Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000034
Common Name13S-HpODE
Systematic Name13S-hydroperoxy-9Z,11E-octadecadienoic acid
Synonyms13-HpODE
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5280720
KEGG IDC04717
HMDB IDHMDB0003871
SWISSLIPIDS IDSLM:000000936
InChIKeyJDSRHVWSAMTSSN-IRQZEAMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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+/t17-/m0/s1
SMILESC(CCCCCCC/C=C\C=C\[C@@H](OO)CCCCC)(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
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