Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010029
Common Name24:1(5Z)(11Me,15Me,19Me,23Me)
Systematic Name11,15,19,23-tetramethyl-5Z-tetracosenoic acid
Synonyms-
Exact Mass
422.4124 (neutral)    Calculate m/z:
FormulaC28H54O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)52929821
InChIKeySSWITERJJRLGBX-VURMDHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H54O2/c1-24(2)16-13-18-26(4)20-15-22-27(5)21-14-19-25(3)17-11-9-7-6-
8-10-12-23-28(29)30/h6,8,24-27H,7,9-23H2,1-5H3,(H,29,30)/b8-6-
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC/C=C\CCCC(O)=O
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 Atoms30Rings0Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
505.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP9.43Molar
Refractivity
132.98    
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