RefMet Compound Details

MW structure37364 (View MW Metabolite Database details)
RefMet nameIndoxyl sulfate
Systematic name1H-indol-3-yloxidanesulfonic acid
SMILESO=S(=O)(O)Oc1c[nH]c2ccccc12   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass213.009581 (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
FormulaC8H7NO4SView other entries in RefMet with this formula
InChIKeyBXFFHSIDQOFMLE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassTryptophan alkaloids
Sub ClassSimple indole alkaloids
Pubchem CID10258
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)