input word = C00004964

Metabolite InformationStructural formula
Name Quercetin 3-acetate 7,3',4'-tri-O-sulfate
Formula C17H12O17S3
Mw 583.92366115
CAS RN 60534-79-4
C_ID C00004964 ,
InChIKey LCINYMHJQYBADK-UHFFFAOYSA-N
InChICode InChI=1S/C17H12O17S3/c1-7(18)30-17-15(20)14-10(19)5-9(32-35(21,22)23)6-13(14)31-16(17)8-2-3-11(33-36(24,25)26)12(4-8)34-37(27,28)29/h2-6,19H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
SMILES CC(=O)Oc1c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c2c1=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeFlaveria bidentis Ref.
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