Marvin  09041216492D          

 12 11  0  0  0  0            999 V2000
    7.2155   -5.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0733   -5.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444   -5.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022   -5.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167   -5.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0733   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022   -4.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  1  2  0  0  0  0
  3 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <ID>
CHEBI:67264

> <NAME>
geranic acid

> <DEFINITION>
A polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer).

> <STAR>
3

> <SYNONYM>
trans-geranoic acid; trans-geranic acid; trans-3,7-dimethyl-2,6-octadien-1-oic acid; Geranoic acid; Geranilyc acid; 3,7-Dimethylocta-2,6-dienoate; 3,7-Dimethyl-2E,6-octadienoic acid; (E)-3,7-dimethylocta-2,6-dienoic acid

> <IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <FORMULA>
C10H16O2

> <MASS>
168.23280

> <MONOISOTOPIC_MASS>
168.11503

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

> <INCHIKEY>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

> <CAS_REGISTRY_NUMBER>
459-80-3

> <REAXYS_REGISTRY_NUMBER>
1705144

> <CHEMIDPLUS>
4698-08-2

> <KEGG_COMPOUND_ACCESSION>
C16461

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030784

> <METACYC_ACCESSION>
CPD-7618

> <NIST_CHEMISTRY_WEBBOOK>
4698-08-2

> <WIKIPEDIA_ACCESSION>
Geranic_acid

> <PUBMED_CITATION>
18081247; 21033696; 21296182; 22286981; 22536331; 23286867

$$$$