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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:03:54 UTC

Update Date

2021-09-24 10:03:54 UTC

HMDB ID

HMDB0304475

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-adenosyl-4-methylthio-2-oxobutanoate

Description

S-adenosyl-4-methylthio-2-oxobutanoic acid is a member of the class of compounds known as 5'-deoxy-5'-thionucleosides. 5'-deoxy-5'-thionucleosides are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. S-adenosyl-4-methylthio-2-oxobutanoic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). S-adenosyl-4-methylthio-2-oxobutanoic acid can be found in a number of food items such as hard wheat, chinese cabbage, cauliflower, and kai-lan, which makes S-adenosyl-4-methylthio-2-oxobutanoic acid a potential biomarker for the consumption of these food products. S-adenosyl-4-methylthio-2-oxobutanoic acid exists in E.coli (prokaryote) and yeast (eukaryote).

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>
HMDB0304475

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₅H₂₀N₅O₆S

Average Molecular Weight

398.414

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	186.748	32859911
AllCCS	[M+H-H2O]+	184.553	32859911
AllCCS	[M+Na]+	189.336	32859911
AllCCS	[M+NH4]+	188.761	32859911
AllCCS	[M-H]-	181.219	32859911
AllCCS	[M+Na-2H]-	181.182	32859911
AllCCS	[M+HCOO]-	181.28	32859911
DeepCCS	[M+H]+	177.267	30932474
DeepCCS	[M-H]-	174.872	30932474
DeepCCS	[M-2H]-	208.183	30932474
DeepCCS	[M+Na]+	183.323	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3356.4	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3157.2	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4751.2	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3474.6	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3341.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	4435.6	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3470.9	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3334.4	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	4408.9	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3390.5	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3315.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4425.2	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3435.7	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3243.6	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	4638.0	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3398.2	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3341.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	4182.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3427.5	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3235.3	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	4611.4	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3392.2	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3336.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	4147.7	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3450.9	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3262.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	4418.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3460.6	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3314.9	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4662.2	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3404.5	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3401.5	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4199.6	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3423.8	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3230.2	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4329.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3393.7	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3326.6	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3852.4	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3440.6	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3210.2	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	4072.0	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #4	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3435.6	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #4	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3205.2	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #4	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	4041.6	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3447.0	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3291.3	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,5TMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4097.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,6TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3448.6	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,6TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3167.6	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,6TMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3794.0	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4079.3	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3704.1	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #1	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4810.3	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4201.3	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3988.6	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #10	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4488.5	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4198.7	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3976.2	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #11	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4464.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4058.7	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4032.0	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #2	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4549.0	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4100.4	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3864.5	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #3	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4687.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4078.5	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4080.7	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #4	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4291.6	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4090.3	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3852.8	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #5	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4669.1	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4071.7	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4071.1	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #6	C[S+](CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4264.3	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	4110.4	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3890.9	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #7	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	4454.8	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4179.1	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3935.5	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #8	C[S+](CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4713.9	Standard polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4129.8	Semi standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4121.4	Standard non polar	33892256
S-adenosyl-4-methylthio-2-oxobutanoate,4TBDMS,isomer #9	C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4312.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-adenosyl-4-methylthio-2-oxobutanoate 10V, Positive-QTOF	splash10-000i-0904000000-1854da0ef2f564469fbf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-adenosyl-4-methylthio-2-oxobutanoate 20V, Positive-QTOF	splash10-000i-0900000000-facbde7ab625c6a72b7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-adenosyl-4-methylthio-2-oxobutanoate 40V, Positive-QTOF	splash10-000i-2900000000-6e11c0cb1f77f010c2c9	2019-02-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for S-adenosyl-4-methylthio-2-oxobutanoate (HMDB0304475)

MOL for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

3D MOL for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

3D SDF for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

3D-SDF for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

PDB for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

3D PDB for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

SMILES for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

INCHI for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

Structure for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

3D Structure for HMDB0304475 (S-adenosyl-4-methylthio-2-oxobutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra