Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03060088
Common Name12-HETE
Systematic Name12-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID13786989
HMDB IDHMDB06111
CHEBI ID84447
SWISSLIPIDS IDSLM:000501200
CAYMAN ID34550
InChIKeyZNHVWPKMFKADKW-VXBMJZGYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
Click to highlight InChI
SMILES
C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume		367.73Topological Polar
Surface Area		57.53Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		3
 logP5.47Molar
Refractivity		97.94