Marvin  09150808552D          

  9  8  0  0  0  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <ID>
CHEBI:28474

> <NAME>
gamma-amino-gamma-cyanobutanoic acid

> <DEFINITION>
A γ-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10558; CHEBI:24187

> <SYNONYM>
gamma-Amino-gamma-cyanobutanoate; 4-amino-4-cyanobutyric acid; 4-Amino-4-cyanobutanoic acid

> <IUPAC_NAME>
4-amino-4-cyanobutanoic acid

> <FORMULA>
C5H8N2O2

> <MASS>
128.12930

> <MONOISOTOPIC_MASS>
128.05858

> <CHARGE>
0

> <SMILES>
NC(CCC(O)=O)C#N

> <INCHI>
InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)

> <INCHIKEY>
DXWQLTOXWVWMOH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2960649

> <CAS_REGISTRY_NUMBER>
14046-56-1

> <CHEMIDPLUS>
14046-56-1

> <KEGG_COMPOUND_ACCESSION>
C05715

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01100037

$$$$