input word = C00006892

Metabolite InformationStructural formula
Name Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
Formula C54H55O29
Mw 1167.2829008
CAS RN 176260-02-9
C_ID C00006892 ,
InChIKey OAPIPBIVTBWOOF-VJYCBSRCNA-O
InChICode InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(62)74-19-34-42(66)46(70)49(73)53(81-34)83-51-47(71)44(68)36(20-75-39(63)12-6-23-3-9-26(56)10-4-23)82-54(51)79-33-17-28-31(77-50(33)24-13-29(58)41(65)30(59)14-24)15-27(57)16-32(28)78-52-48(72)45(69)43(67)35(80-52)21-76-40(64)18-37(60)61/h1-17,34-36,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,65)/p+1/t34-,35+,36+,42-,43-,44-,45+,46+,47-,48-,49-,51+,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)/C=C/c1ccc(cc1)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)c1cc(c(c(c1)O)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
PlantaeLabiataeAjuga reptans Ref.
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