input word = C00006674

Metabolite InformationStructural formula
Name Cyanidin 3-sophoroside-5-glucoside
Formula C33H41O21
Mw 773.21403338
CAS RN 47888-56-2,16727-02-9
C_ID C00006674 ,
InChIKey LOXRHOFBKUTJEZ-XPIYMGPJNA-O
InChICode InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/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)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)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
PlantaeColchicaceaeColchicum autumnale Ref.
PlantaeConvolvulaceaeIpomoea batatas Ref.
PlantaeConvolvulaceaeIpomoea purpurea Ref.
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeCruciferaeRaphanus sativus Ref.
PlantaeFabaceaePisum sativum Ref.
PlantaeLabiataeAjuga reptans Ref.
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OrganismIpomoea batatas
ReferenceTetrahara,Phytochem.,54,(2000),919