Structure database (LMSD)

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LM IDLMST05020003
Common NameTaurolithocholate sulfate
Systematic NameN-(3α-hydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms-
Exact Mass
563.2587 (neutral)    Calculate m/z:
FormulaC26H45NO8S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID440071
KEGG IDC03642
HMDB IDHMDB0002580
CHEBI ID17864
InChIKeyHSNPMXROZIQAQD-GBURMNQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[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]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
524.62Topological Polar
Surface Area
147.07Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP7.61Molar
Refractivity
140.77