input word = C00014803

Metabolite InformationStructural formula
Name Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside)
Ternatin D3
Formula C54H55O29
Mw 1167.2829008
CAS RN 215378-79-3
C_ID C00014803 ,
InChIKey KKECMUABAZRPGE-UTNKJKGZNA-O
InChICode InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p+1/t34-,35+,36-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/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)CC(=O)O)O)O)O)c1cc(c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)/C=C/c1ccc(cc1)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeClitoria ternatea Ref.
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