PCIDB

KNApSAcK Metabolite C00011096

Metabolite

KNApSAcK Entry

id C00011096
Name Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside]
CAS RN 190279-21-1
Standard InChI InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)/p+1/t37?,38-,39-,46-,47-,48-,49+,50?,51?,52?,53?,54?,56-,57-,58-/m1/s1
Standard InChI (Main Layer) InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)

Cluster

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

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

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CTD

By CAS RN