RefMet Compound Details

RefMet IDRM0135967
MW structure37309 (View MW Metabolite Database details)
RefMet name3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
Systematic name[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid
SMILESCOc1cc(ccc1OS(=O)(=O)O)C(CO)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass264.030373 (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
FormulaC9H12O7SView other entries in RefMet with this formula
InChIInChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)
InChIKeyWUFPNASKMLJSND-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassOrganic sulfuric acids
Sub ClassArylsulfates
Pubchem CID4183
ChEBI ID137054
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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