bmse000059 s-(5'-Adenosyl)-L-methionine at BMRB

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s-(5'-Adenosyl)-L-methionine

AdoMet; Ademetionine; Methioninyladenylate; Donamet; (3S)-5'-((3-Amino-3-carboxylatopropyl)methylsulphonio)-5'-deoxyadenosine; Methionine, S-adenosyl-; S-Adenosyl-L-methionine; L-Methionine, S-adenosyl-; Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt; SAMe; Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt

Molecular Formula: C15 H23 N6 O5 S +
Natural Isotopic Abundance Mass: 399.44532
Mono-Isotopic Molecular Masses: C12N14: 399.14506357; C13N14: 414.195386137; C12N15: 405.1272729292; C13N15: 420.1775954962

s-(5'-Adenosyl)-L-methionine

InCHi String:
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

isomeric SMILES:
C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O
canonical SMILES:
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

IUPAC: IUPAC systematic
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate

IUPAC traditional: IUPAC cas: IUPAC openeye
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate

PubChem Substance (SID):   111677717   176451   3321
PubChem Compound (CID):   34755
KEGG: Compound ID   C00019
CAS Registry IDs:   23095-97-8   2613-02-7   28378-99-6   29908-03-0   5134-37-2   86522-35-2   86866-89-9
PDB Chemical Component   EEM   SAM
Miscellaneous Databases and IDs:   CHEBI 15414   EINECS 249-946-8   CCRIS 7130

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.