ChEBI


  8  7  0  0  0  0  0  0  0  0  2 V2000
   15.7806  -29.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9324  -28.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9324  -27.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0843  -29.3739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6288  -28.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770  -29.3739    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   12.3252  -28.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770  -30.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <ID>
CHEBI:16457

> <NAME>
S,S-dimethyl-beta-propiothetin

> <DEFINITION>
A sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:22008; CHEBI:8926; CHEBI:12752

> <SYNONYM>
S-Dimethylsulfonium propionic acid; S,S-dimethyl-beta-propiothetin; S,S-Dimethyl-beta-propiothetin; DMSP; DMPT; Dimethylsulfoniopropionate; Dimethylpropiothetin; dimethyl-beta-propiothetin; beta-dimethylsulfoniopropionate; 3-dimethylsulfoniopropionate

> <IUPAC_NAME>
3-(dimethylsulfonio)propanoate

> <FORMULA>
C5H10O2S

> <MASS>
134.19770

> <MONOISOTOPIC_MASS>
134.04015

> <CHARGE>
0

> <SMILES>
C[S+](C)CCC([O-])=O

> <INCHI>
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3

> <INCHIKEY>
DFPOZTRSOAQFIK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3934014

> <CAS_REGISTRY_NUMBER>
7314-30-9

> <REAXYS_REGISTRY_NUMBER>
3934014

> <CHEMIDPLUS>
7314-30-9

> <KEGG_COMPOUND_ACCESSION>
C04022

> <KNAPSACK_ACCESSION>
C00001355

> <METACYC_ACCESSION>
SS-DIMETHYL-BETA-PROPIOTHETIN

> <CHINESE_ABSTRACTS_CITATION>
374871

> <PUBMED_CITATION>
10889264; 12223879; 1295491; 13901535; 14004329; 16349544; 18914096; 1919809; 2090842; 5961650; 7659747; 8029347; 8990271; 9449841; 9576797

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