Structure database (LMSD)

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LM IDLMFA02000099
Common NameE,E-13-HpODE
Systematic Name9-hydroperoxy-9E,11E-octadecadienoic acid
Synonyms-
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:2;O2
PubChem CID5353275
SWISSLIPIDS IDSLM:000501147
InChIKeyJDSRHVWSAMTSSN-KDFHGORWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7+,15-12+
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SMILES
C(CCCCCCC/C=C/C=C/C(OO)CCCCC)(=O)O
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StatusActive
ReferencesFree Radical Lipid Peroxidation: Mechanisms and Analysis
Huiyong Yin, Libin Xu and Ned A. Porter
Chem. Rev. 2011, 111, 5944-5972
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
347.20Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.81Molar
Refractivity
90.25