PCIDB

KNApSAcK Metabolite C00011085

Metabolite

KNApSAcK Entry

id C00011085
Name Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside]
CAS RN
Standard InChI InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)/p+1/b13-5+,14-6+/t45?,46?,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62?,63?,64?,65?,66?,67?,68?,69?,71-,72-,73-,74-,75-/m1/s1
Standard InChI (Main Layer) InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 839

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
Liliopsida 1

Family

family name count
Orchidaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Bletilla striata 78707 Orchidaceae Liliopsida Viridiplantae