farnesol   

GtoPdb Ligand ID: 3215

Synonyms: FCI 119a
Comment: The structure of farnesol shown here does not specify cis/trans isomerism of the two double bonds. Farnesol is available for purchase in cis,cis-, trans,trans-, cis,trans- and trans,cis- forms, and these variations are shown on other databases. Hinson et al. (1997) does not specify which form of the compound was used.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 20.23
Molecular weight 222.2
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC=C(CCC=C(CCC=C(C)C)C)C
Isomeric SMILES OCC=C(CCC=C(CCC=C(C)C)C)C
InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChI Key CRDAMVZIKSXKFV-UHFFFAOYSA-N
References
1. Hinson DD, Chambliss KL, Toth MJ, Tanaka RD, Gibson KM. (1997)
Post-translational regulation of mevalonate kinase by intermediates of the cholesterol and nonsterol isoprene biosynthetic pathways.
J. Lipid Res., 38 (11): 2216-23. [PMID:9392419]