Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020046
Common Name12-oxo-10,11-dihydro-20-COOH-LTB4
Systematic Name(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienedioic acid
Synonyms-
Exact Mass
366.2042 (neutral)    Calculate m/z:
FormulaC20H30O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
PubChem CID53481456
HMDB IDHMDB0012549
InChIKeyRYMSXFPLTLWXCK-VJNSNPJLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-2
0(25)26/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8
-/t18-/m0/s1
SMILESO[C@@H](/C=C\C=C\CCC(C/C=C\CCCCC(=O)O)=O)CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
391.46Topological Polar
Surface Area
111.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.94Molar
Refractivity
100.39