Mrv0541 06051414282D          

  8  7  0  0  1  0            999 V2000
    8.6441  -16.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297  -16.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9297  -15.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441  -17.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586  -16.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152  -16.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152  -15.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007  -14.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  3  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  3  0  0  0  0
M  END
> <ID>
CHEBI:16934

> <NAME>
3-cyano-L-alanine

> <DEFINITION>
A cyanoamino acid that is the 3-cyano-derivative of L-alanine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19989; CHEBI:11772; CHEBI:11773; CHEBI:1477; CHEBI:13061

> <SYNONYM>
L-beta-Cyanoalanine; L-3-Cyanoalanine; 3-Cyano-L-alanine

> <IUPAC_NAME>
3-cyano-L-alanine

> <FORMULA>
C4H6N2O2; C4H6N2O2

> <MASS>
114.10260

> <MONOISOTOPIC_MASS>
114.04293

> <CHARGE>
0

> <SMILES>
N[C@@H](CC#N)C(O)=O

> <INCHI>
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

> <INCHIKEY>
BXRLWGXPSRYJDZ-VKHMYHEASA-N

> <CAS_REGISTRY_NUMBER>
6232-19-5

> <REAXYS_REGISTRY_NUMBER>
2410688

> <CHEMIDPLUS>
6232-19-5

> <KEGG_COMPOUND_ACCESSION>
C02512

> <KNAPSACK_ACCESSION>
C00001350

> <METACYC_ACCESSION>
CPD-603

> <PUBMED_CITATION>
1855644

$$$$