input word = C00036981

Metabolite InformationStructural formula
Name Cyanidin 3-O-sophoroside-5-O-glucoside
Formula C33H41N21
Mw 731.38538046
CAS RN 47888-56-2
C_ID C00036981 ,
InChIKey LOXRHOFBKUTJEZ-OKZZFBLQNA-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]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)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) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas L. Ref.
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeFabaceaePisum sativum Ref.
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