Molecular Identity
S-Adenosylmethionine
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate
PubChem CID: 34755
S-adenosyl-L-methioninate is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It is functionally related to a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.
2D Structure
Properties
C15H22N6O5S
Molecular Formula
398.40
Molecular Weight
g/mol
398.1372
Exact Mass
Da
-2.8
XLogP
Drug-like (Lipinski: < 5)
186
TPSA
May have limited oral absorption
4
H-Bond Donors
10
H-Bond Acceptors
527
Complexity
SMILES
Canonical SMILES
SMILES: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OIsomeric SMILES
SMILES: C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OSynonyms(20)
S-adenosylmethionineActive methionineS-adenosyl methionineDTXSID6032019Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt, (3S)-S-adenosyl-methionineS AdenosylmethionineRefChem:53996S Adenosyl L Methionine((3R)-3-amino-3-carboxypropyl)((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl))methylsulfanium((3S)-3-amino-3-carboxypropyl)((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl))methylsulfaniumDTXCID4012019FO1561S Adenosylmethionine Sulfate TosylateFO 1561
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to S-Adenosylmethionine
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