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

Functional Ontology

Physical Properties

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

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for NADP (MMDBc0029481)

MOL for #<Metabolite:0x00007f53979eb6e0>

3D MOL for #<Metabolite:0x00007f53979eb6e0>

3D SDF for #<Metabolite:0x00007f53979eb6e0>

3D-SDF for #<Metabolite:0x00007f53979eb6e0>

PDB for #<Metabolite:0x00007f53979eb6e0>

3D PDB for #<Metabolite:0x00007f53979eb6e0>

SMILES for #<Metabolite:0x00007f53979eb6e0>

INCHI for #<Metabolite:0x00007f53979eb6e0>

Structure for #<Metabolite:0x00007f53979eb6e0>

3D Structure for #<Metabolite:0x00007f53979eb6e0>