input word = C00057412

Metabolite InformationStructural formula
Name Quercetin 3-(2-galloylglucoside) 4'-vinylpropanoate
Formula C33H30O18
Mw 714.14321416
CAS RN 499242-91-0
C_ID C00057412
InChIKey LSYBVPQFNGPDOC-FJFXARNCSA-N
InChICode InChI=1S/C33H30O18/c1-2-23(40)47-6-5-46-20-4-3-13(7-16(20)36)29-30(27(43)24-17(37)10-15(35)11-21(24)48-29)51-33-31(28(44)26(42)22(12-34)49-33)50-32(45)14-8-18(38)25(41)19(39)9-14/h3-11,22,26,28,31,33-39,41-42,44H,2,12H2,1H3/b6-5+/t22-,26-,28+,31-,33+/m1/s1
SMILES O=C(CC)O/C=C/OC1=C(O)C=C(C(OC2=C3C(O)=CC(O)=C2)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C5=CC(O)=C(O)C(O)=C5)=O)C3=O)C=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrtaceaePsidium guajava Ref.
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