Marvin  10181116132D          

  8  7  0  0  1  0            999 V2000
   11.7538   -5.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538   -4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395   -5.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0395   -6.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -5.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683   -5.9313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6105   -5.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960   -5.5188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:63072

> <NAME>
L-homocysteinate

> <DEFINITION>
An L-α-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
L-homocysteinate(1-); L-homocysteinate anion; L-homocysteate

> <IUPAC_NAME>
(2S)-2-amino-4-sulfanylbutanoate

> <FORMULA>
C4H8NO2S

> <MASS>
134.17700

> <MONOISOTOPIC_MASS>
134.02812

> <CHARGE>
-1

> <SMILES>
N[C@@H](CCS)C([O-])=O

> <INCHI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/p-1/t3-/m0/s1

> <INCHIKEY>
FFFHZYDWPBMWHY-VKHMYHEASA-M

> <REAXYS_REGISTRY_NUMBER>
6965804

> <METACYC_ACCESSION>
L-HOMOCYSTEATE

$$$$