Marvin  04150815192D          

  7  6  0  0  0  0            999 V2000
    1.0270    2.0375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3125    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.0375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <ID>
CHEBI:49016

> <NAME>
3-(methylthio)propionate

> <DEFINITION>
A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.

> <STAR>
3

> <SYNONYM>
3-methylthiopropanoate; 3-(methylsulfanyl)propanoate

> <IUPAC_NAME>
3-(methylsulfanyl)propanoate

> <FORMULA>
C4H7O2S

> <MASS>
119.16318

> <MONOISOTOPIC_MASS>
119.01722

> <CHARGE>
-1

> <SMILES>
CSCCC([O-])=O

> <INCHI>
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <INCHIKEY>
CAOMCZAIALVUPA-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
7125938

> <PUBMED_CITATION>
2505673; 3589145

$$$$