Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010028
Common Name22:1(5Z)(9Me,13Me,17Me,21Me)
Systematic Name9,13,17,21-tetramethyl-5Z-docosenoic acid
Synonyms-
Exact Mass
394.3811 (neutral)    Calculate m/z:
FormulaC26H50O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem CID52929820
InChIKeyPGZQYUXXHFRSFY-SREVYHEPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H50O2/c1-22(2)14-11-16-24(4)18-13-20-25(5)19-12-17-23(3)15-9-7-6-8-10-21-26(27)28/h6-7,22-25H,8-21H2,1-5H3,(H,27,28)/b7-6-
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SMILES
C(CCC/C=C\CCC(C)CCCC(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 Atoms28Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
470.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.65Molar
Refractivity
123.74