RefMet Compound Details

Created with Raphaƫl 2.1.0ONHOSOHOOHHHHHSOOHO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135843
RefMet nameTaurolithocholic acid 3-sulfate
Alternative nameTaurolithocholic acis sulfate
Systematic nameN-(3alpha-sulfooxy-5beta-cholan-24-oyl)-taurine
SynonymsPubChem Synonyms
Exact mass563.258663 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC26H45NO8S2View other entries in RefMet with this formula
Molecular descriptors
Molfile36948 (Download molfile/View MW Metabolite Database details)
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
InChIKeyHSNPMXROZIQAQD-GBURMNQMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Distribution of Taurolithocholic acid 3-sulfate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Taurolithocholic acid 3-sulfate
External Links
Pubchem CID440071
LIPID MAPSLMST05020003
ChEBI ID17864
KEGG IDC03642
HMDB IDHMDB0002580
Chemspider ID389078
MetaCyc IDTAUROLITHOCHOLATE-SULFATE
Spectral data for Taurolithocholic acid 3-sulfate standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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