MiMeDB: Showing metabocard for NADP (MMDBc0029481)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:24:02 UTC

Update Date

2022-08-31 10:31:31 UTC

Metabolite ID

MMDBc0029481

Metabolite Identification

Common Name

NADP

Description

Nicotinamide adenine dinucleotide phosphate. A coenzyme composed of ribosylnicotinamide 5-phosphate (NMN) coupled by pyrophosphate linkage to the 5-phosphate adenosine 2,5-bisphosphate. It serves as an electron carrier in a number of reactions, being alternately oxidized (NADP+) and reduced (NADPH). (Dorland, 27th ed.) Hydrogen carrier in biochemical redox systems. In the hexose monophosphoric acid system it is reduced to Dihydrocoenzyme and reoxidation in the presence of flavoproteins (Dictionary of Organic Compounds)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END


  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
MMDBc0029481

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-O

> <FORMULA>
C21H29N7O17P3

> <MOLECULAR_WEIGHT>
744.4129

> <EXACT_MASS>
744.083277073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89042519187588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-10.400339179050357

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8806057939297047

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6557887325664358

> <JCHEM_PKA_STRONGEST_BASIC>
4.002014556353763

> <JCHEM_POLAR_SURFACE_AREA>
364.7899999999999

> <JCHEM_REFRACTIVITY>
152.86979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  P   UNK     0      27.900 -24.924   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      24.843 -16.885   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      22.197 -16.545   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      28.572 -19.837   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.815 -15.999   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.957 -23.803   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.795 -22.695   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.068 -17.818   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.780 -19.466   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.441 -19.739   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.777 -17.139   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.618 -15.951   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.780 -23.867   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.021 -25.980   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.844 -26.044   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.910 -18.109   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.603 -15.124   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.777 -15.660   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.791 -17.966   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.240 -11.908   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      30.858 -20.952   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.077 -16.379   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0      33.245 -21.668   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.379 -18.187   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      33.975 -17.573   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      35.805 -19.514   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      12.659 -11.236   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.515 -22.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.061 -21.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.448 -21.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.097 -20.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.776 -18.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.241 -18.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.131 -16.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.648 -17.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.872 -19.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.552 -16.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.734 -19.686   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.791 -22.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.209 -20.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.465 -14.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.593 -16.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.368 -13.808   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.330 -19.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.496 -15.707   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.883 -14.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.500 -17.131   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.755 -12.317   0.000  0.00  0.00           C+0
CONECT    1    6   13   14   15                                             
CONECT    2    8   12   16   18                                             
CONECT    3   11   12   17   19                                             
CONECT    4   30   31                                                       
CONECT    5   34   35                                                       
CONECT    6    1   28                                                       
CONECT    7   29                                                            
CONECT    8    2   36                                                       
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11    3   37                                                       
CONECT   12    2    3                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20   48                                                            
CONECT   21   30   38   39                                                  
CONECT   22   35   41   42                                                  
CONECT   23   39   40                                                       
CONECT   24   38   47                                                       
CONECT   25   44   47                                                       
CONECT   26   44                                                            
CONECT   27   48                                                            
CONECT   28    6   29   30                                                  
CONECT   29    7   28   31                                                  
CONECT   30    4   21   28                                                  
CONECT   31    4   29   36                                                  
CONECT   32    9   33   34                                                  
CONECT   33   10   32   35                                                  
CONECT   34    5   32   37                                                  
CONECT   35    5   22   33                                                  
CONECT   36    8   31                                                       
CONECT   37   11   34                                                       
CONECT   38   21   24   40                                                  
CONECT   39   21   23                                                       
CONECT   40   23   38   44                                                  
CONECT   41   22   43                                                       
CONECT   42   22   45                                                       
CONECT   43   41   46   48                                                  
CONECT   44   25   26   40                                                  
CONECT   45   42   46                                                       
CONECT   46   43   45                                                       
CONECT   47   24   25                                                       
CONECT   48   20   27   43                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0304435
HETATM    1  N1  UNL     1      11.549   0.699  -0.646  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.304  -0.680  -0.438  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.234  -1.522  -0.535  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.959  -1.112  -0.110  1.00  0.00           C  
HETATM    5  C3  UNL     1       9.649  -2.451   0.109  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.355  -2.804   0.418  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.371  -1.844   0.510  1.00  0.00           C  
HETATM    8  N2  UNL     1       7.680  -0.543   0.295  1.00  0.00           N1+
HETATM    9  C6  UNL     1       6.608   0.406   0.406  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.358  -0.158   0.367  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.540   0.996   0.420  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.090   0.635   0.263  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.335   1.779   0.320  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.687   1.402   0.146  1.00  0.00           P  
HETATM   15  O4  UNL     1       0.276   0.543   1.312  1.00  0.00           O  
HETATM   16  O5  UNL     1      -0.192   2.866   0.205  1.00  0.00           O  
HETATM   17  O6  UNL     1       0.355   0.671  -1.324  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.214  -0.895  -1.183  1.00  0.00           P  
HETATM   19  O7  UNL     1      -0.758  -1.352  -2.510  1.00  0.00           O  
HETATM   20  O8  UNL     1       1.066  -1.914  -0.740  1.00  0.00           O  
HETATM   21  O9  UNL     1      -1.430  -1.063  -0.036  1.00  0.00           O  
HETATM   22  C9  UNL     1      -2.459  -0.144  -0.261  1.00  0.00           C  
HETATM   23  C10 UNL     1      -3.555  -0.277   0.751  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.550   0.640   0.503  1.00  0.00           O  
HETATM   25  C11 UNL     1      -5.651   0.122   1.138  1.00  0.00           C  
HETATM   26  N3  UNL     1      -6.879   0.821   0.816  1.00  0.00           N  
HETATM   27  C12 UNL     1      -7.626   1.540   1.673  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.700   2.050   1.034  1.00  0.00           N  
HETATM   29  C13 UNL     1      -8.656   1.662  -0.250  1.00  0.00           C  
HETATM   30  C14 UNL     1      -9.500   1.906  -1.313  1.00  0.00           C  
HETATM   31  N5  UNL     1     -10.671   2.685  -1.215  1.00  0.00           N  
HETATM   32  N6  UNL     1      -9.148   1.346  -2.500  1.00  0.00           N  
HETATM   33  C15 UNL     1      -8.031   0.602  -2.599  1.00  0.00           C  
HETATM   34  N7  UNL     1      -7.206   0.363  -1.564  1.00  0.00           N  
HETATM   35  C16 UNL     1      -7.507   0.891  -0.369  1.00  0.00           C  
HETATM   36  C17 UNL     1      -5.679  -1.310   0.632  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.388  -2.095   1.539  1.00  0.00           O  
HETATM   38  P3  UNL     1      -7.640  -2.939   0.821  1.00  0.00           P  
HETATM   39  O12 UNL     1      -8.175  -3.938   1.838  1.00  0.00           O  
HETATM   40  O13 UNL     1      -8.937  -1.951   0.383  1.00  0.00           O  
HETATM   41  O14 UNL     1      -7.140  -3.781  -0.555  1.00  0.00           O  
HETATM   42  C18 UNL     1      -4.187  -1.657   0.671  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.883  -2.432   1.773  1.00  0.00           O  
HETATM   44  C19 UNL     1       5.090   1.793  -0.724  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.902   3.164  -0.583  1.00  0.00           O  
HETATM   46  C20 UNL     1       6.568   1.424  -0.688  1.00  0.00           C  
HETATM   47  O17 UNL     1       7.368   2.507  -0.356  1.00  0.00           O  
HETATM   48  C21 UNL     1       8.935  -0.210  -0.003  1.00  0.00           C  
HETATM   49  H1  UNL     1      11.743   1.359   0.130  1.00  0.00           H  
HETATM   50  H2  UNL     1      11.533   1.057  -1.620  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.452  -3.188   0.029  1.00  0.00           H  
HETATM   52  H4  UNL     1       8.159  -3.865   0.582  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.376  -2.177   0.754  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.722   0.937   1.374  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.706   1.556   1.348  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.917   0.119  -0.702  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.811  -0.013   1.113  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.035   3.380   0.997  1.00  0.00           H  
HETATM   59  H11 UNL     1       1.100  -2.049   0.247  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.055   0.883  -0.192  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.838  -0.309  -1.294  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.112  -0.177   1.765  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.486   0.073   2.219  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.420   1.703   2.727  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.568   2.312  -1.563  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.632   3.626  -0.795  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.771   0.163  -3.572  1.00  0.00           H  
HETATM   68  H20 UNL     1      -6.094  -1.410  -0.371  1.00  0.00           H  
HETATM   69  H21 UNL     1      -9.351  -1.632   1.210  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.189  -4.032  -0.439  1.00  0.00           H  
HETATM   71  H23 UNL     1      -3.881  -2.103  -0.287  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.556  -1.893   2.540  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.597   1.404  -1.655  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.881   3.418   0.361  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.818   1.024  -1.684  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.459   2.540   0.611  1.00  0.00           H  
HETATM   77  H29 UNL     1       9.123   0.853  -0.165  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3    4
CONECT    4    5    5   48
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   48   48
CONECT    9   10   46   54
CONECT   10   11
CONECT   11   12   44   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   59
CONECT   21   22
CONECT   22   23   60   61
CONECT   23   24   42   62
CONECT   24   25
CONECT   25   26   36   63
CONECT   26   27   35
CONECT   27   28   28   64
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   65   66
CONECT   32   33   33
CONECT   33   34   67
CONECT   34   35   35
CONECT   36   37   42   68
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   69
CONECT   41   70
CONECT   42   43   71
CONECT   43   72
CONECT   44   45   46   73
CONECT   45   74
CONECT   46   47   75
CONECT   47   76
CONECT   48   77
END

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END

Synonyms

Value	Source
beta-Nicotinamide adenine dinucleotide phosphate	ChEBI
NADP+	ChEBI
Nicotinamide adenine dinucleotide phosphate	ChEBI
Oxidized nicotinamide-adenine dinucleotide phosphate	ChEBI
TPN	ChEBI
Triphosphopyridine nucleotide	ChEBI
beta-NADP+	Kegg
b-Nicotinamide adenine dinucleotide phosphate	Generator
b-Nicotinamide adenine dinucleotide phosphoric acid	Generator
beta-Nicotinamide adenine dinucleotide phosphoric acid	Generator
Β-nicotinamide adenine dinucleotide phosphate	Generator
Β-nicotinamide adenine dinucleotide phosphoric acid	Generator
Nicotinamide adenine dinucleotide phosphoric acid	Generator
Oxidized nicotinamide-adenine dinucleotide phosphoric acid	Generator
b-NADP+	Generator
Β-nadp+	Generator
Coenzyme II	MeSH
Dinucleotide phosphate, nicotinamide-adenine	MeSH
NADPH	MeSH
Nicotinamide-adenine dinucleotide phosphate	MeSH
Nucleotide, triphosphopyridine	MeSH
Phosphate, nicotinamide-adenine dinucleotide	MeSH
Adenine-nicotinamide dinucleotide phosphate	HMDB
b-NADP	HMDB
b-TPN	HMDB
beta-NADP	HMDB
beta-TPN	HMDB
Codehydrase II	HMDB
Codehydrogenase II	HMDB
Cozymase II	HMDB
NAD phosphate	HMDB

Molecular Formula

C₂₁H₂₉N₇O₁₇P₃

Average Mass

744.4129

Monoisotopic Mass

744.083277073

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

CAS Registry Number

53-59-8

SMILES

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

XJLXINKUBYWONI-NNYOXOHSSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Hydroxamic acid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.15 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-10	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.66	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	364.79 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.87 m³·mol⁻¹	ChemAxon
Polarizability	60.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9231470300-9e17b00343fde5427c48	2017-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00dl-0000229600-bd164bae0cc54f45b961	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-0027900000-25e0180b7638ed18e207	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0011953000-c328377f842fac60b55e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-0ec3670e706b086d382a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00dl-0000109700-df2a731fd5f55e9e7a8e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0011953000-981d13d6b50f18ebc910	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-f9526262833104be0a2e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-c0cedd489befb2073370	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0219003700-2f52e3c5db41066a112c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301009000-a3d0c464e56f6e320c80	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0000090000-c18a7719161c63a71938	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0udi-0000009000-1dde5b221786fe375304	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0209000700-02057593d6470f6a2075	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301109000-bf4996084c09a9176489	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301009000-b3e8d304dfdc4711e0ce	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0udi-0000009000-384d275a638928dd40f1	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1000000900-b0b6966dffa0668455c4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-7100000900-fb944feb508487f250a5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-9100000000-2fe9ef99497bf15191d1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1000000900-8e9739738c1e21ad0cfb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0000000900-5168590e47e1994b82e9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-2910001000-5066541857e9b5d8bbbf	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

All Tissues
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000015	24R,25-Dihydroxyvitamin D2	1-a,24R,25-Trihydroxyvitamin D2	Not Available	VMH	6974773
MMDBr0000016	Secalciferol	24-Hydroxycalcitriol	Not Available	VMH	15574355
MMDBr0000017	Ercalcitriol	1-a,24R,25-Trihydroxyvitamin D2	Not Available	VMH	6974773
MMDBr0000018	Calcitriol	24-Hydroxycalcitriol	Not Available	VMH	15574355
MMDBr0000025	25-Hydroxyvitamin D2	24R,25-Dihydroxyvitamin D2	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	15358094 8266831
MMDBr0000026	Calcidiol	Secalciferol	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	15358094 8266831
MMDBr0000035	25-Hydroxyvitamin D2	Ercalcitriol	cytochrome P450, family 27, subfamily B, polypeptide 1	VMH	14671156 9333115
MMDBr0000036	Calcidiol	Calcitriol	cytochrome P450, family 27, subfamily B, polypeptide 1	VMH	14671156 9333115
MMDBr0000038	2-Aminoacrylic acid	Cysteic acid	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 3	VMH	3346220 6351723
MMDBr0000052	3,4-Dihydroxyphenylacetaldehyde	3,4-Dihydroxybenzeneacetic acid	aldehyde dehydrogenase 3 family, member A1	VMH	11306106 2071588
MMDBr0000054	3,4-Dihydroxymandelaldehyde	3,4-Dihydroxymandelic acid	aldehyde dehydrogenase 3 family, member B1	VMH	10424772 12616643
MMDBr0000061	3-Decaprenyl-4-Hydroxybenzoate	3,4-dihydroxy-5-all-trans-decaprenylbenzoate	Not Available	VMH	11051212
MMDBr0000062	3-Dehydrosphinganine	Sphinganine	3-ketodihydrosphingosine reductase	VMH; KEGG	30371894
MMDBr0000077	3-Methoxy-4-hydroxyphenylglycolaldehyde	Vanillylmandelic acid	aldehyde dehydrogenase 1 family, member A3	VMH	30371894
MMDBr0000095	4-Hydroxyphenylacetaldehyde	p-Hydroxyphenylacetic acid	Not Available	VMH	3753983
MMDBr0000211	Hydroxyacetone	BPG	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH	1537826 16037240 8853285
MMDBr0000212	Acetone	Hydroxyacetone	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH	1537826 16037240 8853285
MMDBr0000246	N-Acetyl-L-glutamyl 5-phosphate	N-Acetyl-L-glutamate 5-semialdehyde	aldehyde dehydrogenase 18 family, member A1	VMH	30371894
MMDBr0000258	Progesterone	20a-Dihydroprogesterone	aldo-keto reductase family 1, member C1	VMH	8486699
MMDBr0000260	7a-Hydroxy-cholestene-3-one	7a-Hydroxy-5b-cholestan-3-one	Not Available	VMH	30371894
MMDBr0000280	Ethanol	Acetaldehyde	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	11003211 14576493 19382904 19382905
MMDBr0000285	Acetaldehyde	Acetic acid	aldehyde dehydrogenase 1 family, member A2	VMH; KEGG	12616643
MMDBr0000294	BPG	Hydroxyacetone	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH; KEGG	12071861 1537826 9823300
MMDBr0000295	Hydroxyacetone	(S)-Propane-1,2-diol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	12071861 1537826 9823300
MMDBr0000298	2-Aminomuconic acid	Oxoadipic acid	Not Available	VMH; KEGG	30371894
MMDBr0000320	L-Arabinose	L-Arabitol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	12071861 12359133 15234337 9823300
MMDBr0000392	Biliverdin	Bilirubin	biliverdin reductase A	VMH; KEGG	12456881 7656592 8117274
MMDBr0000411	4,4-Dimethylcholesta-8,14,24-trienol	14-demethyllanosterol	transmembrane 7 superfamily member 2	VMH	16784888
MMDBr0000436	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	10710235 14506130
MMDBr0000438	zymosterol intermediate 2	zymosterol intermediate 2	hydroxysteroid (17-beta) dehydrogenase 4	VMH	12829805
MMDBr0000439	14-demethyllanosterol	4beta-methylzymosterol-4alpha-carboxylic acid	methylsterol monooxygenase 1	VMH	30371894
MMDBr0000440	3-Keto-4-methylzymosterol	zymosterol intermediate 2	NAD(P) dependent steroid dehydrogenase-like	VMH	30371894
MMDBr0000455	(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid	Prostaglandin E1	carbonyl reductase 1	VMH	8740524 9740676
MMDBr0000456	Protein tyrosine	Prostaglandin F2a	carbonyl reductase 1	VMH	8740524 9740676
MMDBr0000463	Cholesterol	25-Hydroxycholesterol	cholesterol 25-hydroxylase	VMH	30371894
MMDBr0000523	2-Decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone	2-Decaprenyl-5-Hydroxy-6-Methoxy-3-Methyl-1,4-Benzoquinone	coenzyme Q7 homolog, ubiquinone (yeast)	VMH	11051212 1965190 7380842
MMDBr0000624	Dehydroascorbic acid	Ascorbic acid	glutaredoxin (thioltransferase)	VMH	11297543
MMDBr0000670	7-Dehydrocholesterol	Cholesterol	7-dehydrocholesterol reductase	VMH	15670717
MMDBr0000671	Dihydroceramide	Ceramide (d18:1/18:0)	delta(4)-desaturase, sphingolipid 1	VMH	9188692
MMDBr0000833	Dihydrouracil	Uracil	Not Available	VMH; KEGG	1512248 8221682
MMDBr0000834	Dihydrothymine	Thymine	Not Available	VMH	1512248 8221682
MMDBr0000881	Ethanol	Acetaldehyde	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH	10620320 17084996 17084997
MMDBr0001137	Gamma-linolenoyl-CoA	8Z,11Z,14Z-eicosatrienoyl-CoA	ELOVL fatty acid elongase 2	VMH	11138005 15189125
MMDBr0001138	Malonyl-CoA	Eicosatetranoyl coenzyme A	ELOVL fatty acid elongase 2	VMH	11138005 15189125
MMDBr0001139	Arachidonyl-CoA	Adrenyl coenzyme A	ELOVL fatty acid elongase 2	VMH	11138005 15189125
MMDBr0001140	Malonyl-CoA	Clupanodonyl CoA	ELOVL fatty acid elongase 2	VMH	11138005 15189125
MMDBr0001141	Dodecanoic acid	12-Hydroxydodecanoic acid	cytochrome P450, family 4, subfamily A, polypeptide 11	VMH	11996015 7679927 8274222
MMDBr0001142	Myristic acid	Omega Hydroxy Tetradecanoate (N-C14:0)	cytochrome P450, family 4, subfamily A, polypeptide 11	VMH	11996015 7679927 8274222
MMDBr0001143	Palmitic acid	16-Hydroxy hexadecanoic acid	cytochrome P450, family 4, subfamily A, polypeptide 11	VMH	11996015 7679927 8274222
MMDBr0001191	Malonyl-CoA	Decanoyl-CoA (N-C10:0CoA)	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001192	Decanoyl-CoA (N-C10:0CoA)	Lauroyl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492
MMDBr0001193	Lauroyl-CoA	Tetradecanoyl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001194	Malonyl-CoA	Palmityl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001195	Malonyl-CoA	Stearoyl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001196	Malonyl-CoA	Octanoyl-CoA	fatty acid synthase	VMH	11756679 15507492 2669958
MMDBr0001217	Folic acid	Dihydrofolic acid	dihydrofolate reductase	VMH; KEGG	30371894
MMDBr0001242	10-Formyltetrahydrofolic acid	Tetrahydrofolic acid	aldehyde dehydrogenase 1 family, member L1	VMH; KEGG	2733692
MMDBr0001257	L-Glutamic acid 5-phosphate	L-Glutamic-gamma-semialdehyde	aldehyde dehydrogenase 18 family, member A1	VMH; KEGG	10037775
MMDBr0001259	Glucose 6-phosphate	6-Phosphonoglucono-D-lactone	glucose-6-phosphate dehydrogenase	VMH	10349511 12831846 2156506
MMDBr0001266	D-Galactose	Galactitol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH; KEGG	12704219
MMDBr0001281	GDP-4-Dehydro-6-deoxy-D-mannose	GDP-L-Fucose	Not Available	VMH; KEGG	30371894
MMDBr0001333	L-Gulono-1,4-lactone	D-Glucurono-6,3-lactone	Not Available	VMH	30371894
MMDBr0001338	L-Glutamic acid	Oxoglutaric acid	glutamate dehydrogenase 1	VMH; KEGG	30371894
MMDBr0001356	Glyoxylic acid	Glycolic acid	Not Available	VMH; KEGG	30371894
MMDBr0001357	Glyoxylic acid	Glycolic acid	Not Available	VMH; KEGG	30371894
MMDBr0001373	6-Phosphogluconic acid	D-Ribulose 5-phosphate	phosphogluconate dehydrogenase	VMH; KEGG	30371894
MMDBr0001382	Oxidized glutathione	Glutathione	glutathione reductase	VMH	10708558
MMDBr0001383	Oxidized glutathione	Glutathione	glutathione reductase	VMH; KEGG	30371894
MMDBr0001397	D-Glucuronic acid	L-Gulonate	Not Available	VMH; KEGG	30371894
MMDBr0001401	Hydrogen Ion	Hydrogen peroxide	Not Available	VMH; KEGG	30371894
MMDBr0001446	3-Hydroxy-3-methylglutaryl-CoA	Mevalonic acid	3-hydroxy-3-methylglutaryl-CoA reductase	VMH	2991281
MMDBr0001454	Heme	Biliverdin	heme oxygenase (decycling) 1	VMH	16356137
MMDBr0001464	Hydroxypyruvic acid	Glyceric acid	glyoxylate reductase/hydroxypyruvate reductase	VMH; KEGG	30371894
MMDBr0001467	Cortisone	Cortisol	hydroxysteroid (11-beta) dehydrogenase 1	VMH	11673786 15466942 7859916
MMDBr0001469	Estrone	Estradiol	hydroxysteroid (17-beta) dehydrogenase 1	VMH; KEGG	30371894
MMDBr0001470	3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA	3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA	hydroxysteroid (17-beta) dehydrogenase 4	VMH	30371894
MMDBr0001471	Estrone	Estradiol	hydroxysteroid (17-beta) dehydrogenase 7	VMH; KEGG	30371894
MMDBr0001473	Androsterone	16a-Hydroxydehydroisoandrosterone	hydroxysteroid (17-beta) dehydrogenase 7	VMH	14643063
MMDBr0001475	Androstanedione	Androsterone	aldo-keto reductase family 1, member C4	VMH	14643063 7650035
MMDBr0001481	16a-Hydroxydehydroisoandrosterone	Androstanedione	hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 2	VMH	11384872 14643063
MMDBr0001482	7a-Hydroxycholesterol	7a-Hydroxy-cholestene-3-one	hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 7	VMH	30371894
MMDBr0001493	Isocitric acid	Oxoglutaric acid	Not Available	VMH	10521434
MMDBr0001494	Isocitric acid	Oxoglutaric acid	isocitrate dehydrogenase 1 (NADP+), soluble	VMH; KEGG	30371894
MMDBr0001495	Isocitric acid	Oxoglutaric acid	isocitrate dehydrogenase 2 (NADP+), mitochondrial	VMH	12234803 8187868
MMDBr0001522	Malonyl-CoA	Palmitic acid	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001533	L-Kynurenine	L-3-Hydroxykynurenine	Not Available	VMH; KEGG	30371894
MMDBr0001588	Lanosterin	4,4-Dimethylcholesta-8,14,24-trienol	cytochrome P450, family 4, subfamily F, polypeptide 8	VMH	10405341
MMDBr0001592	Lathosterol	7-Dehydrocholesterol	cytochrome P450, family 7, subfamily A, polypeptide 1	VMH	10344195
MMDBr0001637	Melatonin	6-Hydroxymelatonin	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH	15616152
MMDBr0001692	5,10-Methylene-THF	5,10-Methenyltetrahydrofolic acid	methylenetetrahydrofolate dehydrogenase (NADP+ dependent) 1, methenyltetrahydrofolate cyclohydrolase, formyltetrahydrofolate synthetase	VMH; KEGG	30371894
MMDBr0001770	L-Arginine	N(omega)-Hydroxyarginine	Not Available	VMH	7545544 7558036
MMDBr0001771	N(omega)-Hydroxyarginine	Citrulline	nitric oxide synthase 1 (neuronal)	VMH	7545544 7558036
MMDBr0001840	Cholesterol	4-Methylpentanal	cytochrome P450, family 11, subfamily A, polypeptide 1	VMH	16232916
MMDBr0001841	Deoxycorticosterone	Corticosterone	cytochrome P450, family 11, subfamily B, polypeptide 1	VMH	1741400
MMDBr0001842	Cortexolone	Cortisol	cytochrome P450, family 11, subfamily B, polypeptide 1	VMH	15755848 1741400
MMDBr0001843	Deoxycorticosterone	Aldosterone	cytochrome P450, family 11, subfamily B, polypeptide 2	VMH	1741400
MMDBr0001844	Pregnenolone	17a-Hydroxypregnenolone	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	7893148
MMDBr0001845	17a-Hydroxypregnenolone	Acetaldehyde	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	12915666 7893148
MMDBr0001846	Progesterone	17-Hydroxyprogesterone	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	7893148
MMDBr0001847	Testosterone	Estradiol	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	2208160
MMDBr0001848	Estradiol	4-Hydroxyestradiol	cytochrome P450, family 1, subfamily B, polypeptide 1	VMH	15579107 8910454
MMDBr0001849	Progesterone	Deoxycorticosterone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH	16541276 18381579 18381580
MMDBr0001850	17-Hydroxyprogesterone	Cortexolone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH	16541276 18381579 18381580
MMDBr0001851	5-b-Cholestane-3a ,7a ,12a-triol	27-Deoxy-5b-cyprinol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001852	27-Deoxy-5b-cyprinol	3Alpha,7Alpha,12Alpha-Trihydroxy-5Beta-Cholestan-26-Al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001853	3Alpha,7Alpha,12Alpha-Trihydroxy-5Beta-Cholestan-26-Al	3a,7a,12a-Trihydroxy-5b-cholestanoic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001854	3a,7a-Dihydroxy-5b-cholestane	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001855	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001856	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001857	Cholesterol	27-Hydroxycholesterol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001858	Coumarin	Umbelliferone	cytochrome P450, family 2, subfamily A, polypeptide 13	VMH	15579107 9827545
MMDBr0001859	Antipyrine	Demethylated antipyrine	cytochrome P450, family 2, subfamily C, polypeptide 18	VMH	15579107 8110777
MMDBr0001860	Omeprazole	5-Hydroxy Omeprazole	cytochrome P450, family 2, subfamily C, polypeptide 19	VMH	15579107 3442670
MMDBr0001861	Paclitaxel	6 Alpha Hydroxy Taxol/ 6 Alpha Hydroxy Paclitaxel	cytochrome P450, family 2, subfamily C, polypeptide 8	VMH	15579107
MMDBr0001862	Tolbutamide	4-Hydroxy tolbutamide	cytochrome P450, family 2, subfamily C, polypeptide 9	VMH	15579107 2827463 3032244
MMDBr0001863	D-Limonene	Aromatic oxo acid	cytochrome P450, family 2, subfamily C, polypeptide 19	VMH	11950794 11996015
MMDBr0001864	D-Limonene	Perilla alcohol	cytochrome P450, family 2, subfamily C, polypeptide 19	VMH; KEGG	30371894
MMDBr0001865	(+)-a-Pinene	Alpha-Pinene-oxide	cytochrome P450, family 2, subfamily C, polypeptide 19	VMH	11950794 11996015
MMDBr0001866	Debrisoquine	4-Hydroxydebrisoquine	cytochrome P450, family 2, subfamily D, polypeptide 6	VMH	15579107
MMDBr0001867	4-Nitrophenol	4-Nitrocatechol	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH	15579107 3233219
MMDBr0001868	naphthalene	(1R,2S)-Naphthalene 1,2-oxide	cytochrome P450, family 2, subfamily F, polypeptide 1	VMH	15579107 1974816
MMDBr0001869	24-Hydroxycholesterol	(24S)-7Alpha,24-Dihydroxycholesterol	cytochrome P450, family 39, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001870	Testosterone	W Hydroxytestosterone	cytochrome P450, family 3, subfamily A, polypeptide 43	VMH	15579107
MMDBr0001871	Aflatoxin B1	2,3-Epoxyaflatoxin B1	cytochrome P450, family 3, subfamily A, polypeptide 5	VMH	15579107
MMDBr0001872	Testosterone	6beta-Hydroxytestosterone	cytochrome P450, family 3, subfamily A, polypeptide 7	VMH	15579107 2722762
MMDBr0001873	Cholesterol	24-Hydroxycholesterol	cytochrome P450, family 46, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001874	Arachidonic acid	12-HETE	cytochrome P450, family 2, subfamily F, polypeptide 1	VMH	11996015 15579107 2574990
MMDBr0001875	Arachidonic acid	20-Hydroxyeicosatetraenoic acid	cytochrome P450, family 4, subfamily F, polypeptide 12	VMH	15579107
MMDBr0001876	Leukotriene B4	20-Hydroxy-leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 12	VMH	15145985 15579107 8026587 8486631
MMDBr0001877	Ebastine	Hydroxylated Ebastine	cytochrome P450, family 4, subfamily F, polypeptide 12	VMH	15579107
MMDBr0001878	Arachidonic acid	18-Hydroxyarachidonic acid	cytochrome P450, family 4, subfamily F, polypeptide 8	VMH	10405341 15579107
MMDBr0001879	Cholesterol	7a-Hydroxycholesterol	cytochrome P450, family 7, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001880	25-Hydroxycholesterol	7-a,25-Dihydroxycholesterol	cytochrome P450, family 7, subfamily B, polypeptide 1	VMH	30371894
MMDBr0001881	7a-Hydroxy-cholestene-3-one	7a,12a-Dihydroxy-cholestene-3-one	cytochrome P450, family 8, subfamily B, polypeptide 1	VMH	30371894
MMDBr0001883	20-Hydroxy-leukotriene B4	20-Carboxy-leukotriene B4	Not Available	VMH	11160764 2172735 3001504
MMDBr0001885	L-D-1-Pyrroline-5-carboxylic acid	L-Proline	pyrroline-5-carboxylate reductase 1	VMH; KEGG	30371894
MMDBr0001925	Arachidonic acid	Prostaglandin H2	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	14511332 1907252
MMDBr0001926	Arachidonic acid	Prostaglandin H2	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	14511332 1907252
MMDBr0001977	D-Lactaldehyde	Propylene glycol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	12071861 1537826 9823300
MMDBr0002050	Retinal	all-trans-Retinoic acid	Not Available	VMH	1503811
MMDBr0002052	13-cis-Retinal	13-cis-Retinoic acid	Not Available	VMH	11606944
MMDBr0002053	all-trans-Retinoic acid	4-Hydroxyretinoic acid	Not Available	VMH	1503811
MMDBr0002063	Vitamin A	Retinal	retinol dehydrogenase 10 (all-trans)	VMH; KEGG	30371894
MMDBr0002065	Vitamin A	Retinal	retinol dehydrogenase 11 (all-trans/9-cis/11-cis)	VMH	12226107 12372410 12435598 1503811 15258582 15322982
MMDBr0002067	Vitamin A	Retinal	retinol dehydrogenase 11 (all-trans/9-cis/11-cis)	VMH	12226107 12372410 1503811 15258582 15322982
MMDBr0002084	Oxoglutaric acid	Saccharopine	aminoadipate-semialdehyde synthase	VMH; KEGG	30371894
MMDBr0002085	Saccharopine	L-Glutamic acid	aminoadipate-semialdehyde synthase	VMH; KEGG	30371894
MMDBr0002098	D-Glucose	Sorbitol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	12071861 9823300
MMDBr0002160	Dyspropterin	L-erythro-tetrahydrobiopterin	sepiapterin reductase (7,8-dihydrobiopterin:NADP+ oxidoreductase)	VMH; KEGG	30371894
MMDBr0002162	Dyspropterin	L-erythro-tetrahydrobiopterin	sepiapterin reductase (7,8-dihydrobiopterin:NADP+ oxidoreductase)	VMH	10727395 14729142
MMDBr0002164	squalene	(S)-2,3-epoxysqualene	squalene epoxidase	VMH; KEGG	30371894
MMDBr0002165	Farnesyl pyrophosphate	squalene	farnesyl-diphosphate farnesyltransferase 1	VMH; KEGG	30371894
MMDBr0002166	Testosterone	Dihydrotestosterone	steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1)	VMH	2339109
MMDBr0002206	dTDP-4-Dehydro-6-deoxy-L-mannose	Deoxythymidine diphosphate-L-rhamnose	Not Available	VMH	9893952
MMDBr0002267	Ubiquinone-1	Ubiquinol-10	thioredoxin reductase 1	VMH	12435734 8577704 8999974
MMDBr0002375	Ergocalciferol	25-Hydroxyvitamin D2	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	7690968
MMDBr0002378	Vitamin D3	Calcidiol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	7690968
MMDBr0002410	L-Threo-2-pentulose	D-Xylitol	dicarbonyl/L-xylulose reductase	VMH; KEGG	30371894
MMDBr0002439	N(omega)-Hydroxyarginine	Citrulline	nitric oxide synthase 1 (neuronal)	VMH	11125020 7515853
MMDBr0002440	L-Cysteine	L-Cystine	thioredoxin reductase 1	VMH	18042542
MMDBr0002466	L-Arginine	Citrulline	nitric oxide synthase 1 (neuronal)	VMH	11125020 7515853
MMDBr0002478	Succinic acid semialdehyde	Succinic acid	Not Available	VMH; KEGG	30371894
MMDBr0002490	Dihydrofolic acid	Tetrahydrofolic acid	dihydrofolate reductase	VMH	15153070 16171773 1631094 6882460 962851
MMDBr0002494	Glycerol	D-Glyceraldehyde	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	11716357 6753936 6815419 8916913 9693960
MMDBr0002495	Glycerol	D-Glyceraldehyde	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH; KEGG	30371894
MMDBr0002498	Cytidine 5'-monophosphate-N-acetylneuraminic acid	CMP-N-glycoloylneuraminate	Not Available	VMH	10052592 1964451 2249689
MMDBr0002499	Inosinic acid	Guanosine monophosphate	guanosine monophosphate reductase	VMH	12009299 12669231
MMDBr0002506	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002540	6-Lactoyltetrahydropterin	L-erythro-tetrahydrobiopterin	sepiapterin reductase (7,8-dihydrobiopterin:NADP+ oxidoreductase)	VMH; KEGG	30371894
MMDBr0002547	Isocitric acid	Oxalosuccinic acid	isocitrate dehydrogenase 1 (NADP+), soluble	VMH; KEGG	30371894
MMDBr0002548	Isocitric acid	Oxalosuccinic acid	isocitrate dehydrogenase 1 (NADP+), soluble	VMH; KEGG	30371894
MMDBr0002567	4-Aminobutyraldehyde	gamma-Aminobutyric acid	aldehyde dehydrogenase 1 family, member B1	VMH	10467734 11790142 4817964 8155713 8645224 8786138
MMDBr0002572	Mevalonic acid	3-Hydroxy-3-methylglutaryl-CoA	Not Available	VMH	10698924 11108725 12454262 3745272 3883347
MMDBr0002579	Folic acid	Dihydrofolic acid	dihydrofolate reductase	VMH; KEGG	30371894
MMDBr0002591	Phenylacetaldehyde	Phenylacetic acid	aldehyde dehydrogenase 1 family, member A3	VMH	17379813 18621017
MMDBr0002592	Phenylacetaldehyde	Phenylacetic acid	aldehyde dehydrogenase 1 family, member A3	VMH; KEGG	30371894
MMDBr0002595	Betaine aldehyde	Betaine	aldehyde dehydrogenase 7 family, member A1	VMH	10505788 7646513
MMDBr0002606	presqualene diphosphate	squalene	farnesyl-diphosphate farnesyltransferase 1	VMH	10449533 1527001 7864626 8509416
MMDBr0002625	4-Hydroxyproline	Pyrroline hydroxycarboxylic acid	pyrroline-5-carboxylate reductase 1	VMH	12514185 3768405 6250440 675382
MMDBr0002626	4-Hydroxyproline	Pyrroline hydroxycarboxylic acid	pyrroline-5-carboxylate reductase 1	VMH	12514185 3768405 6250440 675382
MMDBr0002633	Octanoyl-CoA	(2E)-Octenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002637	Lauroyl-CoA	(2E)-Dodecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002649	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002659	25-Hydroxycholesterol	7a-Hydroxy-cholestene-3-one	hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 7	VMH	12679481
MMDBr0002660	Dyspropterin	6-Lactoyltetrahydropterin	sepiapterin reductase (7,8-dihydrobiopterin:NADP+ oxidoreductase)	VMH; KEGG	30371894
MMDBr0002664	Pyrroline hydroxycarboxylic acid	L-Glutamyl-tRNA(Glu)	aldehyde dehydrogenase 4 family, member A1	VMH; KEGG	30371894
MMDBr0002691	Decanoyl-CoA (N-C10:0CoA)	(2E)-Decenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002694	5-b-Cholestane-3a ,7a ,12a-triol	27-Deoxy-5b-cyprinol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	1591235 271969 4026854 7077149
MMDBr0002696	3a,7a-Dihydroxy-5b-cholestane	7a-Hydroxy-5b-cholestan-3-one	aldo-keto reductase family 1, member C4	VMH	1554355 1591235 3459552
MMDBr0002698	3,4-Dihydroxymandelaldehyde	3,4-Dihydroxymandelic acid	aldehyde dehydrogenase 1 family, member A3	VMH	11790142 12604221
MMDBr0002700	Homovanillin	Homovanillic acid	aldehyde dehydrogenase 1 family, member A3	VMH	1898068
MMDBr0002702	3-Methoxy-4-hydroxyphenylglycolaldehyde	Vanillylmandelic acid	aldehyde dehydrogenase 1 family, member A3	VMH	17379813 18621017
MMDBr0002710	14-demethyllanosterol	4,4-Dimethylcholesta-8,14,24-trienol	transmembrane 7 superfamily member 2	VMH	11969204 7946524
MMDBr0002711	Lanosterin	4,4-Dimethylcholesta-8,14,24-trienol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	11969204 7946524
MMDBr0002713	Lathosterol	5a-Cholesta-7,24-dien-3b-ol	24-dehydrocholesterol reductase	VMH	7946524
MMDBr0002719	trans-2-Hexenoyl-CoA	Hexanoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002856	14-demethyllanosterol	4beta-methylzymosterol-4alpha-carboxylic acid	Not Available	VMH	14653780 6299366 7430141
MMDBr0002857	3-Keto-4-methylzymosterol	4alpha-methylzymosterol	hydroxysteroid (17-beta) dehydrogenase 7	VMH	10544267 12732193 12829805
MMDBr0002936	zymosterol intermediate 2	5a-Cholest-8-en-3b-ol	24-dehydrocholesterol reductase	VMH; KEGG	30371894
MMDBr0002969	Hexadecenal	Palmitaldehyde	Not Available	VMH	30371894
MMDBr0002972	Gamma-linolenoyl-CoA	8Z,11Z,14Z-eicosatrienoyl-CoA	Not Available	VMH	30371894
MMDBr0003832	L-Gulonate	D-Glucuronic acid	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	1748675
MMDBr0003843	3-oxoicosanoyl-CoA	3-hydroxyicosanoyl-CoA	Not Available	VMH	10479480
MMDBr0003845	(2E)-eicosenoyl-CoA	Eicosanoyl-CoA	ribosomal protein L14	VMH	10479480
MMDBr0003848	3-oxodocosanoyl-CoA	3-hydroxydocosanoyl-CoA	Not Available	VMH	10479480
MMDBr0003850	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	cyclin-dependent kinase 2 interacting protein	VMH	10479480
MMDBr0003852	3-oxotetracosanoyl-CoA	3-hydroxytetracosanoyl-CoA	Not Available	VMH	10479480
MMDBr0003854	(2E)-lignocerenoyl-CoA	Tetracosanoyl-CoA	Not Available	VMH	10479480
MMDBr0003866	3-Oxooctadecanoyl-CoA	3-hydroxyoctadecanoyl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0003867	3-Oxooctadecanoyl-CoA	3-hydroxyoctadecanoyl-CoA	ELOVL fatty acid elongase 1	VMH	10479480
MMDBr0003869	Trans-Octadec-2-enoyl-CoA	Stearoyl-CoA	Not Available	VMH	10479480
MMDBr0003870	Trans-Octadec-2-enoyl-CoA	Stearoyl-CoA	anaphase promoting complex subunit 11	VMH	10479480
MMDBr0003957	17a-Hydroxypregnenolone	Acetic acid	Not Available	VMH	10049998 7578007
MMDBr0003958	17a-Hydroxypregnenolone	Acetic acid	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	10049998 7578007
MMDBr0003959	17a-Hydroxypregnenolone	Acetic acid	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	10049998 7578007
MMDBr0003973	Vitamin D3	Calcidiol	Not Available	VMH	7937829
MMDBr0003974	Calcidiol	23S,25-dihydroxyvitamin D3	Not Available	VMH	11012668
MMDBr0003975	Calcidiol	23S,25-dihydroxyvitamin D3	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	11012668
MMDBr0004026	Estrone	4-Hydroxyestrone	Not Available	VMH	1449532 9380738
MMDBr0004027	Estrone	4-Hydroxyestrone	Not Available	VMH	1449532 9380738
MMDBr0004028	Estrone	4-Hydroxyestrone	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	1449532 9380738
MMDBr0004029	Estrone	2-Hydroxyestrone	Not Available	VMH; KEGG	30371894
MMDBr0004030	Estrone	2-Hydroxyestrone	Not Available	VMH	1449532 9380738
MMDBr0004031	Estrone	2-Hydroxyestrone	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	1449532 9380738
MMDBr0004038	Estradiol	4-Hydroxyestradiol	Not Available	VMH	1449532 9380738
MMDBr0004043	5,6-Dihydroxyindole	Aminochrome o-semiquinone	Not Available	VMH	0
MMDBr0004044	L-Dopachrome	Dopachrome O-Semiquinone	Not Available	VMH	10903891 12582999
MMDBr0004048	5-Hydroxytryptophol	5-Hydroxyindoleacetaldehyde	Not Available	VMH	10336614
MMDBr0004049	5-Hydroxytryptophol	5-Hydroxyindoleacetaldehyde	alcohol dehydrogenase, iron containing, 1	VMH	10336614
MMDBr0004054	5-b-Cholestane-3a ,7a ,12a-triol	Cholestane-3,7,12,25-tetrol	Not Available	VMH	10706592 11454857 9931427
MMDBr0004055	5-b-Cholestane-3a ,7a ,12a-triol	Cholestane-3,7,12,25-tetrol	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	10706592 11454857 9931427
MMDBr0004056	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	Not Available	VMH	9660774
MMDBr0004057	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004058	Cholestane-3,7,12,25-tetrol	Cholestane-3,7,12,24,25-pentol	Not Available	VMH	11454857
MMDBr0004059	Cholestane-3,7,12,25-tetrol	5Beta-Cholestane-3Alpha,7Alpha,12Alpha,23,25-Pentol	Not Available	VMH	10706592 11454857 9931427
MMDBr0004060	Cholestane-3,7,12,25-tetrol	5Beta-Cholestane-3Alpha,7Alpha,12Alpha,23,25-Pentol	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	10706592 11454857 9931427
MMDBr0004061	3a,7a-Dihydroxy-5b-cholestane	7a-Hydroxy-cholestene-3-one	Not Available	VMH	11454857
MMDBr0004062	Cholestane-3,7,12,25-tetrol	5b-Cholestane-3a,7a,12a,24,25-pentol	Not Available	VMH	10706592 11454857 9931427
MMDBr0004063	Cholestane-3,7,12,25-tetrol	5b-Cholestane-3a,7a,12a,24,25-pentol	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	10706592 11454857 9931427
MMDBr0004064	Cholestane-3,7,12,25-tetrol	5b-Cholestane-3a,7a,12a,25,26-pentol	Not Available	VMH	10706592 11454857 9931427
MMDBr0004065	Cholestane-3,7,12,25-tetrol	5b-Cholestane-3a,7a,12a,25,26-pentol	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	10706592 11454857 9931427
MMDBr0004082	12-Oxo-C-Ltb3	10,11-Dihydro-12R-Hydroxy-Leukotriene C4	carbonyl reductase 1	VMH	8244977
MMDBr0004083	12-Oxo-C-Ltb3	10,11-Dihydro-12R-Hydroxy-Leukotriene C4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977
MMDBr0004084	12-Oxo-C-Ltb3	10,11-Dihydro-12R-Hydroxy-Leukotriene C4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977
MMDBr0004085	3a,7a-Dihydroxy-5b-cholestane	5Beta-Cholestane-3Alpha,7Alpha,27-Triol	Not Available	VMH	11454857
MMDBr0004086	3a,7a-Dihydroxy-5b-cholestane	5Beta-Cholestane-3Alpha,7Alpha,27-Triol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	11454857
MMDBr0004087	27-Hydroxycholesterol	3Beta-Hydroxy-5-Cholestenal	Not Available	VMH	9660774
MMDBr0004088	27-Hydroxycholesterol	3Beta-Hydroxy-5-Cholestenal	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004089	3Beta-Hydroxy-5-Cholestene-27-Oate	3Beta,7Alpha-Dihydroxy-5-Cholestenoate	Not Available	VMH	9660774
MMDBr0004090	3Beta-Hydroxy-5-Cholestene-27-Oate	3Beta,7Alpha-Dihydroxy-5-Cholestenoate	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004091	3Beta,7Alpha-Dihydroxy-5-Cholestenoate	7alpha-Hydroxy-3-oxo-4-cholestenoate	Not Available	VMH	9660774
MMDBr0004092	3Beta,7Alpha-Dihydroxy-5-Cholestenoate	7alpha-Hydroxy-3-oxo-4-cholestenoate	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004093	3Beta-Hydroxy-5-Cholestenal	3Beta-Hydroxy-5-Cholestene-27-Oate	Not Available	VMH	9660774
MMDBr0004094	3Beta-Hydroxy-5-Cholestenal	3Beta-Hydroxy-5-Cholestene-27-Oate	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004114	13-cis-Retinal	4-Oh-13-Cis-Retinal	Not Available	VMH	9647871
MMDBr0004115	13-cis-Retinal	4-Oh-13-Cis-Retinal	cytochrome P450 family 26 subfamily A member 1	VMH	9647871
MMDBr0004116	Retinal	4-Oh-9-Cis-Retinal	Not Available	VMH	9647871
MMDBr0004117	Retinal	4-Oh-9-Cis-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	9647871
MMDBr0004118	Retinal	4-Oh-Retinal	Not Available	VMH	9647871
MMDBr0004119	Retinal	4-Oh-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	9647871
MMDBr0004133	Vitamin A	4-Hydroxyvitamin A1	Not Available	VMH	9581846
MMDBr0004134	Vitamin A	4-Hydroxyvitamin A1	cytochrome P450 family 26 subfamily B member 1	VMH	9581846
MMDBr0004135	all-trans-Retinoic acid	all-trans-18-Hydroxyretinoic acid	Not Available	VMH	10823918 12091498
MMDBr0004136	all-trans-Retinoic acid	all-trans-18-Hydroxyretinoic acid	cytochrome P450 family 26 subfamily B member 1	VMH	10823918 12091498
MMDBr0004140	15-Oxo-Lipoxin A4	13,14-Dihydro-15-Oxo-Lipoxin A4	Not Available	VMH	10837478
MMDBr0004172	Cholic acid	Deoxycholic acid	Not Available	VMH	11344576 12393855
MMDBr0004173	Cholic acid	Deoxycholic acid	cytochrome P450, family 7, subfamily A, polypeptide 1	VMH	11344576 12393855
MMDBr0004202	Estrone	16a-Hydroxyestrone	Not Available	VMH; KEGG	30371894
MMDBr0004203	Estrone	16a-Hydroxyestrone	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0004204	Calcidiol	Secalciferol	Not Available	VMH	12466393 12485911
MMDBr0004205	13-cis-Retinoic acid	5,6-Epoxy-13-Cis-Retinoate	Not Available	VMH	11221542
MMDBr0004206	13-cis-Retinoic acid	5,8-Epoxy-13-Cis-Retinoate	Not Available	VMH	11221542
MMDBr0004209	4-Oxo-9-Cis-Retinoate	9-Cis-4-Oxo-13,14-Dihydro-Retinoate	Not Available	VMH	12117568
MMDBr0004244	(+)-Gama-Tocopherol	13'-Hydroxy-gamma-tocopherol	Not Available	VMH	11997390
MMDBr0004245	(+)-Gama-Tocopherol	13'-Hydroxy-gamma-tocopherol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11997390
MMDBr0004246	13'-Hydroxy-alpha-tocopherol	13'-Carboxy-Alpha-Tocopherol	Not Available	VMH	11997390
MMDBr0004247	13'-Hydroxy-alpha-tocopherol	13'-Carboxy-Alpha-Tocopherol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11997390
MMDBr0004250	alpha-Tocopherol	13'-Hydroxy-alpha-tocopherol	Not Available	VMH	11997390
MMDBr0004251	alpha-Tocopherol	13'-Hydroxy-alpha-tocopherol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11997390
MMDBr0004252	13'-Hydroxy-gamma-tocopherol	13'-Carboxy-Gama-Tocopherol	Not Available	VMH	11997390
MMDBr0004253	13'-Hydroxy-gamma-tocopherol	13'-Carboxy-Gama-Tocopherol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11997390
MMDBr0004258	Lanosterin	24,25-dihydrolanosterol	Not Available	VMH	0
MMDBr0004275	Diazepam	Nordiazepam	Not Available	VMH	9586962
MMDBr0004276	Diazepam	Nordiazepam	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	9586962
MMDBr0004288	Adrenochrome	Adrenochrome O-Semiquinone	Not Available	VMH	9164836
MMDBr0004289	Noradrenochrome	Noradrenochrome O-Semiquinone	Not Available	VMH	9164836
MMDBr0004298	5,6-Dihydroxyindole	Leukoaminochrome	Not Available	VMH	9164836
MMDBr0004316	3a,7a,12a-Trihydroxy-5b-cholestan-26-al	3a,7a,12a-Trihydroxy-5b-cholestanoic acid	Not Available	VMH	9210654 9660774
MMDBr0004317	3a,7a,12a-Trihydroxy-5b-cholestan-26-al	3a,7a,12a-Trihydroxy-5b-cholestanoic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9210654 9660774
MMDBr0004318	7-a,27-Dihydroxycholesterol	3Beta,7Alpha-Dihydroxy-5-Cholestenoate	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004319	Cholestane-3,7,12,24,25-pentol	3Alpha,7Alpha,12Alpha,25-Tetrahydroxy-5Beta-Cholestane-24-One	Not Available	VMH	10706592 9931427
MMDBr0004320	Cholestane-3,7,12,24,25-pentol	3Alpha,7Alpha,12Alpha,25-Tetrahydroxy-5Beta-Cholestane-24-One	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	10706592 9931427
MMDBr0004323	Lithocholic acid	Deoxycholic acid	Not Available	VMH	11980911
MMDBr0004324	Lithocholic acid	Deoxycholic acid	cytochrome P450, family 8, subfamily B, polypeptide 1	VMH	11980911
MMDBr0004349	Cortisol	Acetic acid	Not Available	VMH	10049998
MMDBr0004350	Cortisol	Acetic acid	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	10049998
MMDBr0004351	Cortisol	Acetaldehyde	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	10049998
MMDBr0004353	Prostaglandin F2a	Prostaglandin H2	Not Available	VMH	12543809 7948008
MMDBr0004397	Dihydroxyacetone phosphate acyl ester	1-oleyl-2-lyso-phosphatidate	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	7669785
MMDBr0004415	24-Oxo-1Alpha,25-Dihydroxyvitamin D3	24-Oxo-1Alpha,23,25-Trihydroxyvitamin D3	Not Available	VMH	11012668
MMDBr0004416	24-Oxo-1Alpha,25-Dihydroxyvitamin D3	24-Oxo-1Alpha,23,25-Trihydroxyvitamin D3	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	11012668
MMDBr0004427	2E,4Z,7Z,10Z-Hexadecatetraenoyl Coenzyme A	3Z,7Z,10Z-Hexadecatrienoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	10407780 7775433
MMDBr0004434	Trans-2-Cis,Cis-4,8-Tetradecatrienoyl Coenzyme A	Trans-3-Cis-8-Tetradecadienoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	10407780 7775433
MMDBr0004448	Estradiol	2-Hydroxyestradiol	Not Available	VMH; KEGG	30371894
MMDBr0004449	Estradiol	2-Hydroxyestradiol	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	9380738
MMDBr0004450	20-Hydroxy-leukotriene B4	20-Dihydroxyleukotriene B4	Not Available	VMH	11368003 9799565 9862787
MMDBr0004451	20-Hydroxy-leukotriene B4	20-Dihydroxyleukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11368003 9799565 9862787
MMDBr0004452	20-Dihydroxyleukotriene B4	20-Trihydroxy-Leukotriene-B4	Not Available	VMH	11368003 9799565 9862787
MMDBr0004453	20-Dihydroxyleukotriene B4	20-Trihydroxy-Leukotriene-B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11368003 9799565 9862787
MMDBr0004456	12-Oxo-Leukotriene B4	12-Oxo-20-Hydroxy-Leukotriene B4	Not Available	VMH	11368003 9799565 9862787
MMDBr0004457	12-Oxo-Leukotriene B4	12-Oxo-20-Hydroxy-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11368003 9799565 9862787
MMDBr0004458	12-Oxo-20-Hydroxy-Leukotriene B4	12-Oxo-20-Dihydroxy-Leukotriene B4	Not Available	VMH	11368003 9799565 9862787
MMDBr0004459	12-Oxo-20-Hydroxy-Leukotriene B4	12-Oxo-20-Dihydroxy-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11368003 9799565 9862787
MMDBr0004460	12-Oxo-20-Dihydroxy-Leukotriene B4	12-Oxo-20-Trihydroxy-Leukotriene B4	Not Available	VMH	11368003 9799565 9862787
MMDBr0004461	12-Oxo-20-Dihydroxy-Leukotriene B4	12-Oxo-20-Trihydroxy-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	11368003 9799565 9862787
MMDBr0004476	leukotriene A4	5(S),6(S)-Epoxy-15(S)-Hydroxy-7E,9E,11Z,13E-Eicosatetraenoic Acid Anion	arachidonate 12-lipoxygenase	VMH	10224163 11323741 9870464
MMDBr0004477	leukotriene A4	5(S),6(S)-Epoxy-15(S)-Hydroxy-7E,9E,11Z,13E-Eicosatetraenoic Acid Anion	arachidonate 5-lipoxygenase	VMH	10224163 11323741 9870464
MMDBr0004508	Trans-2-Cis,Cis,Cis-8,11,14-Eicosatetraenoyl Coenzyme A	8Z,11Z,14Z-eicosatrienoyl-CoA	Not Available	VMH	10970790
MMDBr0004509	Trans-2-Cis,Cis,Cis-8,11,14-Eicosatetraenoyl Coenzyme A	8Z,11Z,14Z-eicosatrienoyl-CoA	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004510	Eicosa-2E,8Z,11Z,14Z,17Z-Pentaenoyl Coenzyme A	Eicosatetranoyl coenzyme A	Not Available	VMH	10970790
MMDBr0004511	Eicosa-2E,8Z,11Z,14Z,17Z-Pentaenoyl Coenzyme A	Eicosatetranoyl coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004512	Dihydroandrosterone	Dihydrotestosterone	Not Available	VMH	10487690 11134149
MMDBr0004518	3-Keto-Eicosa-8,11,14,17-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-All-Cis-8,11,14,17-Eicosatetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004519	3-Keto-Eicosa-8,11,14,17-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-All-Cis-8,11,14,17-Eicosatetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004523	2-Trans-7,10,13,16,19-All-Cis-Docosahexaenoyl Coenzyme A	Clupanodonyl CoA	Not Available	VMH	10970790
MMDBr0004524	2-Trans-7,10,13,16,19-All-Cis-Docosahexaenoyl Coenzyme A	Clupanodonyl CoA	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004527	3-Oxo-Docosa-7,10,13,16,19-All-Cis-Pentaenoyl Coenzyme A	3(S)-Hydroxy-Docosa-7,10,13,16,19-All-Cis-Pentaenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004528	3-Oxo-Docosa-7,10,13,16,19-All-Cis-Pentaenoyl Coenzyme A	3(S)-Hydroxy-Docosa-7,10,13,16,19-All-Cis-Pentaenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004531	2-Trans-9,12,15,18,21-All-Cis-Tetracosahexaenoyl Coenzyme A	Tetracosapentaenoyl coenzyme A, n-3	Not Available	VMH	10970790
MMDBr0004532	2-Trans-9,12,15,18,21-All-Cis-Tetracosahexaenoyl Coenzyme A	Tetracosapentaenoyl coenzyme A, n-3	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004535	3-Oxo-All-Cis-6,9,12,15,18-Tetracosapentaenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-9,12,15,18,21-All-Cis-Pentaenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004536	3-Oxo-All-Cis-6,9,12,15,18-Tetracosapentaenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-9,12,15,18,21-All-Cis-Pentaenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004539	Desmosterol	Cholesterol	Not Available	VMH	11111101
MMDBr0004541	4,4-Dimethylcholesta-8(9),14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	transmembrane 7 superfamily member 2	VMH	11111101
MMDBr0004542	4,4-Dimethylcholesta-8(9),14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	transmembrane 7 superfamily member 2	VMH	11111101
MMDBr0004546	24,25,26,27-Tetranor-23-Oxo-Hydroxyvitamin D3	Calcitroic Acid (D3)	Not Available	VMH	11012668
MMDBr0004547	24,25,26,27-Tetranor-23-Oxo-Hydroxyvitamin D3	Calcitroic Acid (D3)	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	11012668
MMDBr0004554	3-Oxo-Docosa-7,10,13,16-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Docosa-7,10,13,16-All-Cis-Tetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004555	3-Oxo-Docosa-7,10,13,16-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Docosa-7,10,13,16-All-Cis-Tetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004556	3-Oxo-Tetracosa-9,12,15,18-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004557	3-Oxo-Tetracosa-9,12,15,18-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004567	3-Oxoeicosa-Cis,Cis-11,14-Dienoyl Coenzyme A	(3S)-Hydroxy-Eicosa-Cis,Cis-11,14-Dienoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004568	3-Oxoeicosa-Cis,Cis-11,14-Dienoyl Coenzyme A	(3S)-Hydroxy-Eicosa-Cis,Cis-11,14-Dienoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004571	Trans,Cis,Cis-2,11,14-Eicosatrienoyl Coenzyme A	(11Z,14Z)-Icosadienoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004572	Trans,Cis,Cis-2,11,14-Eicosatrienoyl Coenzyme A	(11Z,14Z)-Icosadienoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004575	3-Oxo-Docosa-Cis,Cis,Cis-10,13,16-Trienoyl Coenzyme A	3(S)-Hydroxy-10,13,16-All-Cis-Docosatrienoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004576	3-Oxo-Docosa-Cis,Cis,Cis-10,13,16-Trienoyl Coenzyme A	3(S)-Hydroxy-10,13,16-All-Cis-Docosatrienoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004579	Trans,Cis,Cis,Cis-2,10,13,16-Docosatetraenoyl Coenzyme A	10Z,13Z,16Z-Docosatrienoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004580	Trans,Cis,Cis,Cis-2,10,13,16-Docosatetraenoyl Coenzyme A	10Z,13Z,16Z-Docosatrienoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004581	Trans,Cis,Cis,Cis,Cis-2,10,13,16,19-Docosapentaenoyl Coenzyme A	10Z,13Z,16Z,19Z-Docosatetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004582	Trans,Cis,Cis,Cis,Cis-2,10,13,16,19-Docosapentaenoyl Coenzyme A	10Z,13Z,16Z,19Z-Docosatetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004585	3-Oxo-Docosa-10,13,16,19-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Docosa-10,13,16,19-All-Cis-Tetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004586	3-Oxo-Docosa-10,13,16,19-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Docosa-10,13,16,19-All-Cis-Tetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004589	Trans,Cis,Cis,Cis,Cis-2,12,15,18,21-Tetracosapentaenoyl Coenzyme A	12Z,15Z,18Z,21Z-Tetracosatetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004590	Trans,Cis,Cis,Cis,Cis-2,12,15,18,21-Tetracosapentaenoyl Coenzyme A	12Z,15Z,18Z,21Z-Tetracosatetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004593	3-Oxo-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004594	3-Oxo-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	3(S)-Hydroxy-Tetracosa-12,15,18,21-All-Cis-Tetraenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004624	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	3(S)-Hydroxy-11-Cis-Eicosenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004625	3-Oxo-11-Cis-Eicosenoyl Coenzyme A	3(S)-Hydroxy-11-Cis-Eicosenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004628	Trans,Cis-2,11-Eicosadienoyl Coenzyme A	11Z-Eicosenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004629	Trans,Cis-2,11-Eicosadienoyl Coenzyme A	11Z-Eicosenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004630	3-Oxo-13Cis-Docosenoyl Coenzyme A	3(S)-Hydroxy-13Cis-Docosenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004631	3-Oxo-13Cis-Docosenoyl Coenzyme A	3(S)-Hydroxy-13Cis-Docosenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004634	Trans,Cis-2,13-Docosadienoyl Coenzyme A	13Z-docosenoyl-CoA	Not Available	VMH	10970790
MMDBr0004635	Trans,Cis-2,13-Docosadienoyl Coenzyme A	13Z-docosenoyl-CoA	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004639	3-Oxo-Cis-15-Tetracosaenoyl Coenzyme A	3(S)-Hydroxy-Cis-15-Tetracosaenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004640	3-Oxo-Cis-15-Tetracosaenoyl Coenzyme A	3(S)-Hydroxy-Cis-15-Tetracosaenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004643	Trans,Cis-2,15-Tetracosadienoyl Coenzyme A	Nervonyl CoA	Not Available	VMH	10970790
MMDBr0004644	Trans,Cis-2,15-Tetracosadienoyl Coenzyme A	Nervonyl CoA	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004650	3-Oxo-Cis-9-Octadecenoyl Coenzyme A	3(S)-Hydroxy-Cis-9-Octadecenoyl Coenzyme A	Not Available	VMH	10970790
MMDBr0004651	3-Oxo-Cis-9-Octadecenoyl Coenzyme A	3(S)-Hydroxy-Cis-9-Octadecenoyl Coenzyme A	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004654	Trans,Cis-2,9-Octadecadienoyl Coenzyme A	oleoyl-CoA	Not Available	VMH	10970790
MMDBr0004655	Trans,Cis-2,9-Octadecadienoyl Coenzyme A	oleoyl-CoA	ELOVL fatty acid elongase 1	VMH	10970790
MMDBr0004664	27-Deoxy-5b-cyprinol	5Beta-Cholestane-3Alpha,7Alpha,12Alpha,27,27-Pentaol	Not Available	VMH	9210654 9660774
MMDBr0004665	27-Deoxy-5b-cyprinol	5Beta-Cholestane-3Alpha,7Alpha,12Alpha,27,27-Pentaol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9210654 9660774
MMDBr0004695	6-trans-Leukotriene B4	5-Oxo-6-Trans-Leukotriene B4	carbonyl reductase 1	VMH	9694844
MMDBr0004696	6-trans-12-epi-Leukotriene B4	5-Oxo-6E-12-Epi-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	9694844
MMDBr0004697	6-trans-12-epi-Leukotriene B4	5-Oxo-6E-12-Epi-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	9694844
MMDBr0004698	5-Oxo-6E-12-Epi-Leukotriene B4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	9694844
MMDBr0004699	5-Oxo-6E-12-Epi-Leukotriene B4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	9694844
MMDBr0004700	5-Oxo-6E-12-Epi-Leukotriene B4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	9694844
MMDBr0004701	5-Oxo-6E-12-Epi-Leukotriene B4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	9694844
MMDBr0004702	6,7-Dihydro-Leukotriene B4	6,7-Dihydro-5-Oxo-Leukotriene B4	Not Available	VMH	9694844
MMDBr0004703	6,7-Dihydro-Leukotriene B4	6,7-Dihydro-5-Oxo-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	9694844
MMDBr0004745	13'-Hydroxy-alpha-tocotrienol	13'-Carboxy-Alpha-Tocotrienol	Not Available	VMH	10191290 11997390 12368403
MMDBr0004746	13'-Hydroxy-alpha-tocotrienol	13'-Carboxy-Alpha-Tocotrienol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	10191290 11997390 12368403
MMDBr0004759	8(R)-Hydroxy-Hexadeca-2E,4E,6E,10Z-Tetraenoate	8(R)-Hydroxy-Hexadeca-2E,6E,10Z-Trienoate	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	11356170
MMDBr0004760	6(R)-Hydroxy-Tetradeca-2E,4E,8Z-Trienoate	6(R)-Hydroxy-Tetradeca-2E,8Z-Dienoate	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	11356170
MMDBr0004769	8(S)-Hydroxy-Hexadeca-2E,4E,6E,10Z-Tetraenoate	8(S)-Hydroxy-Hexadeca-2E,6E,10Z-Trienoate	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	11356170
MMDBr0004770	6(S)-Hydroxy-Tetradeca-2E,4E,8Z-Trienoate	6(S)-Hydroxy-Tetradeca-2E,8Z-Dienoate	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	11356170
MMDBr0004786	10,11-Dihydro-12-Oxo-Ltb4	10,11-Dihydro-Leukotriene B4	carbonyl reductase 1	VMH	8244977 9862787
MMDBr0004787	10,11-Dihydro-12-Oxo-Ltb4	10,11-Dihydro-12-Epi-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977 9862787
MMDBr0004788	10,11-Dihydro-12-Oxo-Ltb4	10,11-Dihydro-12-Epi-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977 9862787
MMDBr0004789	10,11-Dihydro-12-Epi-Leukotriene B4	20-Oh-10,11-Dihydro-Leukotriene B4	Not Available	VMH	8244977 9862787
MMDBr0004790	10,11-Dihydro-12-Epi-Leukotriene B4	20-Oh-10,11-Dihydro-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	8244977 9862787
MMDBr0004791	10,11-Dihydro-20-Dihydroxy-Leukotriene B4	10,11-Dihydro-20-Trihydroxy-Leukotriene B4	Not Available	VMH	8244977 9862787
MMDBr0004792	10,11-Dihydro-20-Dihydroxy-Leukotriene B4	10,11-Dihydro-20-Trihydroxy-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	8244977 9862787
MMDBr0004793	20-Oh-10,11-Dihydro-Leukotriene B4	10,11-Dihydro-20-Dihydroxy-Leukotriene B4	Not Available	VMH	8244977 9862787
MMDBr0004794	20-Oh-10,11-Dihydro-Leukotriene B4	10,11-Dihydro-20-Dihydroxy-Leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	8244977 9862787
MMDBr0004796	13'-Hydroxy-gamma-tocotrienol	13'-Carboxy-Gama-Tocotrienol	Not Available	VMH	10191290 11997390 12368403
MMDBr0004797	13'-Hydroxy-gamma-tocotrienol	13'-Carboxy-Gama-Tocotrienol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	10191290 11997390 12368403
MMDBr0004825	alpha-Tocotrienol	13'-Hydroxy-alpha-tocotrienol	Not Available	VMH	10191290 11997390 12368403
MMDBr0004826	alpha-Tocotrienol	13'-Hydroxy-alpha-tocotrienol	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	10191290 11997390 12368403
MMDBr0004828	Leukotriene B4	5-Oxo-12(S)-Hydroxy-Eicosa-6E,8Z,10E,14Z-Tetraenoate	carbonyl reductase 1	VMH	1326548 7929234
MMDBr0004829	Leukotriene B4	5-Oxo-12(S)-Hydroxy-Eicosa-6E,8Z,10E,14Z-Tetraenoate	dehydrogenase/reductase (SDR family) member 4	VMH	1326548 7929234
MMDBr0004830	Leukotriene B4	5-Oxo-12(S)-Hydroxy-Eicosa-6E,8Z,10E,14Z-Tetraenoate	dehydrogenase/reductase (SDR family) member 4	VMH	1326548 7929234
MMDBr0004831	5-HETE	20-Hydroxy-5S-Hydroxyeicosatetraenoic Acid	Not Available	VMH	1326548 7929234
MMDBr0004832	5-HETE	20-Hydroxy-5S-Hydroxyeicosatetraenoic Acid	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	1326548 7929234
MMDBr0004835	5-HETE	5-Oxo-(6E,8Z,11Z,14Z)-Eicosatetraenoic Acid	carbonyl reductase 1	VMH	1326548 7929234
MMDBr0004836	5-HETE	5-Oxo-(6E,8Z,11Z,14Z)-Eicosatetraenoic Acid	dehydrogenase/reductase (SDR family) member 4	VMH	1326548 7929234
MMDBr0004837	5-HETE	5-Oxo-(6E,8Z,11Z,14Z)-Eicosatetraenoic Acid	dehydrogenase/reductase (SDR family) member 4	VMH	1326548 7929234
MMDBr0004862	5-HEPE	5-Oxo-EPE	carbonyl reductase 1	VMH	8847485
MMDBr0004863	5-HEPE	5-Oxo-EPE	dehydrogenase/reductase (SDR family) member 4	VMH	8847485
MMDBr0004866	Leukotriene B5	20-Hydroxy-Leukotriene B5	Not Available	VMH	8847485
MMDBr0004867	Leukotriene B5	20-Hydroxy-Leukotriene B5	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	8847485
MMDBr0004871	Leukotriene B4	5,12,20-Trihete	Not Available	VMH	10224163 2377602 9837935
MMDBr0004872	Leukotriene B4	5,12,20-Trihete	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	10224163 2377602 9837935
MMDBr0004874	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid	20-Oh-Hepoxilin A3	Not Available	VMH	10224163 2377602 9837935
MMDBr0004875	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid	20-Oh-Hepoxilin A3	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	10224163 2377602 9837935
MMDBr0004887	12-Hydroxyeicosatetraenoate	5,8,10,14-Eicosatetraenoicacid (12,20-Dihete)	Not Available	VMH	3040745
MMDBr0004888	12-Hydroxyeicosatetraenoate	5,8,10,14-Eicosatetraenoicacid (12,20-Dihete)	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	3040745
MMDBr0004908	S-(9-Deoxy-Delta9,12-Prostaglandin D2)-Glutathione	S-(11-Oh-9-Deoxy-Delta9,12-Prostaglandin D2)-Glutathione	Not Available	VMH	9755286
MMDBr0004909	S-(9-Deoxy-Delta12-Prostaglandin D2)-Glutathione	S-(11-Hydroxy-9-Deoxy-Delta12-Prostaglandin D2)-Glutathione	Not Available	VMH	9755286
MMDBr0004910	Leukotriene E4	20-Hydroxy-leukotriene E4	Not Available	VMH	12054595
MMDBr0004951	Coenzyme A-18-Cooh-16E-Dinor-Lte5	Coenzyme A-18-Cooh-15E-Dinor-Lte4	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	12054595
MMDBr0004957	12-Oxo-20-Carboxy-Leukotriene B4	12-Oxo-10,11-Dihydro-20-Cooh-Ltb4	carbonyl reductase 1	VMH	8244977 9862787
MMDBr0004958	12-Oxo-20-Carboxy-Leukotriene B4	12-Oxo-10,11-Dihydro-20-Cooh-Ltb4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977 9862787
MMDBr0004959	12-Oxo-20-Carboxy-Leukotriene B4	12-Oxo-10,11-Dihydro-20-Cooh-Ltb4	dehydrogenase/reductase (SDR family) member 4	VMH	8244977 9862787
MMDBr0004960	20-Carboxy-leukotriene B4	20-COOH-10,11-Dihydro-Leukotriene B4	carbonyl reductase 1	VMH	8847485 9862787
MMDBr0004961	20-Carboxy-leukotriene B4	20-COOH-10,11-Dihydro-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	8847485 9862787
MMDBr0004962	20-Carboxy-leukotriene B4	20-COOH-10,11-Dihydro-Leukotriene B4	dehydrogenase/reductase (SDR family) member 4	VMH	8847485 9862787
MMDBr0004966	trans-Delta2, cis-delta4-decadienoyl-CoA	3-Decenoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 10	VMH	11356164 7775433
MMDBr0004974	Selenomethionine	Selenomethionine Se-Oxide	Not Available	VMH	30371894
MMDBr0004975	Selenomethionine	Selenomethionine Se-Oxide	flavin containing monooxygenase 1	VMH	30371894
MMDBr0004980	Benzpyrene	Benzo[A]Pyrene-2,3-Oxide	Not Available	VMH	30371894
MMDBr0004981	Benzpyrene	Benzo[A]Pyrene-2,3-Oxide	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0004988	7,12-Dimethylbenz[a]anthracene	7,12-Dimethylbenz[A]Anthracene-3,4-Oxide	Not Available	VMH	30371894
MMDBr0004989	7,12-Dimethylbenz[a]anthracene	7,12-Dimethylbenz[A]Anthracene-3,4-Oxide	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0004993	7,12-Dimethylbenz[A]Anthracene-3,4-Diol	7,12-Dimethylbenz[A]Anthracene-3,4-Diol-1,2-Epoxide	Not Available	VMH	30371894
MMDBr0004994	7,12-Dimethylbenz[A]Anthracene-3,4-Diol	7,12-Dimethylbenz[A]Anthracene-3,4-Diol-1,2-Epoxide	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0004995	Dibenzo[a,l]pyrene	Dibenzo[A,L]Pyrene-11,12-Epoxide	Not Available	VMH	30371894
MMDBr0004996	Dibenzo[a,l]pyrene	Dibenzo[A,L]Pyrene-11,12-Epoxide	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0005181	trans-Delta2, cis-delta4-decadienoyl-CoA	3-Decenoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005182	trans-Delta2, cis-delta4-decadienoyl-CoA	3-Decenoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	11514237
MMDBr0005189	2,4,7-Decatrienoyl Coenzyme A	3,7-Decadienoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005190	2,4,7-Decatrienoyl Coenzyme A	3,7-Decadienoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	11514237
MMDBr0005226	2-Hydroxyphytanoyl Coenzyme A	Formyl-CoA	aldehyde dehydrogenase 3 family, member A2	VMH	11356164 8144536
MMDBr0005241	2,4,7,10-Hexadecatetraenoyl Coenzyme A	3,7,10-Hexadecatrienoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	11514237
MMDBr0005244	2,4,7,10-Hexadecatetraenoyl Coenzyme A	3,7,10-Hexadecatrienoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005247	2,4,7,10,13-Hexadecapentaenoyl Coenzyme A	3,7,10,13-Hexadecatetraenoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005248	2,4,7,10,13-Hexadecapentaenoyl Coenzyme A	3,7,10,13-Hexadecatetraenoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	11514237
MMDBr0005255	Palmitic acid	16-Hydroxy hexadecanoic acid	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	4703570 9827430 15060085
MMDBr0005278	2,4,7,10,13,16-Docosahexenoyl Coenzyme A	3,7,10,13,16-Docosapentenoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005279	2,4,7,10,13,16-Docosahexenoyl Coenzyme A	3,7,10,13,16-Docosapentenoyl Coenzyme A	2,4-dienoyl CoA reductase 2, peroxisomal	VMH	11514237
MMDBr0005282	2,4,7,10,13,16,19-Docosaheptenoyl Coenzyme A	3,7,10,13,16,19-Docosahexenoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005284	Behenic acid	Docosanedioicacid	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	15716582 19783438
MMDBr0005285	Behenic acid	W-Hydroxydocosanoicacid	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	15716582 19783438
MMDBr0005310	Capric acid	W-Hydroxydecanoicacid	cytochrome P450, family 4, subfamily F, polypeptide 2	VMH	8596483
MMDBr0005315	Cis2Trans4Decadienoyl Coenzyme A	3-Decenoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	7818482
MMDBr0005415	Calcidiol	Calcitriol	cytochrome P450, family 27, subfamily B, polypeptide 1	VMH	30371894
MMDBr0005450	Desmosterol	Cholesterol	24-dehydrocholesterol reductase	VMH	30371894
MMDBr0005478	Glucose 6-phosphate	6-Phosphonoglucono-D-lactone	glucose-6-phosphate dehydrogenase	VMH	30371894
MMDBr0005486	6-Phosphogluconic acid	D-Ribulose 5-phosphate	phosphogluconate dehydrogenase	VMH	30371894
MMDBr0005488	3-Hydroxy-3-methylglutaryl-CoA	Mevalonic acid	3-hydroxy-3-methylglutaryl-CoA reductase	VMH	30371894
MMDBr0005500	5,10-Methylene-THF	5-Methyltetrahydrofolic acid	methylenetetrahydrofolate reductase (NAD(P)H)	VMH; KEGG	30371894
MMDBr0005505	L-D-1-Pyrroline-5-carboxylic acid	L-Proline	Not Available	VMH; KEGG	30371894
MMDBr0005720	Linoleic acid	9,10-Epoxyoctadecenoic acid	cytochrome P450, family 2, subfamily D, polypeptide 6	VMH	30371894
MMDBr0006120	Chenodeoxycholic acid	Nutriacholic acid	Not Available	VMH	30371894
MMDBr0006121	Nutriacholic acid	Ursodeoxycholic acid	Not Available	VMH	30371894
MMDBr0006130	3Beta-Hydroxy-5-Cholestenal	Lithocholic acid	Not Available	VMH	30371894
MMDBr0006139	Indole	Indoxyl	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH	30371894
MMDBr0006666	Phenylethylamine	Tyramine	Not Available	VMH	30371894
MMDBr0006667	Tyramine	Dopamine	Not Available	VMH	30371894
MMDBr0006754	Dihydroceramide	Ceramide (d18:1/18:0)	Not Available	VMH	30371894
MMDBr0006755	Palmitic acid	Stearic acid	Not Available	VMH	30371894
MMDBr0006818	Estradiol	Estriol	Not Available	VMH	30371894
MMDBr0006917	Cobalt-precorrin 6	Cobalt-dihydro-precorrin 6	Not Available	VMH	30371894
MMDBr0006963	Precorrin 6A	Precorrin 6B	Not Available	VMH	30371894
MMDBr0006967	Acetoacetyl-CoA	3-Hydroxybutyryl-CoA	Not Available	VMH	30371894
MMDBr0006986	2,3-Dihydrodipicolinate	2,3,4,5-Tetrahydrodipicolinate	Not Available	VMH	30371894
MMDBr0007016	Succinic acid semialdehyde	Succinic acid	Not Available	VMH	30371894
MMDBr0007040	L-Arabitol	L-Arabinose	Not Available	VMH	30371894
MMDBr0007041	4-Aminobutyraldehyde	gamma-Aminobutyric acid	Not Available	VMH	30371894
MMDBr0007047	N-Acetyl-L-glutamate 5-semialdehyde	N-Acetyl-L-glutamyl 5-phosphate	Not Available	VMH	30371894
MMDBr0007060	Flavin mononucleotide	Reduced FMN	Not Available	VMH	30371894
MMDBr0007061	L-Glutamic acid 5-phosphate	L-Glutamic-gamma-semialdehyde	Not Available	VMH	30371894
MMDBr0007068	L-Glutamic acid	Oxoglutaric acid	Not Available	VMH	30371894
MMDBr0007120	L-Arogenate	L-Tyrosine	Not Available	VMH	30371894
MMDBr0007126	5-Methyltetrahydrofolic acid	5,10-Methylene-THF	Not Available	VMH	30371894
MMDBr0007128	2-Octaprenylphenol	2-Octaprenyl-6-hydroxyphenol	Not Available	VMH	30371894
MMDBr0007180	D-Biotin D-sulfoxide	Biotin	Not Available	VMH	30371894
MMDBr0007210	Prephenate	4-Hydroxyphenylpyruvic acid	Not Available	VMH	30371894
MMDBr0007226	(R)-2,3-Dihydroxy-3-methylpentanoate	(R)-3-Hydroxy-3-methyl-2-oxopentanoate	Not Available	VMH	30371894
MMDBr0007307	2,3-Dihydrodipicolinate	2,3,4,5-Tetrahydrodipicolinate	Not Available	VMH	30371894
MMDBr0007308	Dihydrofolic acid	Folic acid	Not Available	VMH	30371894
MMDBr0007309	Dihydrofolic acid	Tetrahydrofolic acid	Not Available	VMH; KEGG	30371894
MMDBr0007318	1-Hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate	Dimethylallylpyrophosphate	Not Available	VMH	30371894
MMDBr0007322	2-Dehydropantoate	(R)-Pantoate	Not Available	VMH	30371894
MMDBr0007415	Glycerol 3-phosphate	Dihydroxyacetone phosphate	Not Available	VMH; KEGG	30371894
MMDBr0007417	beta-D-Glucose 6-phosphate	6-Phosphonoglucono-D-lactone	Not Available	VMH	30371894
MMDBr0007418	Glucose 6-phosphate	6-Phosphonoglucono-D-lactone	Not Available	VMH; KEGG	30371894
MMDBr0007431	L-Glutamic acid	Oxoglutaric acid	Not Available	VMH	30371894
MMDBr0007456	Guanosine monophosphate	Inosinic acid	Not Available	VMH; KEGG	30371894
MMDBr0007473	1-Hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate	Isopentenyl pyrophosphate	Not Available	VMH	30371894
MMDBr0007474	(R)-2,3-Dihydroxy-3-methylbutanoate	(S)-2-Acetolactate	Not Available	VMH	30371894
MMDBr0007493	5,10-Methylene-THF	5,10-Methenyltetrahydrofolic acid	Not Available	VMH; KEGG	30371894
MMDBr0007495	Thymidine 5'-triphosphate	dTDP	Not Available	VMH	30371894
MMDBr0007517	L-Proline	L-D-1-Pyrroline-5-carboxylic acid	Not Available	VMH	30371894
MMDBr0007609	4a-Carbinolamine tetrahydrobiopterin	L-erythro-tetrahydrobiopterin	Not Available	VMH	30371894
MMDBr0007610	Isocitric acid	Oxalosuccinic acid	Not Available	VMH; KEGG	30371894
MMDBr0007678	3-Dehydro-L-gulonate	2,3-Diketo-L-gulonate	Not Available	VMH	30371894
MMDBr0007826	Gluconic acid	2-Dehydro-D-gluconate	Not Available	VMH	30371894
MMDBr0007845	6-Phosphogluconic acid	D-Ribulose 5-phosphate	Not Available	VMH; KEGG	30371894
MMDBr0007852	Glutathione	Oxidized glutathione	Not Available	VMH	30371894
MMDBr0007885	D-Lactaldehyde	Propylene glycol	Not Available	VMH	30371894
MMDBr0007920	Nitric oxide	Nitrate	Not Available	VMH	30371894
MMDBr0007971	dTDP-4-Dehydro-6-deoxy-L-mannose	Deoxythymidine diphosphate-L-rhamnose	Not Available	VMH	30371894
MMDBr0007984	2-Hydroxy-3-oxopropanoate	Glyceric acid	Not Available	VMH	30371894
MMDBr0007996	(-)-Ureidoglycolate	Oxalureate	Not Available	VMH	30371894
MMDBr0008101	Hydroxypyruvic acid	Glyceric acid	Not Available	VMH	30371894
MMDBr0008241	Betaine aldehyde	Betaine	Not Available	VMH; KEGG	30371894
MMDBr0008273	Sorbose 1-phosphate	D-Sorbitol 6-phosphate	Not Available	VMH	30371894
MMDBr0008287	L-Aspartic acid	Iminoaspartate	Not Available	VMH	30371894
MMDBr0008294	Ethanol	Acetaldehyde	Not Available	VMH; KEGG	30371894
MMDBr0008315	2,5-Dioxopentanoate	Oxoglutaric acid	Not Available	VMH	30371894
MMDBr0008320	Benzoic acid	Cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate	Not Available	VMH	30371894
MMDBr0008325	Glyceraldehyde 3-phosphate	Glyceric acid 1,3-biphosphate	Not Available	VMH	30371894
MMDBr0008336	Nitrate	Nitrite	Not Available	VMH	30371894
MMDBr0008357	Pyrroline hydroxycarboxylic acid	4-Hydroxyproline	Not Available	VMH	30371894
MMDBr0008389	Folic acid	Tetrahydrofolic acid	Not Available	VMH	30371894
MMDBr0008390	squalene	Farnesyl pyrophosphate	Not Available	VMH	30371894
MMDBr0008403	N(omega)-Hydroxyarginine	Citrulline	Not Available	VMH	30371894
MMDBr0008410	MK-8	Menaquinol 8	Not Available	VMH	30371894
MMDBr0008411	2-Demethylmenaquinone 8	2-Demethylmenaquinol 8	Not Available	VMH	30371894
MMDBr0008450	Oleic acid	Malonyl-CoA	Not Available	VMH	30371894
MMDBr0008462	Oxoglutaric acid	L-Glutamic acid	Not Available	VMH	30371894
MMDBr0008483	S-(Hydroxymethyl)glutathione	S-Formylglutathione	Not Available	VMH	30371894
MMDBr0008494	L-Pipecolic acid	1-Piperideine-2-carboxylic acid	Not Available	VMH	30371894
MMDBr0008508	2-Dehydropantoate	(R)-Pantoate	Not Available	VMH	30371894
MMDBr0008529	Acetoacetyl-CoA	3-Hydroxybutyryl-CoA	Not Available	VMH	30371894
MMDBr0008531	Glyceraldehyde 3-phosphate	3-Phospho-D-glycerate	Not Available	VMH	30371894
MMDBr0008596	3-Methylglutaconic acid	3-Methylglutaric acid	Not Available	VMH	30371894
MMDBr0008642	Hexanoate (N-C6:0)	5-Hydroxyhexanoic Acid	Not Available	VMH	30371894
MMDBr0008645	Caprylic acid	7-Hydroxy-Octanoate	Not Available	VMH	30371894
MMDBr0009066	3,4-Dihydroxyphenylacetaldehyde	Hydroxytyrosol	aldo-keto reductase family 1, member A1 (aldehyde reductase)	VMH	30371894
MMDBr0009083	2,3-Dihydro-1H-Indole-5,6-Dione	Leukoaminochrome	NAD(P)H dehydrogenase, quinone 1	VMH	30371894
MMDBr0009311	Dihydroxyacetone phosphate	Glycerol 3-phosphate	glycerol-3-phosphate dehydrogenase 1 (soluble)	VMH	30371894
MMDBr0009364	Palmityl-CoA	1-Hexadecanol	fatty acyl-CoA reductase 1	VMH	30371894
MMDBr0009368	1-(1Z-Hexadecenyl)-Glycero-3-Phosphate	1-Hexadecyl-Glycero-3-Phosphate	glyceronephosphate O-acyltransferase	VMH	30371894
MMDBr0009380	Arachidonic acid	8-Hydroxy-5Z,9E,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009381	Arachidonic acid	9-Hydroxy-5Z,7E,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009382	Arachidonic acid	11-HETE	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009383	Arachidonic acid	16R-Hydroxy-5Z,8Z,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009384	Arachidonic acid	17-Hydroxy-5Z,8Z,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009385	Arachidonic acid	18-Hydroxy-5Z,8Z,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009386	Arachidonic acid	19S-Hydroxy-5Z,8Z,11Z,14Z-Eicosatetraenoic Acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009387	Arachidonic acid	5,6-Epoxy-8,11,14-eicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009389	Arachidonic acid	8,9-Epoxyeicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009391	Arachidonic acid	11,12-Epoxyeicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009393	Arachidonic acid	14,15-Epoxy-5,8,11-eicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009400	Leukotriene B4	5,12,20-Trihete	cytochrome P450, family 4, subfamily F, polypeptide 11	VMH	30371894
MMDBr0009406	15S-Hydroxy-5Z,8Z,11Z,13E-Eicosatetraenoic Acid	15-KETE	Not Available	VMH; KEGG	30371894
MMDBr0009412	Arachidonic acid	15R-Hydroxy-5Z,8Z,11Z,13E-Eicosatetraenoic Acid	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0009413	Arachidonic acid	15R-Hydroxy-5Z,8Z,11Z,13E-Eicosatetraenoic Acid	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0009414	Arachidonic acid	15R-Hydroxy-5Z,8Z,11Z,13E-Eicosatetraenoic Acid	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0009423	12-Hydroxyeicosatetraenoate	12-KETE	Not Available	VMH	30371894
MMDBr0009444	13,14-Dihydro-15-Oxo-Lipoxin A4	13,14-Dihydro-Lipoxin A4	hydroxyprostaglandin dehydrogenase 15-(NAD)	VMH	30371894
MMDBr0009445	Leukotriene B4	12-Oxo-Leukotriene B4	carbonyl reductase 1	VMH; KEGG	30371894
MMDBr0009448	12-Oxo-10,11-Dihydro-20-Cooh-Ltb4	12-Oxo-20-Carboxy-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0009449	Leukotriene B4	20-Hydroxy-leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 11	VMH; KEGG	30371894
MMDBr0009450	Leukotriene B4	20-Hydroxy-leukotriene B4	cytochrome P450, family 4, subfamily F, polypeptide 11	VMH; KEGG	30371894
MMDBr0009456	5-Oxo-6-Trans-Leukotriene B4	6-trans-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0009457	5-Oxo-6-Trans-Leukotriene B4	6,7-Dihydro-5-Oxo-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009458	6,7-Dihydro-5-Oxo-Leukotriene B4	6,7-Dihydro-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009459	6,7-Dihydro-5-Oxo-Leukotriene B4	6,7-Dihydro-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009469	5-Oxo-6E-12-Epi-Leukotriene B4	6-trans-12-epi-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0009470	6,7-dihydro-12-epi-LTB4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	30371894
MMDBr0009471	6,7-dihydro-12-epi-LTB4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	30371894
MMDBr0009472	6,7-dihydro-12-epi-LTB4	6,7-Dihydro-5-Oxo-12-Epi-Leukotriene B	Not Available	VMH	30371894
MMDBr0009476	10,11-Dihydro-12-Oxo-Ltb4	10,11-Dihydro-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0009486	10,11-Dihydro-12-Epi-Leukotriene B4	10,11-Dihydro-12-Oxo-Ltb4	carbonyl reductase 1	VMH	30371894
MMDBr0009504	Prostaglandin D2	Prostaglandin F2a	aldo-keto reductase family 1, member C3	VMH; KEGG	30371894
MMDBr0009507	9S-Hydroxy-11,15-Dioxo-5Z,13E-Prostadienoic Acid	Prostaglandin D2	Not Available	VMH; KEGG	30371894
MMDBr0009511	15-Oxo-Prostaglandin E2-Glyceryl Ester	Prostaglandin PGE2 glyceryl ester	hydroxyprostaglandin dehydrogenase 15-(NAD)	VMH	30371894
MMDBr0009528	squalene	(S)-2,3-epoxysqualene	squalene epoxidase	VMH; KEGG	30371894
MMDBr0009530	Lanosterin	Obtusifoliol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009531	Obtusifoliol	4,4-Dimethyl-14Alpha-Formyl-5Alpha-Cholesta-8,24-Dien-3Beta-Ol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009532	4,4-Dimethyl-14Alpha-Formyl-5Alpha-Cholesta-8,24-Dien-3Beta-Ol	4,4-Dimethylcholesta-8,14,24-trienol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009533	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	MAGE family member A2B	VMH; KEGG	30371894
MMDBr0009535	zymosterol intermediate 2	zymosterol intermediate 2	hydroxysteroid (17-beta) dehydrogenase 7	VMH	30371894
MMDBr0009537	Desmosterol	Cholesterol	24-dehydrocholesterol reductase	VMH; KEGG	30371894
MMDBr0009539	24,25-dihydrolanosterol	4,4-Dimethyl-14Alpha-Hydroxymethyl-5Alpha-Cholest-8-En-3Beta-Ol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009540	4,4-Dimethyl-14Alpha-Hydroxymethyl-5Alpha-Cholest-8-En-3Beta-Ol	4,4-Dimethyl-14Alpha-Formyl-5Alpha-Cholest-8-En-3Beta-Ol	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009541	4,4-Dimethyl-14Alpha-Formyl-5Alpha-Cholest-8-En-3Beta-Ol	Formic acid	cytochrome P450, family 51, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009542	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	4,4-Dimethyl-5a-cholesta-8-en-3b-ol	lamin B receptor	VMH	30371894
MMDBr0009543	4Alpha-Hydroxymethyl-5Alpha-Cholesta-8-En-3Beta-Ol	4Alpha-Formyl-5Alpha-Cholesta-8-En-3Beta-Ol	fatty acid hydroxylase domain containing 2	VMH	30371894
MMDBr0009544	5Alpha-Cholest-8-En-3-One	5a-Cholest-8-en-3b-ol	hydroxysteroid (17-beta) dehydrogenase 7	VMH	30371894
MMDBr0009546	Lathosterol	7-Dehydrocholesterol	sterol-C5-desaturase	VMH; KEGG	30371894
MMDBr0009547	7-Dehydrocholesterol	Cholesterol	7-dehydrocholesterol reductase	VMH; KEGG	30371894
MMDBr0009556	3a,7a-Dihydroxy-5b-cholestane	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009557	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009566	Cholesterol	24-Hydroxycholesterol	cytochrome P450, family 46, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009567	24-Hydroxycholesterol	(24S)-7Alpha,24-Dihydroxycholesterol	cytochrome P450, family 39, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009569	7Alpha,24-Dihydroxycholest-4-En-3-One	4-Cholesten-7',12',24-Triol-3-One	cytochrome P450, family 8, subfamily B, polypeptide 1	VMH	30371894
MMDBr0009570	4-Cholesten-7',12',24-Triol-3-One	7Alpha,24-Dihydroxy-5Beta-Cholestan-3-One	aldo-keto reductase family 1, member D1	VMH	30371894
MMDBr0009571	7Alpha,24-Dihydroxycholest-4-En-3-One	7Alpha,24Alpha-Dihydroxy-5Beta-Cholestan-3-One	aldo-keto reductase family 1, member D1	VMH	30371894
MMDBr0009572	7Alpha,24-Dihydroxy-5Beta-Cholestan-3-One	5Beta-Cholestan-3Alpha,7Alpha,12Alpha,24(S)-Tetrol	aldo-keto reductase family 1, member C4	VMH	30371894
MMDBr0009573	7Alpha,24Alpha-Dihydroxy-5Beta-Cholestan-3-One	5Beta-Cholestane-3Alpha,7Alpha,24-Triol	aldo-keto reductase family 1, member C4	VMH	30371894
MMDBr0009576	5Beta-Cholestan-3Alpha,7Alpha,12Alpha,24(S)-Tetrol	5Beta-Cholestan-3Alpha,7Alpha,12Alpha,24(S),27-Pentol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009577	5Beta-Cholestane-3Alpha,7Alpha,24-Triol	5Beta-Cholestane-3Alpha,7Alpha,24,26-Tetrol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009578	5Beta-Cholestan-3Alpha,7Alpha,12Alpha,24(S),27-Pentol	3Alpha,7Alpha,12Alpha,24-Tetrahydroxy-5Beta-Cholestan-26-Al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009579	5Beta-Cholestane-3Alpha,7Alpha,24,26-Tetrol	3Alpha,7Alpha,24-Trihydroxy-5Beta-Cholestan-26-Al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009580	3Alpha,7Alpha,12Alpha,24-Tetrahydroxy-5Beta-Cholestan-26-Al	TetraHCA	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009581	3Alpha,7Alpha,24-Trihydroxy-5Beta-Cholestan-26-Al	3,7,24THCA	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009590	7Alpha,26-Dihydroxycholest-4-En-3-One	7Alpha,12Alpha,26-Trihydroxycholest-4-En-3-One	cytochrome P450, family 8, subfamily B, polypeptide 1	VMH	30371894
MMDBr0009591	7Alpha,12Alpha,26-Trihydroxycholest-4-En-3-One	5Beta-Cholestan-7Alpha,12Alpha,27-Triol-3-One	aldo-keto reductase family 1, member D1	VMH	30371894
MMDBr0009592	7Alpha,26-Dihydroxycholest-4-En-3-One	7Alpha,26-Dihydroxy-5Beta-Cholestan-3-One	aldo-keto reductase family 1, member D1	VMH	30371894
MMDBr0009593	5Beta-Cholestan-7Alpha,12Alpha,27-Triol-3-One	27-Deoxy-5b-cyprinol	aldo-keto reductase family 1, member C4	VMH	30371894
MMDBr0009594	7Alpha,26-Dihydroxy-5Beta-Cholestan-3-One	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	aldo-keto reductase family 1, member C4	VMH	30371894
MMDBr0009597	Cholesterol	27-Hydroxycholesterol	cholesterol 25-hydroxylase	VMH	30371894
MMDBr0009598	Cholesterol	27-Hydroxycholesterol	cholesterol 25-hydroxylase	VMH	30371894
MMDBr0009602	Lithocholic acid	Hyodeoxycholic acid	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH; KEGG	30371894
MMDBr0009606	Cholesterol	22b-Hydroxycholesterol	coenzyme Q6 monooxygenase	VMH; KEGG	30371894
MMDBr0009607	22b-Hydroxycholesterol	20a,22b-Dihydroxycholesterol	cytochrome P450, family 11, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009608	20a,22b-Dihydroxycholesterol	4-Methylpentanal	cytochrome P450, family 11, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009609	4-Methylpentanal	4-Methyl-1-pentanol	aldo-keto reductase family 1, member B1 (aldose reductase)	VMH	30371894
MMDBr0009610	Pregnenolone	21-Hydroxypregnenolone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0009612	Pregnenolone	3Beta,7Alpha-Dihydroxy-5-Pregnen-20-One	cytochrome P450, family 7, subfamily B, polypeptide 1	VMH; KEGG	30371894
MMDBr0009613	Pregnenolone	17a-Hydroxypregnenolone	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009614	17a-Hydroxypregnenolone	17alpha,21-Dihydroxypregnenolone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0009617	17a-Hydroxypregnenolone	Acetaldehyde	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009621	Testosterone	Dihydrotestosterone	steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1)	VMH	30371894
MMDBr0009624	Progesterone	17-Hydroxyprogesterone	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009627	17-Hydroxyprogesterone	Cortexolone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH	30371894
MMDBr0009628	17-Hydroxyprogesterone	21-Deoxycortisol	cytochrome P450, family 11, subfamily B, polypeptide 1	VMH; KEGG	30371894
MMDBr0009629	Cortisol	21-Deoxycortisol	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0009630	21-Deoxycortisol	11b-Hydroxyprogesterone	cytochrome P450, family 17, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009631	11b-Hydroxyprogesterone	Corticosterone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0009632	Progesterone	11b-Hydroxyprogesterone	cytochrome P450, family 11, subfamily B, polypeptide 1	VMH; KEGG	30371894
MMDBr0009633	Cortisol	Cortisone	hydroxysteroid (11-beta) dehydrogenase 1	VMH	30371894
MMDBr0009634	5a-Pregnane-3,20-dione	Progesterone	Not Available	VMH	30371894
MMDBr0009635	Progesterone	Deoxycorticosterone	cytochrome P450, family 21, subfamily A, polypeptide 2	VMH	30371894
MMDBr0009636	Corticosterone	18-Hydroxycorticosterone	cytochrome P450, family 11, subfamily B, polypeptide 2	VMH	30371894
MMDBr0009637	18-Hydroxycorticosterone	Aldosterone	cytochrome P450, family 11, subfamily B, polypeptide 2	VMH	30371894
MMDBr0009639	Androstanedione	Androsterone	aldo-keto reductase family 1, member C1	VMH; KEGG	30371894
MMDBr0009646	Estrone	Estradiol	hydroxysteroid (17-beta) dehydrogenase 1	VMH	30371894
MMDBr0009666	24-Hydroxycalcitriol	24-Oxo-1Alpha,25-Dihydroxyvitamin D3	coenzyme Q6 monooxygenase	VMH	30371894
MMDBr0009667	24-Hydroxycalcitriol	24-Oxo-1Alpha,25-Dihydroxyvitamin D3	coenzyme Q6 monooxygenase	VMH	30371894
MMDBr0009670	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009673	3-oxohexacosanoyl-CoA	(S)-3-hydroxyhexacosanoyl-CoA	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009675	trans-hexacos-2-enoyl-CoA	hexacosanoyl-CoA	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009677	3-Oxononadecanoyl Coenzyme A	3-Hydroxynonadecanoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009679	(2E)-Nonadecenoyl Coenzyme A	Nonadecanoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009681	3-Oxoheneicosanoyl Coenzyme A	3-Hydroxyheneicosanoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009683	(2E)-Heneicosenoyl Coenzyme A	Heneicosanoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009685	(2E)-Tricosenoyl-CoA	Tricosanoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009686	Tetradecanoyl-CoA	9E-Tetradecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009687	Tetradecanoyl-CoA	5Z-tetradecenoyl-CoA	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009688	Palmityl-CoA	Palmitoleyl-CoA	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009689	Palmityl-CoA	7Z-Hexadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009690	Heptadecanoyl Coenzyme A	10Z-Heptadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009691	Heptadecanoyl Coenzyme A	9Z-Heptadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009692	Stearoyl-CoA	13Z-Octadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009693	Stearoyl-CoA	11Z-Octadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009694	Stearoyl-CoA	oleoyl-CoA	fatty acid desaturase 6	VMH	30371894
MMDBr0009695	Stearoyl-CoA	Octadecenoate (N-C18:1)	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009696	Stearoyl-CoA	7Z-Octadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009698	3-oxohexacosanoyl-CoA	3(S)-Hydroxy-Hexacosenoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009700	Trans,Cis-2,17-Hexacosadienoyl Coenzyme A	17Z-Hexacosenoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009702	3-Oxo-13-Cis-Eicosenoyl Coenzyme A	3(S)-Hydroxy-13-Cis-Eicosenoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009704	Trans,Cis-2,13-Eicosadienoyl Coenzyme A	13Z-Eicosenoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009706	3-Oxo-9-Cis-Eicosenoyl Coenzyme A	3(S)-Hydroxy-9-Cis-Eicosenoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009708	Trans,Cis-2,9-Eicosadienoyl Coenzyme A	9Z-Eicosenoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009710	3-Oxo-11Cis-Docosenoyl Coenzyme A	3(S)-Hydroxy-11Cis-Docosenoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009712	Trans,Cis-2,11-Docosadienoyl Coenzyme A	11Z-Docosenoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009713	8Z,11Z-Eicosadienoyl Coenzyme A	5Z,8Z,11Z-Eicosatrienoyl Coenzyme A	fatty acid desaturase 1	VMH	30371894
MMDBr0009714	Linoleoyl-CoA	Gamma-linolenoyl-CoA	fatty acid desaturase 1	VMH; KEGG	30371894
MMDBr0009715	3-Oxo-Dihomo-Gama-Linolenoyl Coenzyme A	3(S)-Hydroxy-Dihomo-Gama-Linolenoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0009717	8Z,11Z,14Z-eicosatrienoyl-CoA	Arachidonyl-CoA	fatty acid desaturase 1	VMH	30371894
MMDBr0009718	Adrenyl coenzyme A	Docosa-4,7,10,13,16-pentaenoyl CoA	Not Available	VMH	30371894
MMDBr0009720	Tetracosatetraenoyl CoA	Tetracosapentaenoyl coenzyme A, n-6	Not Available	VMH	30371894
MMDBr0009722	Trans,Cis,Cis-2,13,16-Docasatrienoyl Coenzyme A	13Z,16Z-Docosadienoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009724	9(S)-HPODE	(10E,12Z)-9-HODE	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0009726	13-L-Hydroperoxylinoleic acid	(9Z,11E)-13-HODE	glutathione peroxidase 1	VMH	30371894
MMDBr0009728	Linoleic acid	9,10-Epoxyoctadecenoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009729	Linoleic acid	12,13-EpOME	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009730	Linoleic acid	12,13-EpOME	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0009731	Alpha-Linolenoyl-CoA	Stearidonoyl CoA	fatty acid desaturase 1	VMH	30371894
MMDBr0009732	Eicosatetranoyl coenzyme A	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	fatty acid desaturase 1	VMH	30371894
MMDBr0009733	Clupanodonyl CoA	Cervonyl Coenzyme A	Not Available	VMH	30371894
MMDBr0009734	Trans,Cis,Cis,Cis-2,11,14,17-Eicosatetraenoyl Coenzyme A	11Z,14Z,17Z-Eicosatrienoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009736	3-Oxo-Docosa-13,16,19-All-Cis-Trienoyl Coenzyme A	3(S)-Hydroxy-Docosa-13,16,19-All-Cis-Trienoyl Coenzyme A	hydroxysteroid (17-beta) dehydrogenase 12	VMH	30371894
MMDBr0009738	Trans,Cis,Cis,Cis-2,13,16,19-Docosatetraenoyl Coenzyme A	13Z,16Z,19Z-Docosatrienoyl Coenzyme A	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0009751	Eicosapentaenoic acid	Prostaglandin H3	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0009752	Eicosapentaenoic acid	Prostaglandin H3	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	VMH	30371894
MMDBr0010193	2E,4Z,7Z,10Z-Hexadecatetraenoyl Coenzyme A	3Z,7Z,10Z-Hexadecatrienoyl Coenzyme A	2,4-dienoyl CoA reductase 1, mitochondrial	VMH	30371894
MMDBr0010261	Lactaldehyde	Propylene glycol	aldo-keto reductase family 1, member B1 (aldose reductase)	VMH; KEGG	30371894
MMDBr0010272	3-Aminopropionaldehyde	beta-Alanine	aldehyde dehydrogenase 1 family, member B1	VMH	30371894
MMDBr0010290	D-Xylose	D-Xylitol	aldo-keto reductase family 1, member B1 (aldose reductase)	VMH; KEGG	30371894
MMDBr0010291	D-Xylose	D-Xylono-1,5-lactone	dihydrodiol dehydrogenase (dimeric)	VMH; KEGG	30371894
MMDBr0010292	3-Hydroxy-3-methylglutaryl-CoA	Mevalonic acid	3-hydroxy-3-methylglutaryl-CoA reductase	VMH; KEGG	30371894
MMDBr0010297	Formaldehyde	Dimethylglycine	dimethylglycine dehydrogenase	VMH; KEGG	30371894
MMDBr0010299	Homogentisic acid	Gentisate aldehyde	Not Available	VMH; KEGG	30371894
MMDBr0010349	gamma-Tocotrienol	13'-Hydroxy-gamma-tocotrienol	cytochrome P450, family 4, subfamily F, polypeptide 11	VMH	30371894
MMDBr0010350	gamma-Tocotrienol	13'-Hydroxy-gamma-tocotrienol	cytochrome P450, family 4, subfamily F, polypeptide 11	VMH	30371894
MMDBr0010391	Vitamin A	Retinal	dehydrogenase/reductase (SDR family) member 3	VMH; KEGG	30371894
MMDBr0010393	Vitamin A	4-Oxoretinol	cytochrome P450 family 26 subfamily A member 1	VMH	30371894
MMDBr0010395	Retinal	4-Oh-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	30371894
MMDBr0010396	Retinal	4-Oh-9-Cis-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	30371894
MMDBr0010397	4-Oh-9-Cis-Retinal	4-Oxo-9-Cis-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	30371894
MMDBr0010398	4-Oh-9-Cis-Retinal	4-Oxo-9-Cis-Retinal	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH	30371894
MMDBr0010400	13-cis-Retinoic acid	4-Oxo-13-Cis-Retinoate	cytochrome P450 family 26 subfamily B member 1	VMH	30371894
MMDBr0010401	13-cis-Retinoic acid	5,6-Epoxy-13-Cis-Retinoate	cytochrome P450 family 26 subfamily B member 1	VMH	30371894
MMDBr0010424	3,3-Diiodo-L-Thyronine	Liothyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010425	3,3-Diiodo-L-Thyronine	Liothyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010426	3,3-Diiodo-L-Thyronine	Reverse-triiodthyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010427	3,3-Diiodo-L-Thyronine	Reverse-triiodthyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010430	3,5-Diiodo-L-Thyronine	Liothyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010431	3,5-Diiodo-L-Thyronine	Liothyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010433	3,5-Diiodo-L-Thyronine	3-Monoiodo-L-Thyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010434	3,5-Diiodo-L-Thyronine	3-Monoiodo-L-Thyronine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010436	Iodide	Thyroxine	deiodinase, iodothyronine, type I	VMH; KEGG	30371894
MMDBr0010437	Iodide	Thyroxine	deiodinase, iodothyronine, type I	VMH	30371894
MMDBr0010440	2-decaprenyl-6-methoxyphenol	2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol	coenzyme Q6 monooxygenase	VMH	30371894
MMDBr0010442	6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol	3-demethylubiquinol-10	coenzyme Q7 homolog, ubiquinone (yeast)	VMH	30371894
MMDBr0010453	Benzpyrene	Benzo[A]Pyrene-9,10-Oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010454	Benzpyrene	Benzo[A]Pyrene-7,8-Oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010455	Benzpyrene	Benzo[a]pyrene-4,5-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010460	Benzo[a]pyrene-7,8-diol	Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010461	9-Hydroxybenzo[a]pyrene	9-Hydroxybenzo[a]pyrene-4,5-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010462	naphthalene	(1R,2S)-Naphthalene 1,2-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010465	1,2-Dihydronaphthalene-1,2-Diol	Naphthalene-1,2-diol	aldo-keto reductase family 1, member C1	VMH; KEGG	30371894
MMDBr0010467	1,2-Dihydronaphthalene-1,2-Diol	1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene	Not Available	VMH; KEGG	30371894
MMDBr0010472	2-Naphthol	Naphthalene-1,2-diol	Not Available	VMH; KEGG	30371894
MMDBr0010477	Aflatoxin B1	Aflatoxin Q1	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010478	Aflatoxin B1	Aflatoxin M1	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0010479	Aflatoxin M1	Aflatoxin-M1-8,9-Epoxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010480	Aflatoxin B1	Aflatoxin B1-Endo-8,9-Epoxide	cytochrome P450, family 1, subfamily A, polypeptide 2	VMH; KEGG	30371894
MMDBr0010493	Bromobenzene	Bromobenzene-3,4-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010497	4-Bromophenol	4-Bromophenol-2,3-epoxide	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH; KEGG	30371894
MMDBr0010501	Bromobenzene	Bromobenzene-2,3-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010505	7,12-Dimethylbenz[a]anthracene	7-Hydroxymethyl-12-methylbenz[a]anthracene	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010506	7,12-Dimethylbenz[a]anthracene	7,12-Dimethylbenz[A]Anthracene 5,6-Oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010507	trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene	(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010510	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone	4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol	aldo-keto reductase family 1, member C1	VMH; KEGG	30371894
MMDBr0010511	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone	4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010512	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone	4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone	cytochrome P450, family 2, subfamily A, polypeptide 13	VMH; KEGG	30371894
MMDBr0010514	4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol	1-(Methylnitrosoamino)-4-(3-Pyridinyl)-1,4-Butanediol	Not Available	VMH; KEGG	30371894
MMDBr0010515	4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol	alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol	Not Available	VMH; KEGG	30371894
MMDBr0010529	1-nitronaphthalene	1-Nitronaphthalene-5,6-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010533	1-nitronaphthalene	1-Nitronaphthalene-7,8-oxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010536	1-nitronaphthalene	Hydrogen peroxide	Not Available	VMH; KEGG	30371894
MMDBr0010539	1,1-Dichloroethylene	2,2-Dichloroacetaldehyde	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010542	1,1-Dichloroethylene	1,1-Dichloroethylene epoxide	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010547	1,1-Dichloroethylene	Chloroacetyl chloride	cytochrome P450, family 1, subfamily A, polypeptide 1	VMH; KEGG	30371894
MMDBr0010549	Carboxylate	2-Bromoacetaldehyde	cytochrome P450, family 2, subfamily E, polypeptide 1	VMH; KEGG	30371894
MMDBr0010561	3'-Phosphoadenylylselenate	Adenosine 3',5'-diphosphate	Not Available	VMH; KEGG	30371894
MMDBr0010562	Selenite	Hydrogen selenide	thioredoxin reductase 1	VMH; KEGG	30371894
MMDBr0010627	BPG	D-Lactaldehyde	glyoxylate reductase/hydroxypyruvate reductase	VMH	30371894
MMDBr0010687	Ferrocytochrome c	Ferricytochrome c	P450 (cytochrome) oxidoreductase	VMH; KEGG	30371894
MMDBr0010690	Trimethylamine	Trimethylamine N-oxide	flavin containing monooxygenase 1	VMH; KEGG	30371894
MMDBr0010813	Malonyl-CoA	Malonyl-CoA semialdehyde	Not Available	VMH; KEGG	30371894
MMDBr0010814	3-Hydroxypropionyl-CoA	Malonyl-CoA semialdehyde	alcohol dehydrogenase 5 (class III), chi polypeptide	VMH; KEGG	30371894
MMDBr0010821	4,4-Dimethylcholesta-8,14,24-trienol	14-demethyllanosterol	lamin B receptor	VMH; KEGG	30371894
MMDBr0010824	10,11-Dihydro-12-Oxo-Ltb4	10,11-Dihydro-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0010825	3Alpha,7Alpha-Dihydroxy-5Beta-Cholestan-27-Al	3a,7a-Dihydroxycoprostanic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0010826	5-Oxo-6-Trans-Leukotriene B4	6,7-Dihydro-5-Oxo-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0010827	Leukotriene B4	5-Oxo-(6E,8Z,11Z,14Z)-Eicosatetraenoic Acid	carbonyl reductase 1	VMH	30371894
MMDBr0010828	presqualene diphosphate	squalene	farnesyl-diphosphate farnesyltransferase 1	VMH; KEGG	30371894
MMDBr0010832	3-Keto-4-methylzymosterol	4alpha-methylzymosterol	hydroxysteroid (17-beta) dehydrogenase 7	VMH; KEGG	30371894
MMDBr0010833	5-Oxo-6-Trans-Leukotriene B4	6-trans-Leukotriene B4	carbonyl reductase 1	VMH	30371894
MMDBr0010836	5-Oxo-6-Trans-Leukotriene B4	6,7-Dihydro-5-Oxo-Leukotriene B4	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	30371894
MMDBr0010856	Malonic semialdehyde	Malonyl-CoA	Not Available	VMH	30371894
MMDBr0010940	3-Hydroxybutyryl-CoA	Acetoacetyl-CoA	Not Available	VMH	30371894
MMDBr0011003	L-Proline	L-D-1-Pyrroline-5-carboxylic acid	Not Available	VMH	30371894
MMDBr0011006	2,3,4,5-Tetrahydrodipicolinate	Meso-2,6-Diaminoheptanedioate	Not Available	VMH	30371894
MMDBr0011007	Allysine	Aminoadipic acid	Not Available	VMH	30371894
MMDBr0011010	Malonyl-CoA	Stearic acid	Not Available	VMH	30371894
MMDBr0011012	Lactaldehyde	BPG	Not Available	VMH	30371894
MMDBr0012371	Cholic acid	3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	30371894
MMDBr0012376	Chenodeoxycholic acid	3a,6a,7b-Trihydroxy-5b-cholanoic acid	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	30371894
MMDBr0012411	Taurochenodesoxycholic acid	Taurohyocholate	cytochrome P450, family 3, subfamily A, polypeptide 4	VMH	30371894
MMDBr0012470	Ibuprofen-R	2-Hydroxy-R-Ibuprofen	cytochrome P450, family 2, subfamily C, polypeptide 19	VMH	30371894
MMDBr0012515	Acetaminophen	N-Acetyl-p-Benzoquinone Imine (NAPQI)	Not Available	VMH	30371894
MMDBr0012706	Isocitric acid	Oxoglutaric acid	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	182	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	392	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	129	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	6	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0304435

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5886

PDB ID

Not Available

ChEBI ID

18009

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for NADP (MMDBc0029481)

MOL for #<Metabolite:0x00007fdb3170e5e0>

3D MOL for #<Metabolite:0x00007fdb3170e5e0>

3D SDF for #<Metabolite:0x00007fdb3170e5e0>

3D-SDF for #<Metabolite:0x00007fdb3170e5e0>

PDB for #<Metabolite:0x00007fdb3170e5e0>

3D PDB for #<Metabolite:0x00007fdb3170e5e0>

SMILES for #<Metabolite:0x00007fdb3170e5e0>

INCHI for #<Metabolite:0x00007fdb3170e5e0>

Structure for #<Metabolite:0x00007fdb3170e5e0>

3D Structure for #<Metabolite:0x00007fdb3170e5e0>