input word = C00056849

Metabolite InformationStructural formula
Name Quercetin 3'-glucoside 3-rutinoside
Formula C33H40O21
Mw 772.20620834
CAS RN 1109277-92-0
C_ID C00056849
InChIKey YCZXOEIJGOVJPI-YQJBXTIASA-N
InChICode InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-12(36)14(4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
SMILES OC1=C2C(OC(C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=C3)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)O5)C2=O)=CC(O)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeFagopyrum tataricum Ref.
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