Marvin  06250712342D          

  6  5  0  0  0  0            999 V2000
    1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <ID>
CHEBI:16135

> <NAME>
isobutyric acid

> <DEFINITION>
A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43397; CHEBI:40653; CHEBI:1212; CHEBI:19710; CHEBI:25337

> <SYNONYM>
isopropylformic acid; ISOBUTYRIC ACID; Isobutyric acid; Isobutyrate; Isobuttersaeure; isobutanoic acid; Isobutanoate; iso-C3H7COOH; iso-butyric acid; Dimethylacetic acid; alpha-methylpropionic acid; alpha-methylpropanoic acid; alpha-isobutyric acid; 2-Methylpropionsaeure; 2-Methylpropanoic acid; 2-Methylpropanoate; 2-METHYL-PROPIONIC ACID; 2,2-dimethylacetic acid

> <IUPAC_NAME>
2-methylpropanoic acid

> <FORMULA>
C4H8O2

> <MASS>
88.10512

> <MONOISOTOPIC_MASS>
88.05243

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

> <INCHIKEY>
KQNPFQTWMSNSAP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
635770

> <CAS_REGISTRY_NUMBER>
79-31-2

> <GMELIN_REGISTRY_NUMBER>
49630

> <REAXYS_REGISTRY_NUMBER>
635770

> <CHEMIDPLUS>
79-31-2

> <DRUGBANK_ACCESSION>
DB02531

> <KEGG_COMPOUND_ACCESSION>
C02632

> <KNAPSACK_ACCESSION>
C00029462

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020071

> <METACYC_ACCESSION>
ISOBUTYRATE

> <NIST_CHEMISTRY_WEBBOOK>
79-31-2

> <PDBECHEM_ACCESSION>
ALQ

> <WIKIPEDIA_ACCESSION>
Isobutyric_acid

> <PUBMED_CITATION>
10757489; 17580301; 17877388

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