input word = C00006912

Metabolite InformationStructural formula
Name Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside
Formula C44H45O25
Mw 973.22499199
CAS RN 144940-57-8,144993-57-7
C_ID C00006912 ,
InChIKey WLRHEJRFVKWTOH-UCYWKYEKNA-O
InChICode InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36+,37+,38-,39-,40-,42+,43-,44-/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)c1cc(c(c(c1)OC)O)OC)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeHyssopus officinalis Ref.
PlantaeLabiataeLavandula stoechas Ref.
PlantaeLabiataeSalvia spp. Ref.
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