input word = C00057989

Metabolite InformationStructural formula
Name Cyanidin 3-(caffeoylferuloylsophoroside) 5-glucoside
YGM 3
Formula C52H55O27
Mw 1111.29307156
CAS RN 185044-13-7
C_ID C00057989
InChIKey CSWCMIODPBATKN-NELIWPSSSA-O
InChICode InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/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](COC(/C=C/C7=CC=C(O)C(OC)=C7)=O)[C@@H](O)[C@H](O)[C@H]6O)C=C2C(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
PlantaeCruciferaeRaphanus sativus Ref.
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