Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000036
Common Name9R-HODE
Systematic Name9R-hydroxy-10E,12Z-octadecadienoic acid
Synonyms-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:2;O
PubChem CID16061059
KEGG IDC14767
HMDB IDHMDB04670
CHEBI ID78730
PlantFA ID10282
SWISSLIPIDS IDSLM:000000958
CAYMAN ID38405
InChIKeyNPDSHTNEKLQQIJ-WXUVIADPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m0/s1
Click to highlight InChI
SMILES
C(CCCCCCC[C@@H](O)/C=C/C=C\CCCCC)(=O)O
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume		338.41Topological Polar
Surface Area		57.53Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		3
 logP5.14Molar
Refractivity		88.90