Ketcher 08271515422D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   12.5436  -23.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5436  -24.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773  -22.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773  -24.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111  -23.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111  -24.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078  -22.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045  -21.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721  -23.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126  -24.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  2 10  1  0     0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:25646

> <NAME>
octanoate

> <DEFINITION>
A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis.

> <STAR>
3

> <SYNONYM>
octylate; octanoic acid, ion(1-); octanoate; octanoate; n-octylate; n-octoate; n-octanoate; n-caprylate; CH3-[CH2]6-COO(-); caprylate; caprilate; 1-heptanecarboxylate

> <IUPAC_NAME>
octanoate

> <FORMULA>
C8H15O2

> <MASS>
143.204

> <MONOISOTOPIC_MASS>
143.10775

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

> <INCHIKEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3588079

> <CAS_REGISTRY_NUMBER>
74-81-7

> <GMELIN_REGISTRY_NUMBER>
329219

> <REAXYS_REGISTRY_NUMBER>
3588079

> <CHEMIDPLUS>
74-81-7

> <PUBMED_CITATION>
11983812

$$$$