Marvin  05030616082D          

  7  6  0  0  1  0            999 V2000
   -0.1021   -0.1768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <ID>
CHEBI:35621

> <NAME>
alpha-aminobutyric acid

> <DEFINITION>
An ?-amino acid that is butyric acid bearing a single amino substituent located at position 2.

> <STAR>
3

> <SYNONYM>
homoalanine; butyrine; alpha-aminobutyric acid; alpha-amino-n-butyric acid; Abu; AABA; 2-aminobutyric acid; 2-amino-n-butyric acid

> <IUPAC_NAME>
2-aminobutanoic acid

> <FORMULA>
C4H9NO2

> <MASS>
103.11980

> <MONOISOTOPIC_MASS>
103.06333

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

> <INCHIKEY>
QWCKQJZIFLGMSD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
635889

> <CAS_REGISTRY_NUMBER>
2835-81-6

> <GMELIN_REGISTRY_NUMBER>
217679

> <REAXYS_REGISTRY_NUMBER>
635889

> <CHEMIDPLUS>
2835-81-6

> <DRUGBANK_ACCESSION>
DB04454

> <METACYC_ACCESSION>
CPD-3686

> <NIST_CHEMISTRY_WEBBOOK>
2835-81-6

> <WIKIPEDIA_ACCESSION>
Alpha-Aminobutyric_acid

> <PUBMED_CITATION>
11958629; 15246869; 20551690; 22061039; 22264337; 22770225

$$$$