ChEBI


  8  7  0  0  0  0  0  0  0  0  1 V2000
   15.9836   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9836   -5.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8319   -7.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8319   -8.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6800   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1355   -7.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5282   -7.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -6.7989    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  0  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  END
> <ID>
CHEBI:17230

> <NAME>
homocysteine

> <DEFINITION>
A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5751; CHEBI:14408

> <SYNONYM>
Homocysteine; Hcy; 2-Amino-4-mercaptobutyric acid

> <IUPAC_NAME>
homocysteine; 2-amino-4-sulfanylbutanoic acid

> <FORMULA>
C4H9NO2S

> <MASS>
135.18580

> <MONOISOTOPIC_MASS>
135.03540

> <CHARGE>
0

> <SMILES>
NC(CCS)C(O)=O

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

> <INCHIKEY>
FFFHZYDWPBMWHY-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C05330

> <WIKIPEDIA_ACCESSION>
Homocysteine

> <PUBMED_CITATION>
11133260; 16596805; 18370634

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