Marvin  04240811152D          

  7  6  0  0  1  0            999 V2000
    0.0000   -0.1650    0.0000 C   0  0  3  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    0.2475    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
   -1.4289   -0.1650    0.0000 N   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
    0.0000   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <ID>
CHEBI:27389

> <NAME>
3-aminoisobutyric acid

> <DEFINITION>
A β-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:359; CHEBI:18712; CHEBI:19959

> <SYNONYM>
DL-beta-aminoisobutyric acid; beta-aminoisobutyric acid; bAib; BAIB; alpha-Methyl-beta-alanine; 3-aminoisobutyric acid; 3-Aminoisobutanoic acid; 3-Aminoisobutanoate; 3-Amino-2-methylpropanoate; 2-Methyl-beta-alanine; 2-(aminomethyl)propionic acid

> <IUPAC_NAME>
3-amino-2-methylpropanoic acid

> <FORMULA>
C4H9NO2

> <MASS>
103.11980

> <MONOISOTOPIC_MASS>
103.06333

> <CHARGE>
0

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

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

> <INCHIKEY>
QCHPKSFMDHPSNR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1745458

> <CAS_REGISTRY_NUMBER>
144-90-1

> <GMELIN_REGISTRY_NUMBER>
1520758

> <REAXYS_REGISTRY_NUMBER>
1720958

> <CHEMIDPLUS>
144-90-1

> <KEGG_COMPOUND_ACCESSION>
C05145

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01100054

> <METACYC_ACCESSION>
3-AMINO-ISOBUTYRATE

> <NIST_CHEMISTRY_WEBBOOK>
10569-72-9

> <WIKIPEDIA_ACCESSION>
3-Aminoisobutyric_acid

> <PUBMED_CITATION>
11785300; 14576092; 18299183; 18600547; 19186330; 19735301; 22735334; 2274753; 5776546; 639325; 8307374

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