input word = C00054550

Metabolite InformationStructural formula
Name Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside
Formula C54H59O28+
Mw 1155.31928631
CAS RN 110202-92-1
C_ID C00054550
InChIKey YDZFANGJNKDDKY-YYRJZIKASA-O
InChICode InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,42-,43-,44-,45+,46+,47+,48-,50-,51-,52-,53-,54+/m1/s1
SMILES OC1=C(OC)C=C(/C=C/C(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4=CC=C(O)C(OC)=C4)=O)O[C@H]3OC5=CC(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=CC(O)=C7)=C7[O+]=C5C8=CC(O)=C(O)C=C8)=O)C=C1OC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica oleracea Ref.
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