MiMeDB: Showing metabocard for S-Adenosylmethionine (MMDBc0029582)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:09 UTC

Update Date

2022-08-31 13:52:31 UTC

MiMeDB ID

MMDBc0029582

Metabolite Identification

Common Name

S-Adenosylmethionine

Description

S-Adenosylmethionine is a physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It is made from adenosine triphosphate (ATP) and methionine by methionine adenosyltransferase (EC 2.5.1.6). Transmethylation, transsulfuration, and aminopropylation are the metabolic pathways that use S-Adenosylmethionine. In bacteria, SAM is bound by the SAM riboswitch, which regulates genes involved in methionine or cysteine biosynthesis. (Wikipedia )

Structure

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

      
  Mrv1652309042000192D          

 27 29  0  0  0  0            999 V2000
10033.451410033.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10032.981910034.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10035.241810033.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10035.750210034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110034.5267    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
10037.182010034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.896910034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910034.9408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10039.326810034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10040.045810034.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10039.326810033.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910035.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110033.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.363910035.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10033.696510034.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10033.951410033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10034.776310033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10035.031210034.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10032.895610035.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.088710035.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.676310035.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.228310034.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.869310035.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.614410034.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.166410033.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.973310033.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10030.317310035.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 17  3  1  1  0  0  0
 18  4  1  6  0  0  0
 15  2  1  6  0  0  0
 16  1  1  1  0  0  0
 21 22  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 23 27  1  0  0  0  0
M  CHG  1   5   1
M  END

HMDB0001185
     RDKit          3D
S-Adenosylmethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6869   -2.5346   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.1102   -0.9998 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0086    0.1090   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    0.3869   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    1.4106   -0.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3921    2.6894   -0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.9208   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    1.5830   -2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   -0.2870   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.3918    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -1.2882    0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9212   -0.6015    1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.6667    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8137    0.4888    0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.6763    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4616   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.7747   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    2.0885   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    3.3602   -1.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.2038   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.0006   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.3081    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.5260    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.8767    0.7391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961   -3.0023    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.7926   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9925   -3.1185   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.7014   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.4071    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -3.4642   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.0465   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.2976   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.8116    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.5467    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    1.5769    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    3.3432   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    3.0494   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -0.5476   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.5524   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.0832    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.1521    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.7348    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.9695    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    3.8204   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    3.8448   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -0.7443   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.9177    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -3.5448    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.1281   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.4457   -0.9073 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  1  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
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 13 42  1  1
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  CHG  1   2   1
M  END

      
  Mrv1652309042000192D          

 27 29  0  0  0  0            999 V2000
10033.451410033.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10032.981910034.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10035.241810033.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10035.750210034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110034.5267    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
10037.182010034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.896910034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910034.9408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10039.326810034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10040.045810034.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10039.326810033.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910035.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110033.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.363910035.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10033.696510034.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10033.951410033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10034.776310033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10035.031210034.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10032.895610035.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.088710035.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.676310035.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.228310034.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.869310035.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.614410034.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.166410033.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.973310033.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10030.317310035.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 17  3  1  1  0  0  0
 18  4  1  6  0  0  0
 15  2  1  6  0  0  0
 16  1  1  1  0  0  0
 21 22  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 23 27  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
MMDBc0029582

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <FORMULA>
C15H23N6O5S

> <MOLECULAR_WEIGHT>
399.445

> <EXACT_MASS>
399.145063566

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.370553374384066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000002

> <JCHEM_REFRACTIVITY>
96.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001185
     RDKit          3D
S-Adenosylmethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6869   -2.5346   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.1102   -0.9998 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0086    0.1090   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    0.3869   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    1.4106   -0.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3921    2.6894   -0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.9208   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    1.5830   -2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   -0.2870   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.3918    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -1.2882    0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9212   -0.6015    1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.6667    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8137    0.4888    0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.6763    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4616   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.7747   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    2.0885   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    3.3602   -1.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.2038   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.0006   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.3081    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.5260    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.8767    0.7391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961   -3.0023    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.7926   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9925   -3.1185   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.7014   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.4071    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -3.4642   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.0465   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.2976   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.8116    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.5467    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    1.5769    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    3.3432   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    3.0494   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -0.5476   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.5524   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.0832    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.1521    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.7348    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.9695    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    3.8204   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    3.8448   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -0.7443   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.9177    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -3.5448    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.1281   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.4457   -0.9073 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  1  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
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 13 42  1  1
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8729.1098728.427   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0    8728.2338731.889   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0    8732.4518728.412   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8733.4008731.889   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0    8734.7398731.117   0.000  0.00  0.00           S+1
HETATM    6  C   UNK     0    8736.0738731.889   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8737.4088731.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8738.7428731.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8740.0778731.117   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8741.4198731.889   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8740.0778729.575   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8738.7428733.431   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8734.7398729.575   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8730.8138732.039   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8729.5678731.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8730.0438729.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8731.5828729.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8732.0588731.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8728.0728733.421   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8726.5668733.741   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8725.7968732.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8726.8268731.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8724.2898732.087   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8723.8148730.623   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8724.8448729.479   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0    8726.3508729.799   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0    8723.2598733.232   0.000  0.00  0.00           N+0
CONECT    1   16                                                            
CONECT    2   15   19   22                                                  
CONECT    3   17                                                            
CONECT    4    5   18                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    5                                                            
CONECT   14   15   18                                                       
CONECT   15   16   14    2                                                  
CONECT   16   15   17    1                                                  
CONECT   17   16   18    3                                                  
CONECT   18   17   14    4                                                  
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21    2   26                                                  
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0001185
HETATM    1  C1  UNL     1       2.687  -2.535  -0.487  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.801  -1.110  -1.000  1.00  0.00           S1+
HETATM    3  C2  UNL     1       3.009   0.109  -1.484  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.859   0.387  -0.286  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.938   1.411  -0.546  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.392   2.689  -0.956  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.961   0.921  -1.509  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.265   1.583  -2.530  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.611  -0.287  -1.307  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.816  -0.392   0.267  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.230  -1.288   0.830  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.921  -0.601   1.806  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.265  -0.667   1.582  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.814   0.489   0.906  1.00  0.00           N  
HETATM   15  C9  UNL     1      -2.239   1.676   0.640  1.00  0.00           C  
HETATM   16  N3  UNL     1      -3.104   2.462  -0.003  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.234   1.775  -0.149  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.461   2.088  -0.737  1.00  0.00           C  
HETATM   19  N4  UNL     1      -5.658   3.360  -1.327  1.00  0.00           N  
HETATM   20  N5  UNL     1      -6.469   1.204  -0.757  1.00  0.00           N  
HETATM   21  C12 UNL     1      -6.296  -0.001  -0.203  1.00  0.00           C  
HETATM   22  N6  UNL     1      -5.122  -0.308   0.363  1.00  0.00           N  
HETATM   23  C13 UNL     1      -4.068   0.526   0.420  1.00  0.00           C  
HETATM   24  C14 UNL     1      -2.469  -1.877   0.739  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.296  -3.002   1.568  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.229  -1.793  -0.167  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.992  -3.119  -0.549  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.515  -2.701  -1.237  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.175  -2.407   0.481  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.088  -3.464  -0.514  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.519   1.047  -1.848  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.668  -0.298  -2.303  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.211   0.812   0.511  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.350  -0.547   0.019  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.461   1.577   0.420  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.215   3.343  -1.030  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.857   3.049  -0.110  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.114  -0.548  -0.493  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.389   0.552  -0.142  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.478  -0.083   1.102  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.265  -2.152   1.318  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.770  -0.735   2.575  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.243   1.969   0.896  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.593   3.820  -1.211  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.904   3.845  -1.870  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.074  -0.744  -0.193  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.385  -1.918   0.161  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.511  -3.545   1.281  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.418  -1.128  -1.005  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.876  -3.446  -0.907  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    7   35
CONECT    6   36   37
CONECT    7    8    8    9
CONECT    9   38
CONECT   10   11   39   40
CONECT   11   12   26   41
CONECT   12   13
CONECT   13   14   24   42
CONECT   14   15   23
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   44   45
CONECT   20   21   21
CONECT   21   22   46
CONECT   22   23   23
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0001185
     RDKit          3D
S-Adenosylmethionine
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6869   -2.5346   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.1102   -0.9998 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0086    0.1090   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    0.3869   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    1.4106   -0.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3921    2.6894   -0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.9208   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    1.5830   -2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   -0.2870   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.3918    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -1.2882    0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9212   -0.6015    1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.6667    1.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8137    0.4888    0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    1.6763    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4616   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.7747   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    2.0885   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    3.3602   -1.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.2038   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.0006   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.3081    0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.5260    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.8767    0.7391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961   -3.0023    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.7926   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9925   -3.1185   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.7014   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.4071    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -3.4642   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.0465   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.2976   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.8116    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.5467    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    1.5769    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    3.3432   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    3.0494   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -0.5476   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.5524   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.0832    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.1521    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.7348    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.9695    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    3.8204   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    3.8448   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -0.7443   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.9177    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -3.5448    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.1281   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.4457   -0.9073 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  1  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
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 13 42  1  1
 15 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  CHG  1   2   1
M  END

Synonyms

Value	Source
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt	ChEBI
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium	ChEBI
Acylcarnitine	ChEBI
AdoMet	ChEBI
S-(5'-Deoxyadenosin-5'-yl)-L-methionine	ChEBI
SAM	ChEBI
SAMe	ChEBI
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulphonio]-5'-deoxyadenosine, inner salt	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphonium	Generator
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine	HMDB
2-S-Adenosyl-L-methionine	HMDB
5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate	HMDB
5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate	HMDB
Active methionine	HMDB
Ademetionine	HMDB
Adenosylmethionine	HMDB
Donamet	HMDB
L-S-Adenosylmethionine	HMDB
S-(5'-Adenosyl)-L-methionine	HMDB
S-Adenosyl methionine	HMDB
S-Adenosyl-L-methionine	HMDB
S-Adenosyl-L-methionine disulfate tosylate	HMDB
S-Adenosyl-L-methionine disulphate tosylate	HMDB
S-Adenosyl-methionine	HMDB
ASTA medica brand OF ademetionine tosilate disulfate	HMDB
S Adenosylmethionine sulfate tosylate	HMDB
S-Adenosylmethionine sulfate tosylate	HMDB
Sulfate tosylate, S-adenosylmethionine	HMDB
Ademetionine europharma brand	HMDB
Amet, S	HMDB
Europharma brand OF ademetionine	HMDB
Gumbaral	HMDB
Knoll brand OF brand OF ademetionine tosilate disulfate	HMDB
S Adenosylmethionine	HMDB
S Amet	HMDB
Samyr	HMDB
Tosylate, S-adenosylmethionine sulfate	HMDB
S Adenosyl L methionine	HMDB
SAM-e	HMDB

Chemical Formula

C₁₅H₂₃N₆O₅S

Average Molecular Weight

399.445

Monoisotopic Molecular Weight

399.145063566

IUPAC Name

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

Traditional Name

SAMe

CAS Registry Number

29908-03-0

SMILES

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

InChI Identifier

InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

InChI Key

MEFKEPWMEQBLKI-AIRLBKTGSA-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
Methionine or derivatives
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Aminopyrimidine
Hydroxy fatty acid
Thia fatty acid
N-substituted imidazole
Fatty acyl
Monosaccharide
Imidolactam
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Amino acid or derivatives
1,2-diol
Amino acid
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
Primary aliphatic amine
Amine
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic cation (CHEBI:59789 )
sulfonium compound (CHEBI:59789 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.19 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.23 m³·mol⁻¹	ChemAxon
Polarizability	40.37 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-5965000000-324e4a3cbf936132bcf1	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00ea-7958582000-3dd40cf273f182ee53dd	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0019000000-6dfa0dc65a9863755c2a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udj-0293000000-57cc9d4430592060d41d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udr-1940000000-ed4985bea80649d27efe	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000b-8920000000-8f05e9898f0d26ddf3f8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000e-9400000000-e5c5617045d9915e8e46	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0udi-0090000000-93017671648813ece8a5	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0914000000-95030ceaf1c187dcf656	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-c3fae8b7a68475b614a4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-44078fd7eaeafcc5bba8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1927000000-02f9d1735282c46e7318	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-aa88bbdd6c68c8e33363	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-7900000000-003aba988a5c7e2f6534	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Endoplasmic reticulum
Mitochondria
Nucleus

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Epidermis
Eye Lens
Feces
Fibroblasts
Intestine
Kidney
Neuron
Ovary
Placenta
Prostate
Skeletal Muscle
Testis
Urine

Tissue Locations

Epidermis
Eye Lens
Fibroblasts
Intestine
Kidney
Neuron
Ovary
Placenta
Prostate
Skeletal Muscle
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x0000564abfaf7958>

Human Pathways

Pathways

Name	SMPDB/PathBank
Arsenate Detoxification
1-Methylhistidine Metabolism

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference
Diabetes mellitus type 2		This associated disease is originally imported from HMDB metabolite HMDB0001185 concentration id 12257	Association	Human Urine		6810706	details
Neurodegenerative disease		This associated disease is originally imported from HMDB metabolite HMDB0001185 concentration id 17689	Association	Human Blood		17200133	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	560	Human Feces; Human ; Pig ; Sheep ; Cattle ; Turkey ; Lion ; Chicken ; Rat ; Dog	Unknown; Metabolic reconstruction;
	Firmicutes	510	Human Feces; Pig ; Human ; Cattle ; Catfish	Metabolic reconstruction;
	Actinobacteria	202	Human Feces; Human ; Cattle	Metabolic reconstruction;
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	134	Human Feces; Human ; Pig	Metabolic reconstruction;
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	13	Human Feces; Human ; Pig	Metabolic reconstruction;
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	6	Human Feces; Cattle ; Human	Metabolic reconstruction;
	Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
	Tenericutes	12	Human Feces; Goat ; Human	Metabolic reconstruction;
	Planctomycetes	2	Human Feces	Metabolic reconstruction;
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
	Cyanobacteria	35	Human
Fungi	Ascomycota	57	Human Feces	; Unknown
Archaea	Euryarchaeota	36
NULL	Proteobacteria	5
	Uroviricota	1
	Deinococcus-Thermus	5
Archaea	Crenarchaeota	17
	Aquificae	4
	Thermotogae	10
	Chloroflexi	9
	Nitrospirae	1
		3
Archaea		1
	Chlorobi	10
Orthornavirae	Kitrinoviricota	25
Fungi	Basidiomycota	2
	Acidobacteria	1

Exposure Sources

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

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB		details
Human	Detected and Quantified	0.264			Adult (>18 years old)	Male	Adenosine kinase deficiency	HMDB	21963049	details
Human	Detected and Quantified	0.291			Adolescent (13-18 years old)	Female	Adenosine kinase deficiency	HMDB	21963049	details
Human	Detected and Quantified	0.496			Adolescent (13-18 years old)	Female	Adenosine kinase deficiency	HMDB	21963049	details
Human	Detected and Quantified	0.677			Adult (>18 years old)	Male	Adenosine kinase deficiency	HMDB	21963049	details
Human	Detected and Quantified	28.4	25.3	31.6	Adult (>18 years old)	Both	Diabetes	HMDB	6810706	details
Human	Detected and Quantified	0.11	0.087	0.17	Adult (>18 years old)	Both	Neurodegenerative diseases	HMDB	17200133	details
Human	Detected and Quantified		0.0550	0.116	Not Specified	Not Specified	Normal	HMDB	21963049	details
Human	Detected and Quantified		0.127	0.259	Not Specified	Not Specified	Normal	HMDB	21963049	details
Human	Detected and Quantified	0.25	0.14	0.38	Adult (>18 years old)	Both	Normal	HMDB	11017945	details
Human Epidermis	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Eye Lens	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Fibroblasts	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Intestine	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Kidney	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Neuron	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Ovary	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Prostate	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Skeletal Muscle	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Testis	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057	details
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057	details

External Links

HMDB ID

HMDB0001185

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

S-Adenosyl_methionine

METLIN ID

6064

PubChem Compound

34756

PDB ID

Not Available

ChEBI ID

15414

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Solano AR, Sanchez ML, Podesta EJ, Turyn D, Dellacha JM: Membrane methylation in isolated rat testis interstitial cells unmasks functional luteinizing hormone receptors. Biochim Biophys Acta. 1987 Apr 2;928(1):107-13. doi: 10.1016/0167-4889(87)90091-7. [PubMed:3828399 ]
Scott JM, Weir DG: The methyl folate trap. A physiological response in man to prevent methyl group deficiency in kwashiorkor (methionine deficiency) and an explanation for folic-acid induced exacerbation of subacute combined degeneration in pernicious anaemia. Lancet. 1981 Aug 15;2(8242):337-40. doi: 10.1016/s0140-6736(81)90650-4. [PubMed:6115113 ]
Hoppel CL, Genuth SM: Urinary excretion of acetylcarnitine during human diabetic and fasting ketosis. Am J Physiol. 1982 Aug;243(2):E168-72. doi: 10.1152/ajpendo.1982.243.2.E168. [PubMed:6810706 ]
McFadden PN, Horwitz J, Clarke S: Protein carboxyl methyltransferase from cow eye lens. Biochem Biophys Res Commun. 1983 Jun 15;113(2):418-24. doi: 10.1016/0006-291x(83)91742-4. [PubMed:6870865 ]
Scalabrino G, Pigatto P, Ferioli ME, Modena D, Puerari M, Caru A: Levels of activity of the polyamine biosynthetic decarboxylases as indicators of degree of malignancy of human cutaneous epitheliomas. J Invest Dermatol. 1980 Mar;74(3):122-4. doi: 10.1111/1523-1747.ep12535012. [PubMed:7359002 ]
D'Erme M, Santoro R, Allegra P, Reale A, Marenzi S, Strom R, Caiafa P: Inhibition of CpG methylation in linker DNA by H1 histone. Biochim Biophys Acta. 1993 May 28;1173(2):209-16. doi: 10.1016/0167-4781(93)90183-e. [PubMed:8504169 ]
Chamberlin ME, Ubagai T, Mudd SH, Wilson WG, Leonard JV, Chou JY: Demyelination of the brain is associated with methionine adenosyltransferase I/III deficiency. J Clin Invest. 1996 Aug 15;98(4):1021-7. doi: 10.1172/JCI118862. [PubMed:8770875 ]
Kelm A, Shaw L, Schauer R, Reuter G: The biosynthesis of 8-O-methylated sialic acids in the starfish Asterias rubens--isolation and characterisation of S-adenosyl-L-methionine:sialate-8-O-methyltransferase. Eur J Biochem. 1998 Feb 1;251(3):874-84. doi: 10.1046/j.1432-1327.1998.2510874.x. [PubMed:9490063 ]
Struys EA, Jansen EE, de Meer K, Jakobs C: Determination of S-adenosylmethionine and S-adenosylhomocysteine in plasma and cerebrospinal fluid by stable-isotope dilution tandem mass spectrometry. Clin Chem. 2000 Oct;46(10):1650-6. [PubMed:11017945 ]
Rosen RT, Hiserodt RD, Fukuda EK, Ruiz RJ, Zhou Z, Lech J, Rosen SL, Hartman TG: The determination of metabolites of garlic preparations in breath and human plasma. Biofactors. 2000;13(1-4):241-9. doi: 10.1002/biof.5520130137. [PubMed:11237188 ]
Koeberl DD, Young SP, Gregersen NS, Vockley J, Smith WE, Benjamin DK Jr, An Y, Weavil SD, Chaing SH, Bali D, McDonald MT, Kishnani PS, Chen YT, Millington DS: Rare disorders of metabolism with elevated butyryl- and isobutyryl-carnitine detected by tandem mass spectrometry newborn screening. Pediatr Res. 2003 Aug;54(2):219-23. doi: 10.1203/01.PDR.0000074972.36356.89. Epub 2003 May 7. [PubMed:12736383 ]
Kaneoka H, Uesugi N, Moriguchi A, Hirose S, Takayanagi M, Yamaguchi S, Shigematsu Y, Yasuno T, Sasatomi Y, Saito T: Carnitine palmitoyltransferase II deficiency due to a novel gene variant in a patient with rhabdomyolysis and ARF. Am J Kidney Dis. 2005 Mar;45(3):596-602. doi: 10.1053/j.ajkd.2004.12.006. [PubMed:15754283 ]
Spiekerkoetter U, Tokunaga C, Wendel U, Mayatepek E, Ijlst L, Vaz FM, van Vlies N, Overmars H, Duran M, Wijburg FA, Wanders RJ, Strauss AW: Tissue carnitine homeostasis in very-long-chain acyl-CoA dehydrogenase-deficient mice. Pediatr Res. 2005 Jun;57(6):760-4. doi: 10.1203/01.PDR.0000157915.26049.47. Epub 2005 Mar 17. [PubMed:15774826 ]
Jones MG, Goodwin CS, Amjad S, Chalmers RA: Plasma and urinary carnitine and acylcarnitines in chronic fatigue syndrome. Clin Chim Acta. 2005 Oct;360(1-2):173-7. doi: 10.1016/j.cccn.2005.04.029. [PubMed:15967423 ]
Garibotto G, Sofia A, Valli A, Tarroni A, Di Martino M, Cappelli V, Aloisi F, Procopio V: Causes of hyperhomocysteinemia in patients with chronic kidney diseases. Semin Nephrol. 2006 Jan;26(1):3-7. doi: 10.1016/j.semnephrol.2005.06.002. [PubMed:16412817 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Showing metabocard for S-Adenosylmethionine (MMDBc0029582)

MOL for #<Metabolite:0x00007f459825c5d0>

3D MOL for #<Metabolite:0x00007f459825c5d0>

3D SDF for #<Metabolite:0x00007f459825c5d0>

3D-SDF for #<Metabolite:0x00007f459825c5d0>

PDB for #<Metabolite:0x00007f459825c5d0>

3D PDB for #<Metabolite:0x00007f459825c5d0>

SMILES for #<Metabolite:0x00007f459825c5d0>

INCHI for #<Metabolite:0x00007f459825c5d0>

Structure for #<Metabolite:0x00007f459825c5d0>

3D Structure for #<Metabolite:0x00007f459825c5d0>