PCIDB

KNApSAcK Metabolite C00006853

Metabolite

KNApSAcK Entry

id C00006853
Name Cyanidin 3-(6''-ferulyl-2'''-sinapylsophoroside)-5-glucoside
CAS RN 117894-46-9 / 124088-76-2 / 110202-92-1
Standard InChI InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1/t36?,37?,38?,42-,43-,44-,45+,46+,47?,48?,50?,51-,52-,53-,54+/m1/s1
Standard InChI (Main Layer) InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 62

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Brassicaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Brassica oleracea 3712 Brassicaceae rosids Viridiplantae