PCIDB

KNApSAcK Metabolite C00006783

Metabolite

KNApSAcK Entry

id C00006783
Name Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-glucoside
CAS RN 175738-02-0
Standard InChI InChI=1S/C53H56O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h4-19,30,37-38,41,43-47,49-54,58,61,63-67H,20-22H2,1-3H3,(H3-,55,56,57,59,60,62)/p+1/t30-,37?,38?,41+,43-,44-,45+,46?,47?,49?,50-,51-,52+,53-/m1/s1
Standard InChI (Main Layer) InChI=1S/C53H56O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h4-19,30,37-38,41,43-47,49-54,58,61,63-67H,20-22H2,1-3H3,(H3-,55,56,57,59,60,62)

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
Matthiola incana 3724 Brassicaceae rosids Viridiplantae