Ketcher 11272014072D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   12.3115   -7.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455   -6.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795   -7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  2  8  2  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
M  END
> <ID>
CHEBI:166883

> <NAME>
3-methylvaleric acid

> <DEFINITION>
A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3.

> <STAR>
3

> <SYNONYM>
beta-methylvaleric acid; 3-methyl-pentanoic acid; 3-methyl-n-valeric acid; 3-ethylbutanoic acid; 2-methylbutane-1-carboxylic acid

> <IUPAC_NAME>
3-methylpentanoic acid

> <FORMULA>
C6H12O2

> <MASS>
116.160

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHIKEY>
IGIDLTISMCAULB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
105-43-1

> <REAXYS_REGISTRY_NUMBER>
1720696

> <CHEMIDPLUS>
105-43-1

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020075

> <NIST_CHEMISTRY_WEBBOOK>
105-43-1

> <PUBMED_CITATION>
26332370; 29732495; 31591212; 32512824; 32640344; 32846567; 6487265

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