LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

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

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