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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (129) Show 129 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:19 UTC

HMDB ID

HMDB0001185

Secondary Accession Numbers

HMDB0062709
HMDB01185
HMDB62709

Metabolite Identification

Common Name

S-Adenosylmethionine

Description

S-Adenosylmethionine (CAS: 29908-03-0), also known as SAM or AdoMet, is a physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It possesses anti-inflammatory activity and has been used in the treatment of chronic liver disease (From Merck, 11th ed). S-Adenosylmethionine is a natural substance present in the cells of the body. It plays a crucial biochemical role by donating a one-carbon methyl group in a process called transmethylation. S-Adenosylmethionine, formed from the reaction of L-methionine and adenosine triphosphate catalyzed by the enzyme S-adenosylmethionine synthetase, is the methyl-group donor in the biosynthesis of both DNA and RNA nucleic acids, phospholipids, proteins, epinephrine, melatonin, creatine, and other molecules.

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>
HMDB0001185

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

485-80-3

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	78 °C	Not Available
Water Solubility	1.19 g/l	ALOGPS
LogP	-5.3	ChemAxon

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.662	31661259
DarkChem	[M+H]+	189.662	31661259
DarkChem	[M-H]-	185.119	31661259
DarkChem	[M-H]-	185.119	31661259
AllCCS	[M+H]+	188.725	32859911
AllCCS	[M-H]-	182.671	32859911
DeepCCS	[M+H]+	180.463	30932474
DeepCCS	[M-H]-	178.068	30932474
DeepCCS	[M-2H]-	211.458	30932474
DeepCCS	[M+Na]+	186.572	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.17 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7534 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	468.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	695.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	46.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	248.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	981.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	587.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	698.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	773.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	753.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	372.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Adenosylmethionine	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	4082.0	Standard polar	33892256
S-Adenosylmethionine	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	3017.6	Standard non polar	33892256
S-Adenosylmethionine	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	3532.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Adenosylmethionine,1TMS,isomer #1	C[S+](CC[C@H](N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3480.9	Semi standard non polar	33892256
S-Adenosylmethionine,1TMS,isomer #2	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3561.7	Semi standard non polar	33892256
S-Adenosylmethionine,1TMS,isomer #3	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3574.0	Semi standard non polar	33892256
S-Adenosylmethionine,1TMS,isomer #4	C[S+](CC[C@H](N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3584.3	Semi standard non polar	33892256
S-Adenosylmethionine,1TMS,isomer #5	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3633.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #1	C[S+](CC[C@H](N)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	3430.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #10	C[S+](CC[C@H](N[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)[C@@H]1O	3568.0	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #11	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3576.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #12	C[S+](CC[C@H](N)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	3534.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #2	C[S+](CC[C@H](N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3431.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #3	C[S+](CC[C@H](N[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)[C@@H]1O	3449.1	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #4	C[S+](CC[C@H](N)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	3487.2	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #5	C[S+](CC[C@H](N)C(=O)O)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	3459.6	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #6	C[S+](CC[C@H](N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3471.6	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #7	C[S+](CC[C@H](N)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	3539.1	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #8	C[S+](CC[C@H](N[Si](C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3471.3	Semi standard non polar	33892256
S-Adenosylmethionine,2TMS,isomer #9	C[S+](CC[C@H](N)C(=O)O)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	3544.5	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #1	C[S+](CC[C@H](N)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	3385.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #10	C[S+](CC[C@H](N)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	3476.3	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #11	C[S+](CC[C@H](N[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	3498.8	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3514.0	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #13	C[S+](CC[C@H](N)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	3461.9	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #14	C[S+](CC[C@H](N[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)[C@@H]1O[Si](C)(C)C	3500.3	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #15	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3514.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #16	C[S+](CC[C@H](N)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	3465.3	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #17	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3602.9	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #18	C[S+](CC[C@H](N[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	3493.7	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #2	C[S+](CC[C@H](N[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	3390.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #3	C[S+](CC[C@H](N)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	3458.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #4	C[S+](CC[C@H](N[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)[C@@H]1O[Si](C)(C)C	3395.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #5	C[S+](CC[C@H](N)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	3458.1	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #6	C[S+](CC[C@H](N[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	3473.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3512.9	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #8	C[S+](CC[C@H](N)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	3435.6	Semi standard non polar	33892256
S-Adenosylmethionine,3TMS,isomer #9	C[S+](CC[C@H](N[Si](C)(C)C)C(=O)O)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	3390.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #1	C[S+](CC[C@H](N[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	3337.9	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #1	C[S+](CC[C@H](N[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	3364.7	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #1	C[S+](CC[C@H](N[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	4964.3	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #10	C[S+](CC[C@H](N[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	3418.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #10	C[S+](CC[C@H](N[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	3478.7	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #10	C[S+](CC[C@H](N[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	4581.9	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #11	C[S+](CC[C@H](N[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	3450.2	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #11	C[S+](CC[C@H](N[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	3471.7	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #11	C[S+](CC[C@H](N[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	4849.2	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3452.9	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3479.6	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	5054.9	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #13	C[S+](CC[C@H](N)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	3428.8	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #13	C[S+](CC[C@H](N)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	3445.0	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #13	C[S+](CC[C@H](N)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	4949.0	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3553.8	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3564.1	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4944.3	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #15	C[S+](CC[C@H](N[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	3449.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #15	C[S+](CC[C@H](N[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	3500.8	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #15	C[S+](CC[C@H](N[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	4605.6	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3553.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3555.7	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4917.1	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #17	C[S+](CC[C@H](N[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	3453.5	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #17	C[S+](CC[C@H](N[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	3494.6	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #17	C[S+](CC[C@H](N[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	4576.3	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3583.7	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3603.9	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4731.1	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #2	C[S+](CC[C@H](N)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	3438.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #2	C[S+](CC[C@H](N)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	3390.0	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #2	C[S+](CC[C@H](N)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	5066.6	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #3	C[S+](CC[C@H](N[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	3443.8	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #3	C[S+](CC[C@H](N[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	3453.2	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #3	C[S+](CC[C@H](N[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	4807.7	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3494.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3465.9	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	5054.1	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #5	C[S+](CC[C@H](N)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	3425.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #5	C[S+](CC[C@H](N)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	3430.8	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #5	C[S+](CC[C@H](N)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	4811.9	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #6	C[S+](CC[C@H](N[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	3442.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #6	C[S+](CC[C@H](N[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	3447.3	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #6	C[S+](CC[C@H](N[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	4778.1	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3498.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3458.5	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	5037.3	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #8	C[S+](CC[C@H](N)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	3427.6	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #8	C[S+](CC[C@H](N)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	3425.3	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #8	C[S+](CC[C@H](N)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	4791.1	Standard polar	33892256
S-Adenosylmethionine,4TMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3580.6	Semi standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3535.4	Standard non polar	33892256
S-Adenosylmethionine,4TMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4952.8	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #1	C[S+](CC[C@H](N[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	3425.8	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #1	C[S+](CC[C@H](N[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	3459.6	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #1	C[S+](CC[C@H](N[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	4481.7	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #10	C[S+](CC[C@H](N[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	3432.4	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #10	C[S+](CC[C@H](N[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	3475.1	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #10	C[S+](CC[C@H](N[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	4272.4	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #11	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3567.5	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #11	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3582.0	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #11	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4381.2	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3566.2	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3575.7	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4353.5	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #2	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3483.6	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #2	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3451.8	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #2	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4821.7	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #3	C[S+](CC[C@H](N)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	3427.1	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #3	C[S+](CC[C@H](N)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	3395.8	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #3	C[S+](CC[C@H](N)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	4560.2	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3571.5	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3541.0	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4590.1	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #5	C[S+](CC[C@H](N[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	3412.7	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #5	C[S+](CC[C@H](N[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	3458.3	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #5	C[S+](CC[C@H](N[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	4231.6	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #6	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3569.9	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #6	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3533.9	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #6	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4563.5	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #7	C[S+](CC[C@H](N[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	3414.8	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #7	C[S+](CC[C@H](N[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	3456.5	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #7	C[S+](CC[C@H](N[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	4199.8	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #8	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3584.3	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #8	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3560.4	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #8	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4380.1	Standard polar	33892256
S-Adenosylmethionine,5TMS,isomer #9	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3529.2	Semi standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #9	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3557.8	Standard non polar	33892256
S-Adenosylmethionine,5TMS,isomer #9	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4600.0	Standard polar	33892256
S-Adenosylmethionine,6TMS,isomer #1	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3569.2	Semi standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #1	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3533.1	Standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #1	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4325.1	Standard polar	33892256
S-Adenosylmethionine,6TMS,isomer #2	C[S+](CC[C@H](N[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	3432.9	Semi standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #2	C[S+](CC[C@H](N[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	3433.1	Standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #2	C[S+](CC[C@H](N[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	3939.8	Standard polar	33892256
S-Adenosylmethionine,6TMS,isomer #3	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3592.5	Semi standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #3	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3533.5	Standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #3	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4053.5	Standard polar	33892256
S-Adenosylmethionine,6TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3591.3	Semi standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	3529.0	Standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[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	4022.0	Standard polar	33892256
S-Adenosylmethionine,6TMS,isomer #5	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3559.3	Semi standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #5	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	3546.4	Standard non polar	33892256
S-Adenosylmethionine,6TMS,isomer #5	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C)[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	4067.1	Standard polar	33892256
S-Adenosylmethionine,1TBDMS,isomer #1	C[S+](CC[C@H](N)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)[C@@H]1O	3743.0	Semi standard non polar	33892256
S-Adenosylmethionine,1TBDMS,isomer #2	C[S+](CC[C@H](N)C(=O)O)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	3796.7	Semi standard non polar	33892256
S-Adenosylmethionine,1TBDMS,isomer #3	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3801.7	Semi standard non polar	33892256
S-Adenosylmethionine,1TBDMS,isomer #4	C[S+](CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3813.0	Semi standard non polar	33892256
S-Adenosylmethionine,1TBDMS,isomer #5	C[S+](CC[C@H](N)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)[C@@H]1O	3849.6	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #1	C[S+](CC[C@H](N)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	3885.1	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #10	C[S+](CC[C@H](N[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)[C@@H]1O	3958.3	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #11	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	4005.9	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #12	C[S+](CC[C@H](N)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	3918.5	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #2	C[S+](CC[C@H](N)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)[C@@H]1O[Si](C)(C)C(C)(C)C	3886.5	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #3	C[S+](CC[C@H](N[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)[C@@H]1O	3870.6	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #4	C[S+](CC[C@H](N)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	3883.8	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #5	C[S+](CC[C@H](N)C(=O)O)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	3904.7	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #6	C[S+](CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)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	3911.3	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #7	C[S+](CC[C@H](N)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	3930.7	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #8	C[S+](CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3909.4	Semi standard non polar	33892256
S-Adenosylmethionine,2TBDMS,isomer #9	C[S+](CC[C@H](N)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)[C@@H]1O[Si](C)(C)C(C)(C)C	3923.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #1	C[S+](CC[C@H](N)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	3992.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #10	C[S+](CC[C@H](N)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	4017.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #11	C[S+](CC[C@H](N[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	4025.1	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4128.5	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #13	C[S+](CC[C@H](N)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	4022.9	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #14	C[S+](CC[C@H](N[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)[C@@H]1O[Si](C)(C)C(C)(C)C	4024.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #15	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4128.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #16	C[S+](CC[C@H](N)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	4021.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #17	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4156.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #18	C[S+](CC[C@H](N[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	4034.8	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #2	C[S+](CC[C@H](N[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	3966.4	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #3	C[S+](CC[C@H](N)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	3999.7	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #4	C[S+](CC[C@H](N[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)[C@@H]1O[Si](C)(C)C(C)(C)C	3968.9	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #5	C[S+](CC[C@H](N)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	3993.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #6	C[S+](CC[C@H](N[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	4002.5	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	4100.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #8	C[S+](CC[C@H](N)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	3983.2	Semi standard non polar	33892256
S-Adenosylmethionine,3TBDMS,isomer #9	C[S+](CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)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	3989.9	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #1	C[S+](CC[C@H](N[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	4065.5	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #1	C[S+](CC[C@H](N[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	4025.8	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #1	C[S+](CC[C@H](N[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	4983.6	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #10	C[S+](CC[C@H](N[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	4095.5	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #10	C[S+](CC[C@H](N[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	4192.5	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #10	C[S+](CC[C@H](N[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	4613.8	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #11	C[S+](CC[C@H](N[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	4130.5	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #11	C[S+](CC[C@H](N[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	4157.1	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #11	C[S+](CC[C@H](N[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	4850.2	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4219.1	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4109.2	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #12	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	5034.7	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #13	C[S+](CC[C@H](N)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	4138.3	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #13	C[S+](CC[C@H](N)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	4136.4	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #13	C[S+](CC[C@H](N)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	4918.4	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4265.2	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4238.1	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #14	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4889.5	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #15	C[S+](CC[C@H](N[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	4153.2	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #15	C[S+](CC[C@H](N[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	4205.4	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #15	C[S+](CC[C@H](N[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	4641.9	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4265.6	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4226.7	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #16	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4871.0	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #17	C[S+](CC[C@H](N[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	4148.8	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #17	C[S+](CC[C@H](N[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	4194.8	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #17	C[S+](CC[C@H](N[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	4619.6	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4304.5	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4288.2	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #18	C[S+](CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4703.9	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #2	C[S+](CC[C@H](N)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	4115.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #2	C[S+](CC[C@H](N)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	4085.1	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #2	C[S+](CC[C@H](N)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	5035.7	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #3	C[S+](CC[C@H](N[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	4100.2	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #3	C[S+](CC[C@H](N[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	4161.8	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #3	C[S+](CC[C@H](N[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	4817.2	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	4208.2	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	4127.7	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #4	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	5031.5	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #5	C[S+](CC[C@H](N)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	4106.4	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #5	C[S+](CC[C@H](N)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	4141.9	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #5	C[S+](CC[C@H](N)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	4829.1	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #6	C[S+](CC[C@H](N[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	4096.1	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #6	C[S+](CC[C@H](N[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	4150.8	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #6	C[S+](CC[C@H](N[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	4797.7	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4211.8	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4115.0	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #7	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5015.9	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #8	C[S+](CC[C@H](N)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	4104.0	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #8	C[S+](CC[C@H](N)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	4131.0	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #8	C[S+](CC[C@H](N)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	4811.5	Standard polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	4233.6	Semi standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	4228.3	Standard non polar	33892256
S-Adenosylmethionine,4TBDMS,isomer #9	C[S+](CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[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	4890.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Mitochondria
Nucleus
Endoplasmic reticulum

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Urine

Tissue Locations

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

Pathways

Name	SMPDB/PathBank	KEGG
Glycine, serine and threonine metabolism	Not Available
Methionine Metabolism
Spermidine and Spermine Biosynthesis		Not Available
Carnitine Synthesis		Not Available
Tyrosine metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0550-0.116 uM	Not Specified	Not Specified	Normal	21963049	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.25 (0.14 - 0.38) uM	Adult (>18 years old)	Both	Normal	11017945	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.127-0.259 uM	Not Specified	Not Specified	Normal	21963049	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.11 (0.087-0.17) uM	Adult (>18 years old)	Both	Neurodegenerative diseases	17200133	details
Blood	Detected and Quantified	0.496 uM	Adolescent (13-18 years old)	Female	Adenosine kinase deficiency	21963049	details
Blood	Detected and Quantified	0.677 uM	Adult (>18 years old)	Male	Adenosine kinase deficiency	21963049	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.264 uM	Adult (>18 years old)	Male	Adenosine kinase deficiency	21963049	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.291 uM	Adolescent (13-18 years old)	Female	Adenosine kinase deficiency	21963049	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Enthesitis-related arthritis	27786174	details
Urine	Detected and Quantified	28.4 (25.3-31.6) umol/mmol creatinine	Adult (>18 years old)	Both	Diabetes	6810706	details

Associated Disorders and Diseases

Disease References

Neurodegenerative disease
Obeid R, Kostopoulos P, Knapp JP, Kasoha M, Becker G, Fassbender K, Herrmann W: Biomarkers of folate and vitamin B12 are related in blood and cerebrospinal fluid. Clin Chem. 2007 Feb;53(2):326-33. Epub 2007 Jan 2. [PubMed:17200133 ]
Adenosine kinase deficiency
Bjursell MK, Blom HJ, Cayuela JA, Engvall ML, Lesko N, Balasubramaniam S, Brandberg G, Halldin M, Falkenberg M, Jakobs C, Smith D, Struys E, von Dobeln U, Gustafsson CM, Lundeberg J, Wedell A: Adenosine kinase deficiency disrupts the methionine cycle and causes hypermethioninemia, encephalopathy, and abnormal liver function. Am J Hum Genet. 2011 Oct 7;89(4):507-15. doi: 10.1016/j.ajhg.2011.09.004. Epub 2011 Sep 28. [PubMed:21963049 ]
Diabetes mellitus type 2
Hoppel CL, Genuth SM: Urinary excretion of acetylcarnitine during human diabetic and fasting ketosis. Am J Physiol. 1982 Aug;243(2):E168-72. [PubMed:6810706 ]

Associated OMIM IDs

614300 (Adenosine kinase deficiency)
125853 (Diabetes mellitus type 2)

External Links

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

VMH ID

AMET

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Lin, Jian-Ping; Tian, Jun; You, Jian-Feng; Jin, Zhi-Hua; Xu, Zhi-Nan; Cen, Pei-Lin. An effective strategy for the co-production of S-adenosyl-L-methionine and glutathione by fed-batch fermentation. Biochemical Engineering Journal (2004), 21(1), 19-25.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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. [PubMed:8770875 ]
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 ]
Hoppel CL, Genuth SM: Urinary excretion of acetylcarnitine during human diabetic and fasting ketosis. Am J Physiol. 1982 Aug;243(2):E168-72. [PubMed:6810706 ]
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. Epub 2003 May 7. [PubMed:12736383 ]
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 ]
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. [PubMed:7359002 ]
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. [PubMed:15754283 ]
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. [PubMed:11237188 ]
McFadden PN, Horwitz J, Clarke S: Protein carboxyl methyltransferase from cow eye lens. Biochem Biophys Res Commun. 1983 Jun 15;113(2):418-24. [PubMed:6870865 ]
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. [PubMed:16412817 ]
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. 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. [PubMed:15967423 ]
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. [PubMed:9490063 ]
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. [PubMed:3828399 ]
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. [PubMed:8504169 ]
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. [PubMed:6115113 ]

Only showing the first 10 proteins. There are 129 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Phosphatidylethanolamine N-methyltransferase

General function:: Involved in N-methyltransferase activity
Specific function:: Catalyzes three sequential methylation reactions of phosphatidylethanolamine (PE) by AdoMet, thereby producing phosphatidylcholine (PC).
Gene Name:: PEMT
Uniprot ID:: Q9UBM1
Molecular weight:: 23697.395

Reactions

S-Adenosylmethionine + phosphatidyl-N-methylethanolamine → S-Adenosylhomocysteine + phosphatidyl-N-dimethylethanolamine	details
S-Adenosylmethionine + phosphatidyl-N-dimethylethanolamine → S-Adenosylhomocysteine + phosphatidylcholine	details
S-Adenosylmethionine + Phosphatidylethanolamine → S-Adenosylhomocysteine + phosphatidyl-N-methylethanolamine	details
S-Adenosylmethionine + Phosphatidyl-N-dimethylethanolamine → S-Adenosylhomocysteine + Phosphatidylcholine	details
S-Adenosylmethionine + Phosphatidylethanolamine → S-Adenosylhomocysteine + Phosphatidyl-N-methylethanolamine	details

Enzyme Details

2. Acetylserotonin O-methyltransferase

General function:: Involved in O-methyltransferase activity
Specific function:: Isoform 1 catalyzes the transfer of a methyl group onto N-acetylserotonin, producing melatonin (N-acetyl-5-methoxytryptamine). Isoform 2 and isoform 3 lack enzyme activity.
Gene Name:: ASMT
Uniprot ID:: P46597
Molecular weight:: 41660.34

Reactions

S-Adenosylmethionine + N-Acetylserotonin → S-Adenosylhomocysteine + Melatonin	details
S-Adenosylmethionine + 5-Hydroxyindoleacetic acid → S-Adenosylhomocysteine + 5-Methoxyindoleacetate	details

Enzyme Details

3. Methionine synthase

General function:: Involved in cobalamin binding
Specific function:: Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:: MTR
Uniprot ID:: Q99707
Molecular weight:: 140525.91

Enzyme Details

4. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

S-Adenosylmethionine + a catechol → S-Adenosylhomocysteine + a guaiacol	details
S-Adenosylmethionine + Norepinephrine → S-Adenosylhomocysteine + Normetanephrine	details
S-Adenosylmethionine + Epinephrine → S-Adenosylhomocysteine + Metanephrine	details
S-Adenosylmethionine + 3,4-Dihydroxybenzeneacetic acid → S-Adenosylhomocysteine + Homovanillic acid	details
S-Adenosylmethionine + Dopamine → S-Adenosylhomocysteine + 3-Methoxytyramine	details
2-Hydroxyestrone + S-Adenosylmethionine → 2-Methoxyestrone + S-Adenosylhomocysteine	details
2-Hydroxyestradiol + S-Adenosylmethionine → 2-Methoxyestradiol + S-Adenosylhomocysteine	details
S-Adenosylmethionine + 3,4-Dihydroxyphenylglycol → S-Adenosylhomocysteine + Vanylglycol	details
S-Adenosylmethionine + 3,4-Dihydroxymandelic acid → S-Adenosylhomocysteine + Vanillylmandelic acid	details

Enzyme Details

5. Histone-lysine N-methyltransferase, H3 lysine-79 specific

General function:: Involved in DNA binding
Specific function:: Histone methyltransferase. Methylates 'Lys-79' of histone H3. Nucleosomes are preferred as substrate compared to free histones. Binds to DNA.
Gene Name:: DOT1L
Uniprot ID:: Q8TEK3
Molecular weight:: 164854.41

Reactions

S-Adenosylmethionine + L-lysine-[histone] → S-Adenosylhomocysteine + N(6)-methyl-L-lysine-[histone]	details
Protein lysine + S-Adenosylmethionine → Protein N6-methyl-L-lysine + S-Adenosylhomocysteine	details
S-Adenosylmethionine + Protein N6-methyl-L-lysine → S-Adenosylhomocysteine + Protein N6,N6-dimethyl-L-lysine	details
S-Adenosylmethionine + Protein N6,N6-dimethyl-L-lysine → S-Adenosylhomocysteine + Protein N6,N6,N6-trimethyl-L-lysine	details

Enzyme Details

6. Glycine N-methyltransferase

General function:: Involved in folic acid binding
Specific function:: Catalyzes the methylation of glycine by using S-adenosylmethionine (AdoMet) to form N-methylglycine (sarcosine) with the concomitant production of S-adenosylhomocysteine (AdoHcy). Possible crucial role in the regulation of tissue concentration of AdoMet and of metabolism of methionine.
Gene Name:: GNMT
Uniprot ID:: Q14749
Molecular weight:: 32742.0

Reactions

S-Adenosylmethionine + Glycine → S-Adenosylhomocysteine + Sarcosine	details

Enzyme Details

7. Histone-lysine N-methyltransferase SETD7

General function:: Involved in histone-lysine N-methyltransferase activity
Specific function:: Histone methyltransferase that specifically monomethylates 'Lys-4' of histone H3. H3 'Lys-4' methylation represents a specific tag for epigenetic transcriptional activation. Plays a central role in the transcriptional activation of genes such as collagenase or insulin. Recruited by IPF1/PDX-1 to the insulin promoter, leading to activate transcription. Has also methyltransferase activity toward non-histone proteins such as p53/TP53, TAF10, and possibly TAF7 by recognizing and binding the [KR]-[STA]-K in substrate proteins. Monomethylates 'Lys-189' of TAF10, leading to increase the affinity of TAF10 for RNA polymerase II. Monomethylates 'Lys-372' of p53/TP53, stabilizing p53/TP53 and increasing p53/TP53-mediated transcriptional activation.
Gene Name:: SETD7
Uniprot ID:: Q8WTS6
Molecular weight:: 40720.595

Reactions

S-Adenosylmethionine + L-lysine-[histone] → S-Adenosylhomocysteine + N(6)-methyl-L-lysine-[histone]	details
Protein lysine + S-Adenosylmethionine → Protein N6-methyl-L-lysine + S-Adenosylhomocysteine	details
S-Adenosylmethionine + Protein N6-methyl-L-lysine → S-Adenosylhomocysteine + Protein N6,N6-dimethyl-L-lysine	details
S-Adenosylmethionine + Protein N6,N6-dimethyl-L-lysine → S-Adenosylhomocysteine + Protein N6,N6,N6-trimethyl-L-lysine	details

Enzyme Details

8. S-adenosylmethionine synthase isoform type-2

General function:: Involved in methionine adenosyltransferase activity
Specific function:: Catalyzes the formation of S-adenosylmethionine from methionine and ATP.
Gene Name:: MAT2A
Uniprot ID:: P31153
Molecular weight:: 43660.37

Reactions

Adenosine triphosphate + Methionine + Water → Phosphate + Pyrophosphate + S-Adenosylmethionine	details
Phosphate + Pyrophosphate + S-Adenosylmethionine → Adenosine triphosphate + Methionine + Water	details

Enzyme Details

9. Phenylethanolamine N-methyltransferase

General function:: Involved in methyltransferase activity
Specific function:: Converts noradrenaline to adrenaline.
Gene Name:: PNMT
Uniprot ID:: P11086
Molecular weight:: 30854.745

Reactions

S-Adenosylmethionine + 2-Hydroxyphenethylamine → S-Adenosylhomocysteine + N-Methylphenylethanolamine	details
S-Adenosylmethionine + Norepinephrine → S-Adenosylhomocysteine + Epinephrine	details

Enzyme Details

10. Diphthine synthase

General function:: Involved in methyltransferase activity
Specific function:: S-adenosyl-L-methionine-dependent methyltransferase that catalyzes the trimethylation of the amino group of the modified target histidine residue in translation elongation factor 2 (EF-2), to form an intermediate called diphthine. The three successive methylation reactions represent the second step of diphthamide biosynthesis (By similarity).
Gene Name:: DPH5
Uniprot ID:: Q9H2P9
Molecular weight:: 31651.17

Reactions

S-Adenosylmethionine + 2-(3-Carboxy-3-aminopropyl)-L-histidine → S-Adenosylhomocysteine + 2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine	details

Only showing the first 10 proteins. There are 129 proteins in total.

Show all enzymes and transporters

Showing metabocard for S-Adenosylmethionine (HMDB0001185)

MOL for HMDB0001185 (S-Adenosylmethionine)

3D MOL for HMDB0001185 (S-Adenosylmethionine)

3D SDF for HMDB0001185 (S-Adenosylmethionine)

3D-SDF for HMDB0001185 (S-Adenosylmethionine)

PDB for HMDB0001185 (S-Adenosylmethionine)

3D PDB for HMDB0001185 (S-Adenosylmethionine)

SMILES for HMDB0001185 (S-Adenosylmethionine)

INCHI for HMDB0001185 (S-Adenosylmethionine)

Structure for HMDB0001185 (S-Adenosylmethionine)

3D Structure for HMDB0001185 (S-Adenosylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

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