Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103010017
Common Name22:1(5Z)(13Me,17Me,21Me)
Systematic Name13,17,21-trimethyl-5Z-docosenoic acid
Synonyms-
Exact Mass
380.3654 (neutral)    Calculate m/z:
FormulaC25H48O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acyclic farnesane sesquiterpenoids [PR010301]
PubChem CID52929811
InChIKeyGNJWUBJYELNMEO-CLFYSBASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/b9-7-
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SMILES
C(CCC/C=C\CCCCCCC(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 Atoms27Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
453.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.41Molar
Refractivity
119.20