Structure Database (LMSD)

Common Name
12-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
LM ID
LMFA03020050
Formula
C20H30O7
Exact Mass
Calculate m/z
382.199155
Sum Composition
FA 20:5;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
QVZXILIWUPKGPA-CWJNPFRJSA-N
InChi (Click to copy)
InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(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
SMILES (Click to copy)
O[C@@H](/C=C\C=C\C=C\C(C/C=C\CCCCC(O)(O)O)=O)CCCC(=O)O

Other Databases

HMDB ID
HMDB0012553
CHEBI ID
172614
PubChem CID
53481460

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 400.25
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.55
Molar Refractivity 102.56

Admin

Created at
-
Updated at
-