Hmdb loader

Showing metabocard for S-Adenosylmethionine (HMDB0001185)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (129) Show 129 proteinsXML
enzymes (129) Show 129 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:46:19 UTC
HMDB IDHMDB0001185
Secondary Accession Numbers
  • HMDB0062709
  • HMDB01185
  • HMDB62709
Metabolite Identification
Common NameS-Adenosylmethionine
DescriptionS-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
Data?1582752182
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001185 (S-Adenosylmethionine)

      
  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
Download

3D MOL for HMDB0001185 (S-Adenosylmethionine)

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
Download

3D SDF for HMDB0001185 (S-Adenosylmethionine)

      
  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

$$$$
Download

3D-SDF for HMDB0001185 (S-Adenosylmethionine)

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
Download

PDB for HMDB0001185 (S-Adenosylmethionine)

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
Download

3D PDB for HMDB0001185 (S-Adenosylmethionine)

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
Download

SMILES for HMDB0001185 (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
Download

INCHI for HMDB0001185 (S-Adenosylmethionine)

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
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner saltChEBI
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfoniumChEBI
AcylcarnitineChEBI
AdoMetChEBI
S-(5'-Deoxyadenosin-5'-yl)-L-methionineChEBI
SAMChEBI
SAMeChEBI
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulphonio]-5'-deoxyadenosine, inner saltGenerator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfoniumGenerator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphoniumGenerator
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphoniumGenerator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfoniumGenerator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulphoniumGenerator
(3S)-5'-[(3-Amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosineHMDB
2-S-Adenosyl-L-methionineHMDB
5'-Deoxyadenosine-5'-L-methionine disulfate ditosylateHMDB
5'-Deoxyadenosine-5'-L-methionine disulphate ditosylateHMDB
Active methionineHMDB
AdemetionineHMDB
AdenosylmethionineHMDB
DonametHMDB
L-S-AdenosylmethionineHMDB
S-(5'-Adenosyl)-L-methionineHMDB
S-Adenosyl methionineHMDB
S-Adenosyl-L-methionineHMDB
S-Adenosyl-L-methionine disulfate tosylateHMDB
S-Adenosyl-L-methionine disulphate tosylateHMDB
S-Adenosyl-methionineHMDB
ASTA medica brand OF ademetionine tosilate disulfateHMDB
S Adenosylmethionine sulfate tosylateHMDB
S-Adenosylmethionine sulfate tosylateHMDB
Sulfate tosylate, S-adenosylmethionineHMDB
Ademetionine europharma brandHMDB
Amet, SHMDB
Europharma brand OF ademetionineHMDB
GumbaralHMDB
Knoll brand OF brand OF ademetionine tosilate disulfateHMDB
S AdenosylmethionineHMDB
S AmetHMDB
SamyrHMDB
Tosylate, S-adenosylmethionine sulfateHMDB
S Adenosyl L methionineHMDB
SAM-eHMDB
Chemical FormulaC15H23N6O5S
Average Molecular Weight399.445
Monoisotopic Molecular Weight399.145063566
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 NameSAMe
CAS Registry Number485-80-3
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 KeyMEFKEPWMEQBLKI-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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class5'-deoxyribonucleosides
Sub Class5'-deoxy-5'-thionucleosides
Direct Parent5'-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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process