Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010032
Common Name26:2(5Z,9Z)(13Me,17Me,21Me,25Me)
Systematic Name13,17,21,25-tetramethyl-5Z,9Z-hexacosadienoic acid
Synonyms-
Exact Mass
448.4280 (neutral)    Calculate m/z:
FormulaC30H56O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)52929824
InChIKeyXXKPOMLIOKNRQN-WGEIWTTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H56O2/c1-26(2)18-15-20-28(4)22-17-24-29(5)23-16-21-27(3)19-13-11-9-7
-6-8-10-12-14-25-30(31)32/h8-11,26-29H,6-7,12-25H2,1-5H3,(H,31,32)/b10-8-,11-9-
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC/C=C\CC/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 Atoms32Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
537.22Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP9.99Molar
Refractivity
142.12    
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