PCIDB

KNApSAcK Metabolite C00006789

Metabolite

KNApSAcK Entry

id C00006789
Name Pelargonidin 3-(4'''-p-coumarylrutinoside)-5-glucoside
CAS RN 202335-29-3
Standard InChI InChI=1S/C42H46O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h2-14,17,27-28,30-38,40-43,48-55H,15-16H2,1H3,(H2-,44,45,46,47)/p+1/t17?,27?,28?,30-,31-,32+,33?,34-,35?,36?,37?,38+,40-,41-,42-/m1/s1
Standard InChI (Main Layer) InChI=1S/C42H46O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h2-14,17,27-28,30-38,40-43,48-55H,15-16H2,1H3,(H2-,44,45,46,47)

Cluster

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

Link

ChEMBL

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By standard InChI Main Layer

KEGG

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CTD

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