Structure Database (LMSD)

Common Name
Tauro-18-carboxy-19,20-dinorleukotriene B4
Systematic Name
5S,12R-dihydroxy-18-oxo-18-(2-sulfoethylamino)octadeca-6Z,8E,10E,14Z-tetraenoic acid
Synonyms
  • Tauro-18-carboxy-19,20-dinor-LTB
LM ID
LMFA03020086
Formula
C20H31NO8S
Exact Mass
Calculate m/z
445.177041
Status
Active
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ARKUDHPBKFIRSC-QHEGNWNOSA-N
InChi (Click to copy)
InChI=1S/C20H31NO8S/c22-17(9-4-1-2-5-10-18(23)12-8-14-20(25)26)11-6-3-7-13-19(24)21-15-16-30(27,28)29/h1-6,9-10,17-18,22-23H,7-8,11-16H2,(H,21,24)(H,25,26)(H,27,28,29)/b2-1+,6-3-,9-4+,10-5-/t17-,18+/m0/s1
SMILES (Click to copy)
C(/C=C\CCC(=O)NCCS(O)(=O)=O)[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O

Other Databases

PubChem CID
60060299

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 438.55
Topological Polar Surface Area 161.23
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.76
Molar Refractivity 115.25

Admin

Created at
30th Mar 2023
Updated at
30th Mar 2023