MiMeDB: Showing metabocard for S-Adenosyl-4-methylthio-2-oxobutanoate (MMDBc0031634)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:17 UTC

Update Date

2022-08-31 18:22:42 UTC

Metabolite ID

MMDBc0031634

Metabolite Identification

Common Name

S-Adenosyl-4-methylthio-2-oxobutanoate

Description

S-adenosyl-4-methylthio-2-oxobutanoate is a member of the chemical class known as Purine Nucleosides and Analogues. These are compounds comprising a purine base attached to a sugar.

Structure

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


  Mrv0541 02241222112D          

 27 29  0  0  1  0            999 V2000
    2.5290    0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0102    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -1.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5290    1.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -0.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7798   -1.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1461   -2.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    2.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.0737    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  19   1
M  END

HMDB0304475
     RDKit          3D
S-adenosyl-4-methylthio-2-oxobutanoate
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.4534   -2.2991    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6104    1.2679 S   0  0  0  0  0  3  0  0  0  0  0  0
   -3.7827    0.1733    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.4648    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    0.1910   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.0232   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    1.0743    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    1.3314    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    1.6870   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.3131    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.4355    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    1.2129    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.9682   -0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1096    1.0727    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.8000    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.6676    1.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.8615    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.3688    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.7428    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.4571   -0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.8093   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.3205   -1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.4903   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.3354   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216   -0.1138   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.8405   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5432   -1.5482   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -2.8473    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.7746    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.5955   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.2376    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.1131   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953   -0.5053    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.5339    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    1.6127   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.1191    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.3487    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.9506   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.7960   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.4169    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    0.1165    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    1.6456    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -1.4631   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.0555   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.9752   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.4638    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.4724   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  6
 15 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
M  CHG  1   2   1
M  END


  Mrv0541 02241222112D          

 27 29  0  0  1  0            999 V2000
    2.5290    0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0102    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -1.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5290    1.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -0.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7798   -1.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1461   -2.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    2.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.0737    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
MMDBc0031634

> <DATABASE_NAME>
MIME

> <SMILES>
C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1

> <INCHI_KEY>
UOKVQQMBGVMXPU-CJPDYEHRSA-O

> <FORMULA>
C15H20N5O6S

> <MOLECULAR_WEIGHT>
398.414

> <EXACT_MASS>
398.113429087

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62888552862654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-3.6261623286390976

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.44385672367303

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.749548360954184

> <JCHEM_PKA_STRONGEST_BASIC>
4.990943331277994

> <JCHEM_POLAR_SURFACE_AREA>
173.67999999999998

> <JCHEM_REFRACTIVITY>
93.71979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304475
     RDKit          3D
S-adenosyl-4-methylthio-2-oxobutanoate
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.4534   -2.2991    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6104    1.2679 S   0  0  0  0  0  3  0  0  0  0  0  0
   -3.7827    0.1733    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.4648    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    0.1910   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.0232   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    1.0743    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    1.3314    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    1.6870   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.3131    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.4355    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    1.2129    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.9682   -0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1096    1.0727    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.8000    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.6676    1.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.8615    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.3688    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.7428    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.4571   -0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.8093   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.3205   -1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.4903   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.3354   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216   -0.1138   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.8405   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5432   -1.5482   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -2.8473    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.7746    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.5955   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.2376    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.1131   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953   -0.5053    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.5339    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    1.6127   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.1191    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.3487    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.9506   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.7960   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.4169    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    0.1165    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    1.6456    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -1.4631   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.0555   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.9752   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.4638    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.4724   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  6
 15 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.721   0.708   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.245   1.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.475  -1.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.619   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.245   2.728   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.901   0.400   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.229  -0.734   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.003  -3.095   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.721   3.213   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.901   3.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.570   1.187   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.996  -1.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.456  -3.095   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.006  -4.216   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.570   2.728   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.895   5.035   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.465  -1.141   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.551  -4.334   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.600  -0.138   0.000  0.00  0.00           S+1
HETATM   20  C   UNK     0      -2.931  -0.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.600   1.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.262  -0.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.593  -0.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.924  -0.138   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.593  -2.445   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.248  -0.911   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.917   1.390   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0304475
HETATM    1  C1  UNL     1      -2.453  -2.299   0.874  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.594  -0.610   1.268  1.00  0.00           S1+
HETATM    3  C2  UNL     1      -3.783   0.173   0.221  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.144  -0.465   0.382  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.136   0.191  -0.495  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.094  -0.023  -1.728  1.00  0.00           O  
HETATM    7  C5  UNL     1      -7.153   1.074   0.048  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.249   1.331   1.273  1.00  0.00           O  
HETATM    9  O3  UNL     1      -8.085   1.687  -0.794  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.148   0.313   1.423  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.248   0.435   0.244  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.874   1.213   0.542  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.808   0.968  -0.438  1.00  0.00           C  
HETATM   14  N1  UNL     1       3.110   1.073   0.164  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.391   1.800   1.256  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.702   1.668   1.531  1.00  0.00           N  
HETATM   17  C10 UNL     1       5.282   0.861   0.631  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.540   0.369   0.393  1.00  0.00           C  
HETATM   19  N3  UNL     1       7.598   0.743   1.272  1.00  0.00           N  
HETATM   20  N4  UNL     1       6.809  -0.457  -0.644  1.00  0.00           N  
HETATM   21  C12 UNL     1       5.810  -0.809  -1.473  1.00  0.00           C  
HETATM   22  N5  UNL     1       4.594  -0.320  -1.226  1.00  0.00           N  
HETATM   23  C13 UNL     1       4.246   0.490  -0.237  1.00  0.00           C  
HETATM   24  C14 UNL     1       1.515  -0.335  -1.060  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.022  -0.114  -2.363  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.340  -0.840  -0.256  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.543  -1.548  -1.084  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.167  -2.847   1.581  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.473  -2.775   1.127  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.842  -2.596  -0.128  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.869   1.238   0.502  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.477   0.113  -0.830  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.495  -0.505   1.412  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.067  -1.534   0.041  1.00  0.00           H  
HETATM   35  H8  UNL     1      -9.061   1.613  -0.544  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.533  -0.119   2.269  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.420   1.349   1.742  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.740   0.951  -0.619  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.653   1.796  -1.202  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.747   2.417   1.876  1.00  0.00           H  
HETATM   41  H14 UNL     1       8.416   0.117   1.440  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.568   1.646   1.755  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.928  -1.463  -2.326  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.352  -1.055  -1.076  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.915  -0.975  -2.818  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.718  -1.464   0.568  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.163  -2.472  -1.133  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   10
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   35
CONECT   10   11   36   37
CONECT   11   12   26   38
CONECT   12   13
CONECT   13   14   24   39
CONECT   14   15   23
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   41   42
CONECT   20   21   21
CONECT   21   22   43
CONECT   22   23   23
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   46
CONECT   27   47
END

HMDB0304475
     RDKit          3D
S-adenosyl-4-methylthio-2-oxobutanoate
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.4534   -2.2991    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6104    1.2679 S   0  0  0  0  0  3  0  0  0  0  0  0
   -3.7827    0.1733    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.4648    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    0.1910   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.0232   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    1.0743    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    1.3314    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    1.6870   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.3131    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.4355    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741    1.2129    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.9682   -0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1096    1.0727    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.8000    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.6676    1.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.8615    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.3688    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.7428    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.4571   -0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.8093   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.3205   -1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.4903   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.3354   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216   -0.1138   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.8405   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5432   -1.5482   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -2.8473    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.7746    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.5955   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.2376    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.1131   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953   -0.5053    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.5339    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    1.6127   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.1191    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.3487    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.9506   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.7960   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.4169    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    0.1165    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    1.6456    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -1.4631   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.0555   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.9752   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.4638    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.4724   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 13 39  1  6
 15 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
M  CHG  1   2   1
M  END

Synonyms

Value	Source
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium	ChEBI
S-Adenosyl-4-methylthio-2-oxobutanoate	ChEBI
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium	ChEBI
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoate	Kegg
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulphonium	Generator
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulphonium	Generator
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoic acid	Generator
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoate	Generator
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoic acid	Generator
S-Adenosyl-4-methylthio-2-oxobutanoic acid	Generator

Molecular Formula

C₁₅H₂₀N₅O₆S

Average Mass

398.414

Monoisotopic Mass

398.113429087

IUPAC Name

{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium

Traditional Name

{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium

CAS Registry Number

Not Available

SMILES

C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1

InChI Key

UOKVQQMBGVMXPU-CJPDYEHRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Hydroxy fatty acid
Thia fatty acid
Alpha-keto acid
N-substituted imidazole
Keto acid
Fatty acyl
Monosaccharide
Imidolactam
Pyrimidine
Alpha-hydroxy ketone
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Amino acid
Ketone
1,2-diol
Amino acid or derivatives
Secondary alcohol
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic cation (CHEBI:8944 )
sulfonium compound (CHEBI:8944 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-3.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.72 m³·mol⁻¹	ChemAxon
Polarizability	38.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0904000000-1854da0ef2f564469fbf	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-facbde7ab625c6a72b7a	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-6e11c0cb1f77f010c2c9	2019-02-23	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007261	8-Amino-7-oxononanoate	S-Adenosyl-4-methylthio-2-oxobutanoate	Not Available	Adenosylmethionine-8-amino-7-oxononanoate transaminase	VMH	30371894
MMDBr0018045	S-Adenosylmethionine	7,8-Diaminononanoate	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Amine group addition	PathBank	31602464
MMDBr0019420	Ethylene glycol	Diaminopimelic acid	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Amine group addition	PathBank	31602464

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	157	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	102	Pig ; Human feces; Human	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	77	Human feces; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	31	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	18	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant		FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant		FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant		FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant		FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929

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

External Links

HMDB ID

HMDB0304475

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031149

KNApSAcK ID

Not Available

Chemspider ID

389303

KEGG Compound ID

C04425

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8944

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 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for S-Adenosyl-4-methylthio-2-oxobutanoate (MMDBc0031634)

MOL for #<Metabolite:0x00007f5abc2d2990>

3D MOL for #<Metabolite:0x00007f5abc2d2990>

3D SDF for #<Metabolite:0x00007f5abc2d2990>

3D-SDF for #<Metabolite:0x00007f5abc2d2990>

PDB for #<Metabolite:0x00007f5abc2d2990>

3D PDB for #<Metabolite:0x00007f5abc2d2990>

SMILES for #<Metabolite:0x00007f5abc2d2990>

INCHI for #<Metabolite:0x00007f5abc2d2990>

Structure for #<Metabolite:0x00007f5abc2d2990>

3D Structure for #<Metabolite:0x00007f5abc2d2990>