PCIDB

KNApSAcK Metabolite C00006784

Metabolite

KNApSAcK Entry

id C00006784
Name Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside)
CAS RN 175737-99-2
Standard InChI InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37?,38?,43+,45-,46-,47+,48?,49?,51?,52-,53-,54+,55-/m1/s1
Standard InChI (Main Layer) InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)

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