ChEBI


  8  7  0  0  0  0  0  0  0  0  2 V2000
   18.2898  -10.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4417   -9.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5935  -10.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7453   -9.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8971  -10.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0489   -9.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2007  -10.5260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.0489   -8.5310    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  1  0  0  0  0
  8  6  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:17120

> <NAME>
hexanoate

> <DEFINITION>
A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14398; CHEBI:24569

> <SYNONYM>
pentylformate; pentanecarboxylate; nPnCO2 anion; n-hexylate; n-hexoate; n-hexanoate; n-caproate; hexylate; hexoate; hexanoate; CH3-[CH2]4-COO(-); capronate; caproate; butylacetate; 1-pentanecarboxylate; 1-pentacarboxylate; 1-hexanoate

> <IUPAC_NAME>
hexanoate

> <FORMULA>
C6H11O2

> <MASS>
115.15034

> <MONOISOTOPIC_MASS>
115.07645

> <CHARGE>
-1

> <SMILES>
CCCCCC([O-])=O

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

> <INCHIKEY>
FUZZWVXGSFPDMH-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3601453

> <CAS_REGISTRY_NUMBER>
151-33-7

> <GMELIN_REGISTRY_NUMBER>
326340

> <ECMDB_ACCESSION>
ECMDB21229

> <KEGG_COMPOUND_ACCESSION>
C01585

> <METACYC_ACCESSION>
HEXANOATE

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