input word = C00057988

Metabolite InformationStructural formula
Name Cyanidin 3-caffeoylsophoroside 5-glucoside
YGM 2
Formula C42H47O24
Mw 935.24572743
CAS RN 185044-12-6
C_ID C00057988
InChIKey OUIUOTNTXCBQGM-GXKMNUNHSA-O
InChICode InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1
SMILES OC1=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]4O[C@H](COC(/C=C/C5=CC(O)=C(O)C=C5)=O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C2C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas var. yamagawamurasaki Ref.
PlantaeCruciferaeRaphanus sativus Ref.
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