RefMet Compound Details

Created with Raphaƫl 2.1.0OHOHHHHHOHHOSOOOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135846
RefMet nameChenodeoxycholic acid 3-sulfate
Systematic name3alpha-sulfooxy-7alpha-hydroxy-5beta-cholan-24-oic acid
SynonymsPubChem Synonyms
Sum CompositionST 24:1;O4;S View other entries in RefMet with this sum composition
Exact mass472.249477 (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
FormulaC24H40O7SView other entries in RefMet with this formula
Molecular descriptors
Molfile36965 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,2
5H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyWHMOBEGYTDWMIG-BSWAIDMHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)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 Chenodeoxycholic acid 3-sulfate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Chenodeoxycholic acid 3-sulfate
External Links
Pubchem CID21252312
LIPID MAPSLMST05020024
ChEBI ID89060
HMDB IDHMDB0002586
Chemspider ID13628372
Spectral data for Chenodeoxycholic 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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