input word = C00054620

Metabolite InformationStructural formula
Name Chafuroside B
Formula C21H18O9
Mw 414.09508217
CAS RN 866737-00-0
C_ID C00054620
InChIKey PCWAOEHIAAYHJX-WTLMAMESSA-N
InChICode InChI=1S/C21H18O9/c22-7-14-17(26)18(27)21-20(30-14)16-13(29-21)6-11(25)15-10(24)5-12(28-19(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-18,20-23,25-27H,7H2/t14-,17-,18+,20+,21+/m1/s1
SMILES OC(C1=C2OC(C3=CC=C(O)C=C3)=CC1=O)=CC4=C2[C@@]5([H])[C@](O4)([H])[C@@H](O)[C@H](O)[C@@H](CO)O5
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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OrganismCamellia sinensis
ReferenceIshida, H. et al., J. Agric. Food Chem., 2009, 57, 6779-6786 (Chafuroside B)