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
Exact Mass
Calculate m/z
445.177041
Status
Active

Main

Classification

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

References

Other Databases

PubChem CID

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

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