input word = C00005998

Metabolite InformationStructural formula
Name Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside
Formula C40H44O22
Mw 876.23242309
CAS RN 88064-46-4
C_ID C00005998 ,
InChIKey AZUURFWEIQDHCN-ZLIZQEHBNA-N
InChICode InChI=1S/C40H44O22/c1-14-25(46)29(50)31(52)38(55-14)56-17-10-20(45)24-21(11-17)57-33(16-7-8-18(43)19(44)9-16)35(28(24)49)61-40-36(30(51)26(47)22(12-41)59-40)62-39-32(53)34(27(48)23(13-42)58-39)60-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-32,34,36,38-48,50-53H,12-13H2,1H3/t14-,22+,23-,25-,26+,27+,29-,30-,31-,32+,34-,36+,38+,39-,40-/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)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)OC(=O)c1ccccc1)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
PlantaeRanunculaceaeDelphinium carolinianum Ref.
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