input word = C00013892

Metabolite InformationStructural formula
Name Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside
2-[4-(beta-D-Glucopyranosyloxy)-3-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-3-[[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
Formula C55H60O30
Mw 1200.31694058
CAS RN 352639-77-1
C_ID C00013892 ,
InChIKey MSTNHYRQLRIDJE-MTIYNKORNA-N
InChICode InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)62)5-9-36(60)77-20-35-43(66)46(69)49(72)54(83-35)80-27-15-23(7-8-26(27)79-53-48(71)45(68)41(64)33(18-56)81-53)50-51(44(67)38-25(59)16-24(58)17-28(38)78-50)85-55-52(47(70)42(65)34(19-57)82-55)84-37(61)10-6-22-13-31(75-3)40(63)32(14-22)76-4/h5-17,33-35,41-43,45-49,52-59,62-66,68-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45-,46+,47+,48+,49-,52-,53-,54-,55+/m1/s1
SMILES c1c(cc(c(c1)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)O)O)c1oc2c(c(=O)c1O[C@H]1[C@H](OC(=O)/C=C/c3cc(c(c(c3)OC)O)OC)[C@H]([C@@H]([C@H](O1)CO)O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeEruca sativa Ref.
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OrganismEruca sativa
ReferenceWeckerle,Phytochem.,57,(2001),547