Mrv0541 06161411352D          

 10  9  0  0  0  0            999 V2000
   10.3461  -19.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316  -18.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316  -20.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171  -19.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589  -18.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562  -17.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7718  -19.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629  -20.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <ID>
CHEBI:28837

> <NAME>
octanoic acid

> <DEFINITION>
A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44501; CHEBI:3373; CHEBI:25648

> <SYNONYM>
Octylic acid; octoic acid; Octansaeure; OCTANOIC ACID (CAPRYLIC ACID); Octanoic acid; n-octylic acid; n-octoic acid; n-octanoic acid; n-caprylic acid; Kaprylsaeure; CH3-[CH2]6-COOH; Caprylic acid; Caprylic acid; C8:0; Acidum octanocium; Acido octanoico; Acide octanoique; 8:0; 1-heptanecarboxylic acid

> <IUPAC_NAME>
octanoic acid

> <INN>
octanoic acid; acidum octanoicum; acido octanoico; acide octanoique

> <FORMULA>
C8H16O2

> <MASS>
144.21140

> <MONOISOTOPIC_MASS>
144.11503

> <CHARGE>
0

> <SMILES>
CCCCCCCC(O)=O

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

> <INCHIKEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1747180

> <CAS_REGISTRY_NUMBER>
124-07-2

> <GMELIN_REGISTRY_NUMBER>
142966

> <REAXYS_REGISTRY_NUMBER>
1747180

> <CHEMIDPLUS>
124-07-2

> <DRUGBANK_ACCESSION>
DB04519

> <KEGG_COMPOUND_ACCESSION>
C06423

> <KEGG_DRUG_ACCESSION>
D05220

> <KNAPSACK_ACCESSION>
C00001231

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010008

> <METACYC_ACCESSION>
CPD-195

> <NIST_CHEMISTRY_WEBBOOK>
124-07-2

> <PDBECHEM_ACCESSION>
OCA

> <WIKIPEDIA_ACCESSION>
Caprylic_acid

> <PUBMED_CITATION>
16162522; 16872526; 19096058

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