input word = C00005999

Metabolite InformationStructural formula
Name Quercetin 3-(6'''-p-coumaryl-gentiobioside)-7-rhamnoside
Formula C42H46O23
Mw 918.24298778
CAS RN 138989-38-5
C_ID C00005999 ,
InChIKey DUPQCRJYJLYZCA-ZCQBIQHPNA-N
InChICode InChI=1S/C42H46O23/c1-15-28(48)32(52)36(56)41(60-15)61-19-11-22(46)27-23(12-19)62-38(17-5-8-20(44)21(45)10-17)39(31(27)51)65-42-37(57)34(54)30(50)25(64-42)14-59-40-35(55)33(53)29(49)24(63-40)13-58-26(47)9-4-16-2-6-18(43)7-3-16/h2-12,15,24-25,28-30,32-37,40-46,48-50,52-57H,13-14H2,1H3/b9-4+/t15-,24-,25+,28-,29+,30+,32-,33-,34+,35-,36-,37-,40+,41-,42-/m0/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]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)COC(=O)/C=C/c1ccc(cc1)O)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
PlantaeResedaceaeOchradenus baccatus Ref.
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