Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000104
Common Name14-HpODE
Systematic Name14-hydroperoxy-9,12-octadecadienoic acid
Synonyms-
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:2;O2
PubChem CID5282860
InChIKeyUNIRNFOYQCHZDZ-QWPOMPHKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O4/c1-2-3-14-17(22-21)15-12-10-8-6-4-5-7-9-11-13-16-18(19)20/h6,8,12,15,17,21H,2-5,7,9-11,13-14,16H2,1H3,(H,19,20)/b8-6+,15-12+
Click to highlight InChI
SMILES
C(/C/C=C/C(OO)CCCC)=C\CCCCCCCC(=O)O
Click to highlight SMILES
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