Structure database (LMSD)

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LM IDLMFA01031062
Common Name14,15-Dehydrocrepenynic acid
Systematic Name9Z,14Z-Octadecadien-12-ynoic acid
Synonyms9,14-Octadecadien-12-ynoic acid, (9Z,14Z)-; 9,14-Octadecadien-12-ynoic acid,
(Z,Z)-; Crepenynic acid, 14,15-dehydro-; Dehydrocrepenynic acid
Exact Mass
276.2089 (neutral)    Calculate m/z:
FormulaC18H28O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
PubChem CID14427323
PlantFA ID10113
InChIKeyHJYQCZVMQAYTMN-ACHWKMRWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b5-4-,10-9-
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SMILES
C(CCCCCCC/C=C\CC#C/C=C\CCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
324.34Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.11Molar
Refractivity
85.54