input word = C00007570

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside]
Formula C61H67O34
Mw 1343.3513743
CAS RN
C_ID C00007570 ,
InChIKey QRNIDVBVORPNBX-WKPQKTKSNA-O
InChICode InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38+,39+,40+,45-,47-,48-,49+,50+,51+,52+,53+,54-,56+,57+,58-,59+,60-,61+/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)c1cc(c(cc1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)CC(=O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeArabidopsis thaliana Ref.
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