Structure database (LMSD)

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LM IDLMFA03000025
Common Name-
Systematic Name12,17;13,17-Diepoxy-16-hydroxy-9Z-octadecenoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
AbbrevFA 18:3;O3
PubChem CID101070489
InChIKeyAXRADOFMFPTYAS-VURMDHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O5/c1-18-16(19)13-12-15(23-18)14(22-18)10-8-6-4-2-3-5-7-9-11-17(20)21/h6,8,14-16,19H,2-5,7,9-13H2,1H3,(H,20,21)/b8-6-
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SMILES
C(CCCCCCC/C=C\CC1C2OC(C)(O1)C(O)CC2)(=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 Atoms23Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
333.91Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.55Molar
Refractivity
89.15