Marvin  08071212252D          

 27 29  0  0  0  0            999 V2000
   -1.0844   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.7357    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7873   -1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -2.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6562   -2.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -3.8743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4903   -2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    0.2204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0446    0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    1.5553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3141    1.3003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.4753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    2.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    3.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    2.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    3.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    4.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  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 27  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <ID>
CHEBI:67040

> <NAME>
S-adenosyl-L-methioninate

> <DEFINITION>
A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
SAM; S-Adenosylmethionine; AdoMet

> <IUPAC_NAME>
[(3S)-3-amino-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonioacetate

> <FORMULA>
C15H22N6O5S

> <MASS>
398.43700

> <MONOISOTOPIC_MASS>
398.13724

> <CHARGE>
0

> <SMILES>
C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

> <INCHI>
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)/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHIKEY>
MEFKEPWMEQBLKI-AIRLBKTGSA-N

> <CAS_REGISTRY_NUMBER>
29908-03-0

> <KEGG_COMPOUND_ACCESSION>
C00019

> <KNAPSACK_ACCESSION>
C00007347

> <PDBECHEM_ACCESSION>
SAM

> <PUBMED_CITATION>
25628954

$$$$