Structure database (LMSD)

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LM IDLMFA03020050
Common Name12-Oxo-20-trihydroxy-leukotriene B4
Systematic Name(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic
acid
Synonyms-
Exact Mass
382.1992 (neutral)    Calculate m/z:
FormulaC20H30O7
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
PubChem CID53481460
HMDB IDHMDB0012553
InChIKeyQVZXILIWUPKGPA-CWJNPFRJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-1
5-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-
7+,13-8-/t18-/m0/s1
SMILESO[C@@H](/C=C\C=C\C=C\C(C/C=C\CCCCC(O)(O)O)=O)CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
400.25Topological Polar
Surface Area
135.29Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP2.55Molar
Refractivity
102.56