RefMet Compound Details

RefMet IDRM0052894
MW structure63645 (View MW Metabolite Database details)
RefMet name3,4-Methylenedioxymandelic acid
Systematic name1,3-benzodioxol-5-yl(hydroxy)acetic acid
SMILESc1cc2c(cc1C(C(=O)O)O)OCO2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass196.037173 (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
FormulaC9H8O5View other entries in RefMet with this formula
InChIInChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKeyCLUJFRCEPFNVHW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassBenzodioxoles
Sub ClassBenzodioxoles
Pubchem CID119618
ChEBI ID65054
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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