Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103010016
Common Name20:1(5Z)(11Me,15Me,19Me)
Systematic Name11,15,19-trimethyl-5Z-eicosenoic acid
Synonyms-
Exact Mass
352.3341 (neutral)    Calculate m/z:
FormulaC23H44O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acyclic farnesane sesquiterpenoids [PR010301]
PubChem CID52929810
InChIKeyYFFYZNLBGSMHGN-ALCCZGGFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H44O2/c1-20(2)14-12-16-22(4)18-13-17-21(3)15-10-8-6-5-7-9-11-19-23(24)25/h5,7,20-22H,6,8-19H2,1-4H3,(H,24,25)/b7-5-
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SMILES
C(CCC/C=C\CCCCC(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 Atoms25Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
418.76Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.63Molar
Refractivity
109.96