Mrv0541 06041415292D          

 13 12  0  0  0  0            999 V2000
    6.9297    0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:78700

> <NAME>
9-oxononanoic acid

> <DEFINITION>
A medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid.

> <STAR>
3

> <SYNONYM>
9-ketononanoic acid; 8-formyloctanoic acid

> <IUPAC_NAME>
9-oxononanoic acid

> <FORMULA>
C9H16O3

> <MASS>
172.22150

> <MONOISOTOPIC_MASS>
172.10994

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCCCCC=O

> <INCHI>
InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)

> <INCHIKEY>
WLGDDELKYAWBBL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2553-17-5

> <REAXYS_REGISTRY_NUMBER>
1762686

> <CHEMIDPLUS>
2553-17-5

> <KEGG_COMPOUND_ACCESSION>
C16322

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060160

> <METACYC_ACCESSION>
CPD-8686

> <AGRICOLA_CITATION>
IND86044529

> <PUBMED_CITATION>
23704812; 23934656; 2892534

$$$$