input word = C00005963

Metabolite InformationStructural formula
Name Quercetin 3-(3'',6''-di-p-coumarylglucoside)
Formula C39H32O16
Mw 756.16903498
CAS RN 72691-78-2
C_ID C00005963 ,
InChIKey RMWPNUYFHAPTBJ-UOPWYLIONA-N
InChICode InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35-,37-,39+/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePinaceaePinus sylvestris Ref.
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