Marvin  03180700052D          

  8  7  0  0  0  0            999 V2000
   -2.3220   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <ID>
CHEBI:30776

> <NAME>
hexanoic acid

> <DEFINITION>
A C6, straight-chain saturated fatty acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40213; CHEBI:24571; CHEBI:5702

> <SYNONYM>
pentylformic acid; pentiformic acid; Pentanecarboxylic acid; n-hexylic acid; n-hexoic acid; n-hexanoic acid; n-Caproic acid; Hexylic acid; hexoic acid; HEXANOIC ACID; Hexanoic acid; Hexanoate; CH3-[CH2]4-COOH; capronic acid; caproic acid; C6:0; butylacetic acid; 6:0; 1-pentanecarboxylic acid; 1-hexanoic acid

> <IUPAC_NAME>
hexanoic acid

> <FORMULA>
C6H12O2

> <MASS>
116.15830

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

> <SMILES>
CCCCCC(O)=O

> <INCHI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <INCHIKEY>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
773837

> <CAS_REGISTRY_NUMBER>
142-62-1

> <GMELIN_REGISTRY_NUMBER>
185066

> <REAXYS_REGISTRY_NUMBER>
773837

> <CHEMIDPLUS>
142-62-1

> <ECMDB_ACCESSION>
ECMDB21229

> <KEGG_COMPOUND_ACCESSION>
C01585

> <KNAPSACK_ACCESSION>
C00001218

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010006

> <METACYC_ACCESSION>
HEXANOATE

> <NIST_CHEMISTRY_WEBBOOK>
142-62-1

> <PDBECHEM_ACCESSION>
6NA

> <WIKIPEDIA_ACCESSION>
Hexanoic_acid

> <YMDB_ACCESSION>
YMDB01424

> <PUBMED_CITATION>
10685018; 1556177; 24357269; 24924750

$$$$