Structure database (LMSD)

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LM IDLMFA02000081
Common Name11-HpOME(9Z)
Systematic Name11-hydroperoxy9Z-octadecenoic acid
Synonyms11-HpOME
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 CID56935857
InChIKeyWWEFPLFGKQOHPE-QINSGFPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H34O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12-
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SMILES
C(CCCCCCC/C=C\C(OO)CCCCCCC)(=O)O
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StatusActive
ReferencesStereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases
Ernst H. Oliw, Anneli Wennman, Inga Hoffmann, Ulrike Garscha, Mats Hamberg, and Fredrik Jerneren
J. Lipid Res. 2011 52:(11) 1995-2004
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