input word = C00005991

Metabolite InformationStructural formula
Name Quercetin 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside
Formula C42H46O22
Mw 902.24807316
CAS RN 111545-15-4
C_ID C00005991 ,
InChIKey JQZWRFVZKRBLGP-DZTMDVAGNA-N
InChICode InChI=1S/C42H46O22/c1-15-28(48)31(51)34(54)40(58-15)57-14-25-38(63-26(47)10-5-17-3-7-19(43)8-4-17)33(53)36(56)42(62-25)64-39-30(50)27-23(46)12-20(60-41-35(55)32(52)29(49)16(2)59-41)13-24(27)61-37(39)18-6-9-21(44)22(45)11-18/h3-13,15-16,25,28-29,31-36,38,40-46,48-49,51-56H,14H2,1-2H3/b10-5+/t15-,16+,25+,28+,29+,31+,32+,33+,34-,35+,36-,38+,40-,41+,42+/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)O)c1ccc(c(c1)O)O)O)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeCoutoubea spicata Ref.
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