ChEBI


  7  6  0  0  0  0  0  0  0  0  1 V2000
   10.0553   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725   -6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -7.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4863   -6.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725   -5.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6277   -6.6520    0.0000 O   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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <ID>
CHEBI:18064

> <NAME>
3-hydroxyisobutyric acid

> <DEFINITION>
A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1516

> <SYNONYM>
HIBA; 3-Hydroxyisobutyric acid; 2-methyl-3-hydroxypropanoic acid

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

> <FORMULA>
C4H8O3

> <MASS>
104.10452

> <MONOISOTOPIC_MASS>
104.04734

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

> <INCHIKEY>
DBXBTMSZEOQQDU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1745484

> <CAS_REGISTRY_NUMBER>
2068-83-9

> <KEGG_COMPOUND_ACCESSION>
C01188

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