Marvin  01110618192D          

  6  5  0  0  1  0            999 V2000
    1.8187    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5331   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <ID>
CHEBI:16449

> <NAME>
alanine

> <DEFINITION>
An α-amino acid that consists of propionic acid bearing an amino substituent at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2539; CHEBI:13748; CHEBI:22277

> <SYNONYM>
Alanine; alanina; Alanin; ALA; A; 2-Aminopropionic acid; 2-Aminopropanoic acid

> <IUPAC_NAME>
alanine; 2-aminopropanoic acid

> <FORMULA>
C3H7NO2

> <MASS>
89.09322

> <MONOISOTOPIC_MASS>
89.04768

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)

> <INCHIKEY>
QNAYBMKLOCPYGJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
635807

> <CAS_REGISTRY_NUMBER>
302-72-7

> <GMELIN_REGISTRY_NUMBER>
2449

> <REAXYS_REGISTRY_NUMBER>
635807

> <CHEMIDPLUS>
302-72-7

> <KEGG_COMPOUND_ACCESSION>
C01401

> <NIST_CHEMISTRY_WEBBOOK>
302-72-7

> <WIKIPEDIA_ACCESSION>
Alanine

> <PUBMED_CITATION>
17439666; 22264337

$$$$