Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03060051
Common Name15-Oxo-ETE
Systematic Name15-oxo-5Z,8Z,11Z,13E-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 IDDFA8158
PubChem CID5280701
KEGG IDC04577
HMDB IDHMDB0010210
CHEBI ID15559
SWISSLIPIDS IDSLM:000500470
CAYMAN ID34730
InChIKeyYGJTUEISKATQSM-USWFWKISSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h
4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
SMILESC(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O
MS SpectraView MoNA MS spectra     
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