RefMet Compound Details

MW structure69456 (View MW Metabolite Database details)
RefMet nameTrifolirhizin
Systematic name(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILESOC[C@@H]1O[C@H](Oc2cc3OCC4C(Oc5cc6OCOc6cc54)c3cc2)[C@@H](O)[C@H](O)[C@H]1O
Exact mass446.121300 (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
FormulaC22H22O10View other entries in RefMet with this formula
InChIInChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12?,17-,18-,19+,20-,21?,22-/m1/s1
InChIKeyVGSYCWGXBYZLLE-NMUVQDPCSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassFlavonoids
Sub ClassPterocarpans
Pubchem CID5319151
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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