Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03060019
Common Name12-oxo-ETE
Systematic Name12-oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms-
Exact Mass
318.2195 (neutral)    Calculate m/z:
FormulaC20H30O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
LIPIDBANK IDDFA8157
PubChem CID5283162
KEGG IDC14807
HMDB IDHMDB0013633
CHEBI ID34151
SWISSLIPIDS IDSLM:000500468
CAYMAN ID34580
InChIKeyGURBRQGDZZKITB-VXBMJZGYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h
7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
SMILESC(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
365.09Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.40Molar
Refractivity
96.43