Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03090004
Common NameTroxilin B3
Systematic Name10,11S,12R-trihydroxy-5Z,8Z,14Z-eicosatrienoic acid
Synonyms-
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHepoxilins [FA0309]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDXPR5111
PubChem CID5283210
KEGG IDC14811
HMDB IDHMDB0001965
CHEBI ID35032
SWISSLIPIDS IDSLM:000000989
InChIKeyGOHNIXDAQODZKP-OZPSOFALSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(2
3)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-
,15-12-/t17-,18?,20+/m1/s1
SMILESC(/C(O)[C@@H](O)[C@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
387.95Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.21Molar
Refractivity
101.84