PCIDB

KNApSAcK Metabolite C00005993

Metabolite

KNApSAcK Entry

id C00005993
Name Quercetin 3-(2'''-caffeylsambubioside)-7-glucoside
CAS RN 162556-34-5
Standard InChI InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,37-49,51-53,55-57H,11-13H2/b6-2+/t22-,24+,25?,28?,29-,30-,32?,33+,34?,37?,38?,39-,40+,41+/m1/s1
Standard InChI (Main Layer) InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,37-49,51-53,55-57H,11-13H2

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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