Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03070007
Common Name12R-HEPE
Systematic Name12R-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid
Synonyms-
Exact Mass
318.2195 (neutral)    Calculate m/z:
FormulaC20H30O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDDFA8124
PubChem CID5283190
HMDB IDHMDB10202
CAYMAN ID32545
InChIKeyMCRJLMXYVFDXLS-IHWYZUJNSA-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
3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-1
0-,17-14+/t19-/m1/s1
SMILESC(/C/C=C\CCCC(=O)O)=C/C=C/[C@H](O)C/C=C\C/C=C\CC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
365.09Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.25Molar
Refractivity
97.85