Structure Database (LMSD)

Common Name
Taurolithocholate sulfate
Systematic Name
N-(3α-hydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
LM ID
LMST05020003
Status
Active
Exact Mass
Calculate m/z
563.258663
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HSNPMXROZIQAQD-GBURMNQMSA-N
InChi (Click to copy)
InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@]12[H])[H]

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 524.62
Topological Polar Surface Area 147.07
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 7.61
Molar Refractivity 140.77

Admin

Created at
-
Updated at
1st Apr 2021