input word = C00006745

Metabolite InformationStructural formula
Name Malvidin 3-rutinoside-5-glucoside
Formula C35H45O21
Mw 801.2453335
CAS RN 68736-45-8
C_ID C00006745 ,
InChIKey JCSRMPOVJLVJEB-GOMDGVDRNA-O
InChICode InChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11-,20+,21+,22-,24+,25+,26-,27-,28-,29-,30-,31+,33+,34+,35+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)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)c1cc(c(c(c1)OC)O)OC)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeDumasia truncata Ref.
PlantaeFabaceaeVicia villosa Ref.
PlantaeGesneriaceaeSaintpaulia ionantha Ref.
PlantaeGesneriaceaeStreptocarpus dunnii Ref.
PlantaeOleaceaeLigustrum amurense Ref.
PlantaeOleaceaeLigustrum sinense Ref.
PlantaeOleaceaeLigustrum vulgare Ref.
PlantaeOxalidaceaeOxalis triangularis Ref.
PlantaeVitaceaeParthenocissus tricuspidata Ref.
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OrganismOxalis triangularis
ReferenceFossen,Phytochem.,66,(2005),1133