Ketcher 08191912002D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    9.2487  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821  -26.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155  -26.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487  -25.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196  -26.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821  -26.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570  -26.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488  -26.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904  -26.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238  -26.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904  -25.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803  -25.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  9 11  1  0     0  0
  6 12  2  0     0  0
M  END
> <ID>
CHEBI:80507

> <NAME>
citronellic acid

> <DEFINITION>
A monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7.

> <STAR>
3

> <SYNONYM>
rhodinolic acid; rhodinic acid; citronellic acid; 3,7-dimethyl-6-octenoic acid

> <IUPAC_NAME>
3,7-dimethyloct-6-enoic acid

> <FORMULA>
C10H18O2

> <MASS>
170.252

> <MONOISOTOPIC_MASS>
170.13068

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

> <INCHIKEY>
GJWSUKYXUMVMGX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
502-47-6

> <REAXYS_REGISTRY_NUMBER>
1422774

> <CHEMIDPLUS>
502-47-6

> <KEGG_COMPOUND_ACCESSION>
C16462

> <NIST_CHEMISTRY_WEBBOOK>
502-47-6

> <PUBMED_CITATION>
18605213; 20429462; 20568624; 2265211; 29393872; 30790714

$$$$