input word = C00006045

Metabolite InformationStructural formula
Name Myricetin 3-(4''-p-coumarylrobinobioside)-7-rhamnoside
Formula C42H46O23
Mw 918.24298778
CAS RN 107742-05-2
C_ID C00006045 ,
InChIKey OJYIDSAXQMMRDK-AOPXVJPTNA-N
InChICode InChI=1S/C42H46O23/c1-14-27(48)31(52)34(55)40(59-14)58-13-24-38(64-25(47)8-5-16-3-6-18(43)7-4-16)33(54)36(57)42(63-24)65-39-30(51)26-20(44)11-19(61-41-35(56)32(53)28(49)15(2)60-41)12-23(26)62-37(39)17-9-21(45)29(50)22(46)10-17/h3-12,14-15,24,27-28,31-36,38,40-46,48-50,52-57H,13H2,1-2H3/b8-5+/t14-,15+,24+,27+,28+,31+,32+,33-,34+,35-,36+,38+,40-,41+,42+/m1/s1
SMILES CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)cc(O)c4c3=O)C(O)C(O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)C(O)[C@@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeEustoma grandiflorum Ref.
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