Structure Database (LMSD)

Common Name
20-dihydroxyleukotriene B4
Systematic Name
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,10,14-tetraenoic acid
Synonyms
LM ID
LMFA03020061
Formula
C20H32O6
Exact Mass
Calculate m/z
368.21989
Sum Composition
FA 20:4;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
ZZSBUQYGAPWEOJ-RMQNAGPKSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1
SMILES (Click to copy)
OC(CCCC/C=C\C[C@@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O)O)O

Other Databases

HMDB ID
HMDB0012635
PubChem CID
53481509

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 394.10
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 3.31
Molar Refractivity 102.91

Admin

Created at
-
Updated at
-