Structure Database (LMSD)
Common Name
20-COOH-10,11-dihydro-LTB4
Systematic Name
(5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienedioic acid
Synonyms
LM ID
LMFA03020059
Formula
Exact Mass
Calculate m/z
368.21989
Sum Composition
Status
Active
3D model of 20-COOH-10,11-dihydro-LTB4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BCZGHMCTSJAJRR-NSBXBVANSA-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/h2,4-6,8,13,17-18,21-22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t17-,18-/m0/s1
SMILES (Click to copy)
O[C@@H](C/C=C\CCCCC(=O)O)CC/C=C/C=C\[C@@H](CCCC(=O)O)O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
394.10
Topological Polar Surface Area
115.06
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.02
Molar Refractivity
101.90
Admin
Created at
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Updated at
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