Structure database (LMSD)

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LM IDLMFA02000305
Common Name15R,16S-epoxy-9Z,12E-octadienoic acid
Systematic Name15R,16S-epoxy-9Z,12E-octadienoic acid
Synonyms9,12-Tetradecadienoic acid, 14-[(2S,3R)-3-ethyl-2-oxiranyl]-, (9Z,12E)-
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]
AbbrevFA 18:3;O
PubChem CID131839807
PlantFA ID10525
InChIKeyHKSDVVJONLXYKL-HGPZTKBUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10+/t16-,17+/m1/s1
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SMILES
C([C@H]1O[C@H]1C/C=C/C/C=C\CCCCCCCC(O)=O)C
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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