PCIDB

KNApSAcK Metabolite C00006647

Metabolite

KNApSAcK Entry

id C00006647
Name Rubrobrassicin / Pelargonidin-3-sophoroside-5-glucoside
CAS RN 75093-88-8
Standard InChI InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1
Standard InChI (Main Layer) InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 5

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

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CTD

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