Structure database (LMSD)

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LM IDLMFA01031109
Common NameDicranin
Systematic Name9Z,12Z,15Z-octadecatrien-6-ynoic acid
Synonyms(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid; (9Z,12Z,15Z)-octadeca-9,12,
15-trien-6-ynoic acid; Octadeca-6-yn-9,12,15(all Z)-trienoic acid (18:4a)
Exact Mass
274.1933 (neutral)    Calculate m/z:
FormulaC18H26O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
PubChem CID44584408
PlantFA ID10920
InChIKeyUXMMIMGEKFYPFK-PDBXOOCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9
-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
SMILESC(CCCCC#CC/C=C\C/C=C\C/C=C\CC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
321.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.88Molar
Refractivity
85.44