Structure database (LMSD)

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LM IDLMFA02000106
Common Name11-hydroperoxy-12,13-epoxy-9-octadecenoic acid
Systematic Name11-hydroperoxy-12,13-epoxy-9-octadecenoic acid
Synonyms-
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
AbbrevFA 18:2;O3
PubChem CID5282862
InChIKeyLSLYTZURYMOJBX-JLHYYAGUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O5/c1-2-3-9-12-15-18(22-15)16(23-21)13-10-7-5-4-6-8-11-14-17(19)20/h10,13,15-16,18,21H,2-9,11-12,14H2,1H3,(H,19,20)/b13-10+
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SMILES
C(/C(OO)C1OC1CCCCC)=C\CCCCCCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
346.27Topological Polar
Surface Area
79.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.59Molar
Refractivity
90.80