RefMet Compound Details

RefMet IDRM0156465
MW structure75083 (View MW Metabolite Database details)
RefMet nameGlycodeoxycholic acid 3-sulfate
Systematic nameN-(3alpha-sulfooxy-12alpha-hydroxy-5beta-cholan-24-oyl)-glycine
SMILESC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)OS(=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass529.270941 (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
FormulaC26H43NO8SView other entries in RefMet with this formula
InChI
InChIKeyQJZCNFGUZPMYAX-BUXLTGKBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID101602538
ChEBI ID133678
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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