Structure database (LMSD)

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LM IDLMFA03000023
Common Name-
Systematic Name12,17;13,17-Diepoxy-9Z-octadecenoic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
AbbrevFA 18:3;O2
PubChem CID101070487
InChIKeyQTQVTFPENXCJKW-VURMDHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-18-14-10-12-16(22-18)15(21-18)11-8-6-4-2-3-5-7-9-13-17(19)20/h6,8,15-16H,2-5,7,9-14H2,1H3,(H,19,20)/b8-6-
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SMILES
C(CCCCCCC/C=C\CC1C2OC(C)(O1)CCC2)(=O)O
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StatusActive
ReferencesBiotransformation of linoleic acid by Clavibacter sp. ALA2: heterocyclic and heterobicyclic fatty acids.
Lipids, 2000
DOI: 10.1007/s11745-000-0618-7
PMID: 11104009
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
325.12Topological Polar
Surface Area
59.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.29Molar
Refractivity
87.25