Marvin  05221311522D          

 12 11  0  0  0  0            999 V2000
   14.5595   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2697   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595   -2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1280   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   -3.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648   -2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <ID>
CHEBI:73742

> <NAME>
4,7-dioxooctanoic acid

> <DEFINITION>
A dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions.

> <STAR>
3

> <SYNONYM>
4,7-dioxocaprylic acid

> <IUPAC_NAME>
4,7-dioxooctanoic acid

> <FORMULA>
C8H12O4

> <MASS>
172.17850

> <MONOISOTOPIC_MASS>
172.07356

> <CHARGE>
0

> <SMILES>
CC(=O)CCC(=O)CCC(O)=O

> <INCHI>
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)

> <INCHIKEY>
PTSAPRTVUVUNGB-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1773787

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060156

$$$$