input word = C00005488

Metabolite InformationStructural formula
Name Quercetin 3-rutinoside-7,3'-diglucoside
Formula C39H50O26
Mw 934.25903177
CAS RN 75213-00-2
C_ID C00005488 ,
InChIKey OMIUWTZERGHBER-BPOQJHATNA-N
InChICode InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3/t10-,17+,18-,19-,21-,22+,23+,24+,26-,27-,28-,29-,30+,31+,32-,33+,36+,37+,38+,39-/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]1[C@@H]([C@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)c1ccc(c(c1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRosaceaePrunus avium Ref.
PlantaeRosaceaePrunus cerasus Ref.
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