input word = C00006070

Metabolite InformationStructural formula
Name Quercetin 3-glucuronide-3'-sulfate
Formula C21H18O16S
Mw 558.03155526
CAS RN
C_ID C00006070 ,
InChIKey BHFKPZSIVFOJEX-NTEJZTTHNA-N
InChICode InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,16-,19+,21-/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)c1ccc(c(c1)OS(=O)(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHypericaceaeHypericum elodes Ref.
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