PCIDB

KNApSAcK Metabolite C00006912

Metabolite

KNApSAcK Entry

id C00006912
Name Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside
CAS RN 144940-57-8 / 144993-57-7
Standard InChI 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
Standard InChI (Main Layer) 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)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 7

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

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CTD

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