ChEBI
  Marvin  12161110462D          

 12 11  0  0  0  0            999 V2000
   14.7731   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7731   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2006   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4876   -3.2816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:27689

> <NAME>
decanoate

> <DEFINITION>
A fatty acid anion 10:0 that is the conjugate base of decanoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23570; CHEBI:125804

> <SYNONYM>
nC9H19CO2 anion; n-decylate; n-decoate; n-decanoate; n-caprate; decylate; decoate; decanoic acid anion; decanoate; CH3-[CH2]8-COO(-); caprynate; caprinate; caprate; 1-nonanecarboxylate

> <IUPAC_NAME>
decanoate

> <FORMULA>
C10H19O2

> <MASS>
171.25670

> <MONOISOTOPIC_MASS>
171.13905

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1

> <INCHIKEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3538146

> <GMELIN_REGISTRY_NUMBER>
330643

> <REAXYS_REGISTRY_NUMBER>
3538146

> <KEGG_COMPOUND_ACCESSION>
C01571

> <METACYC_ACCESSION>
CPD-3617

$$$$