Marvin  11100611162D          

  6  5  0  0  0  0            999 V2000
   -1.4289   -0.1650    0.0000 N   0  0  0  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
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 O   0  0  0  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
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <ID>
CHEBI:16958

> <NAME>
beta-alanine

> <DEFINITION>
A naturally-occurring β-amino acid comprising propionic acid with the amino group in the 3-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:22821; CHEBI:41050; CHEBI:10343; CHEBI:12389

> <SYNONYM>
omega-aminopropionic acid; H-beta-Ala-OH; beta-aminopropionic acid; BETA-ALANINE; beta-Alanine; bAla; 3-Aminopropionic acid; 3-aminopropanoic acid

> <IUPAC_NAME>
beta-alanine; 3-aminopropanoic acid

> <FORMULA>
C3H7NO2

> <MASS>
89.09322

> <MONOISOTOPIC_MASS>
89.04768

> <CHARGE>
0

> <SMILES>
NCCC(O)=O

> <INCHI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHIKEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
906793

> <CAS_REGISTRY_NUMBER>
107-95-9

> <GMELIN_REGISTRY_NUMBER>
49614

> <REAXYS_REGISTRY_NUMBER>
906793

> <CHEMIDPLUS>
107-95-9

> <DRUGBANK_ACCESSION>
DB03107

> <KEGG_COMPOUND_ACCESSION>
C00099

> <KEGG_DRUG_ACCESSION>
D07561

> <KNAPSACK_ACCESSION>
C00001333

> <METACYC_ACCESSION>
B-ALANINE

> <NIST_CHEMISTRY_WEBBOOK>
107-95-9

> <PDBECHEM_ACCESSION>
BAL

> <WIKIPEDIA_ACCESSION>
Beta-Alanine

> <PUBMED_CITATION>
11139233; 11850512; 12107759; 12887142; 14363188; 16934791; 18528519; 18613640; 19239140; 19955842; 20199122; 20386120; 20479615; 20994958; 22735334

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