Structure database (LMSD)

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LM IDLMFA02000117
Common Name9-HpOME
Systematic Name9-hydroperoxy-10E-octadecenoic acid
Synonyms-
Exact Mass
314.2457 (neutral)    Calculate m/z:
FormulaC18H34O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:1;O2
PubChem CID13926388
CHEBI ID85587
SWISSLIPIDS IDSLM:000501345
InChIKeyDIKRZYGTMAMIKZ-SDNWHVSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+
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SMILES
C(CCCCCCCC(OO)/C=C/CCCCCCC)(=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 Bonds16
 van der Waals
Molecular Volume
349.84Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.03Molar
Refractivity
90.35