Structure database (LMSD)

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LM IDLMFA02000321
Common Name12R,13S-epoxy-6E,9Z-octadecadienoic acid
Systematic Name12R,13S-epoxy-6E,9Z-octadecadienoic acid
Synonyms12(R),13(S)-12(13)-epoxy-6E,9Z-octadecadienoic acid; (6E,9Z)-11-((2R,3S)-3-
pentyloxiran-2-yl)undeca-6,9-dienoic acid; 12,13-Epoxy-E,Z-6,9-octadecadienoic
acid
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID131839812
PlantFA ID10448
InChIKeyTVHXKPMFCYEQTM-DZDYOVOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5
,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4+,11-8-/t16-,17+/m0/s1
SMILESC(O)(=O)CCCC/C=C/C/C=C\C[C@H]1O[C@H]1CCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.44Molar
Refractivity
87.44