input word = C00011082

Metabolite InformationStructural formula
Name Acetylmalonylawobanin
Delphinidin 3-O-[6-O-(p-coumaroyl)-beta-D-glucopyranoside]-5-O-[4-O-acetyl-6-O-malonyl-beta-D-glucopyranoside]
Formula C41H41O23
Mw 901.20386262
CAS RN 250344-52-6
C_ID C00011082 ,
InChIKey DBWMGCIKSXJMRD-NLCBTOOINA-O
InChICode InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28+,33+,34-,35-,36-,37-,39+,40-,41-/m1/s1
SMILES c1(c2c(cc(c1)O)[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)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)OC(=O)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeSalvia uliginosa Ref.
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