Structure database (LMSD)

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LM IDLMFA02000281
Common Name12,13S-EpODE
Systematic Name12,13S-epoxy-9Z,11-octadecadienoic acid
Synonyms(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic 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]
AbbrevFA 18:3;O
PubChem CID16061040
KEGG IDC04594
CHEBI ID15654
InChIKeyZFVKKBAQVWQQHP-ALADIWIOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1
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SMILES
OC(=O)CCCCCCC/C=C\C=C1O[C@H]1CCCCC
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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
 logP5.51Molar
Refractivity
86.70