input word = C00006732

Metabolite InformationStructural formula
Name Petunidin 3-rutinoside-5-glucoside
Formula C34H43O21
Mw 787.22968344
CAS RN 40508-95-0
C_ID C00006732 ,
InChIKey MPTHMSBOMBFQPY-LSKXOBKSNA-O
InChICode InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19-,20-,21+,23-,24-,25+,26+,27-,28-,29+,30-,32-,33-,34-/m1/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)O)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
PlantaeBerberidaceaeBerberis buxifolia Ref.
PlantaeFabaceaeVicia villosa Ref.
PlantaeSolanaceaePetunia reitzii Ref.
PlantaeSolanaceaePetunia x hybrida Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
PlantaeSolanaceaeSolanum nigrum L. var. guineense Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
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