Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103010015
Common Name18:1(5Z)(9Me,13Me,17Me)
Systematic Name9,13,17-trimethyl-5Z-octadecenoic acid
Synonyms-
Exact Mass
324.3028 (neutral)    Calculate m/z:
FormulaC21H40O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acyclic farnesane sesquiterpenoids [PR010301]
PubChem CID52929809
InChIKeyZVEKMLFVHJFZON-WAYWQWQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H40O2/c1-18(2)12-10-14-20(4)16-11-15-19(3)13-8-6-5-7-9-17-21(22)23/h5-6,18-20H,7-17H2,1-4H3,(H,22,23)/b6-5-
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SMILES
C(CCC/C=C\CCC(C)CCCC(C)CCCC(C)C)(=O)O
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StatusActive
ReferencesLipid compounds of freshwater sponges:
family Spongillidae, class Demospongiae
Valery M. Dembitsky,Tomas Rezanka and Morris Srebnik
Chemistry and Physics of Lipids
Volume 123, Issue 2, April 2003,117-155
and references therein
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
384.16Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.85Molar
Refractivity
100.73