Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03060050
Common Name8S,15S-DiHETE
Systematic Name8S,15S-dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid
Synonyms-
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDDFA8105
PubChem CID5283183
HMDB IDHMDB10219
CAYMAN ID35370
InChIKeyNNPWRKSGORGTIM-HCCKYKKOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)2
4/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,1
4-9+,15-10+/t18-,19+/m0/s1
SMILESC(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
376.52Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.73Molar
Refractivity
99.84