Marvin  09281012142D          

  7  7  0  0  1  0            999 V2000
   10.6815   -5.1405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8565   -5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015   -5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -5.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210   -6.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665   -4.4731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  6  0  0  0
M  END
> <ID>
CHEBI:60315

> <NAME>
L-homocysteine thiolactone

> <DEFINITION>
A thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine.

> <STAR>
3

> <SYNONYM>
homocysteine thiolactone; (S)-3-aminodihydro-2(3H)-thiophenone

> <IUPAC_NAME>
(3S)-3-aminodihydrothiophen-2(3H)-one

> <FORMULA>
C4H7NOS

> <MASS>
117.16900

> <MONOISOTOPIC_MASS>
117.02484

> <CHARGE>
0

> <SMILES>
N[C@H]1CCSC1=O

> <INCHI>
InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1

> <INCHIKEY>
KIWQWJKWBHZMDT-VKHMYHEASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
80591

> <CAS_REGISTRY_NUMBER>
2338-04-7

> <CHEMIDPLUS>
2338-04-7

> <PUBMED_CITATION>
15131313

$$$$