Structure database (LMSD)

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LM IDLMPR0103010021
Common Name22:3(5Z,9Z,19Z)(13Me,17Me,21Me)
Systematic Name13,17,21-trimethyl-5Z,9Z,19Z-docosatrienoic acid
Synonyms-
Exact Mass
376.3341 (neutral)    Calculate m/z:
FormulaC25H44O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acyclic farnesane sesquiterpenoids [PR010301]
PubChem CID52929815
InChIKeyLHDXYOPBJYRNES-TZPWFZHASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H44O2/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/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/b9-7-,10-8-,16-14-
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SMILES
C(CCC/C=C\CC/C=C\CCC(C)CCCC(C)C/C=C\C(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 Bonds17
 van der Waals
Molecular Volume
448.08Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.96Molar
Refractivity
119.01