Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000112
Common Name13S-HpOTrE(γ)
Systematic Name13S-hydroperoxy-6Z,9Z,11E-octadecatrienoic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:3;O2
PubChem CID5282870
CAYMAN ID45210
InChIKeyLYFGXCQTRBQQMX-YSHIPJNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+
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SMILES
C(=C/C/C=C\C=C\C(OO)CCCCC)/CCCCC(=O)O
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.59Molar
Refractivity
90.16