input word = C00054549

Metabolite InformationStructural formula
Name Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside
Formula C53H57O27+
Mw 1125.30872162
CAS RN 110219-77-7
C_ID C00054549
InChIKey ONNRUPQNEBXWOW-CNNCYWGXSA-O
InChICode InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/p+1/t35-,36-,37-,41-,42-,43-,44+,45+,46+,47-,49-,50-,51-,52-,53+/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=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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