Mrv0541 12061314152D          

  6  5  0  0  0  0            999 V2000
    0.4473   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <ID>
CHEBI:17123

> <NAME>
2-aminoacrylic acid

> <DEFINITION>
A 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41996; CHEBI:11518; CHEBI:1013; CHEBI:23590

> <SYNONYM>
Dehydroalanine; anhydroserine2-aminopropenoic acid; alpha,beta-dehydroalanine; 2-Aminoacrylate; 2-Aminoacrylate; 2,3-didehydroalanine

> <IUPAC_NAME>
2-aminoprop-2-enoic acid

> <FORMULA>
C3H5NO2

> <MASS>
87.07730

> <MONOISOTOPIC_MASS>
87.03203

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

> <INCHIKEY>
UQBOJOOOTLPNST-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1948-56-7

> <REAXYS_REGISTRY_NUMBER>
6122568

> <CHEMIDPLUS>
1948-56-7

> <DRUGBANK_ACCESSION>
DB02688

> <KEGG_COMPOUND_ACCESSION>
C02218

> <PDBECHEM_ACCESSION>
DHA

> <PUBMED_CITATION>
16734454; 18585427; 23749972; 23815688

$$$$