Ketcher 11071910502D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
    2.7421   -7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -6.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -6.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724   -6.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -7.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724   -5.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -5.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -5.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  6  8  2  0     0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
M  END
> <ID>
CHEBI:143885

> <NAME>
3-hydroxy-3-methylhexanoic acid

> <DEFINITION>
A 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat.

> <STAR>
3

> <SYNONYM>
3-hydroxy-3-methylhexanoic acid; 3-hydroxy-3-methylcaproic acid

> <IUPAC_NAME>
3-hydroxy-3-methylhexanoic acid

> <FORMULA>
C7H14O3

> <MASS>
146.186

> <MONOISOTOPIC_MASS>
146.09429

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)

> <INCHIKEY>
RGRNSTGIHROKJB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
58888-76-9

> <PUBMED_CITATION>
12468539; 17191839; 17193210; 18492161; 19147808; 26840760

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