input word = C00004963

Metabolite InformationStructural formula
Name Quercetin 3,7,4'-tri-O-sulfate
Formula C15H10O16S3
Mw 541.91309647
CAS RN 71368-05-3
C_ID C00004963 ,
InChIKey OHGDJKUWKHBWFH-UHFFFAOYSA-N
InChICode InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
SMILES c1(cc(c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)OS(=O)(=O)O)O)OS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeFlaveria bidentis Ref.
PlantaeAsteraceaeIphiona scabra Ref.
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