input word = C00006786

Metabolite InformationStructural formula
Name Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)
Formula C56H59O29
Mw 1195.31420093
CAS RN 175737-98-1
C_ID C00006786 ,
InChIKey WSKHOVJTNDIIIP-DMOIHLCHNA-O
InChICode InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39+,44-,46+,47+,48-,49-,50+,52-,53+,54+,55-,56+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)c1ccc(cc1)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
PlantaeCruciferaeMatthiola incana Ref.
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