PCIDB

KNApSAcK Metabolite C00034783

Metabolite

KNApSAcK Entry

id C00034783
Name Aesculioside Ib / (-)-Aesculioside Ib
CAS RN 886840-34-2
Standard InChI InChI=1S/C47H76O22/c1-42(2)13-19-18-7-8-23-43(3)11-10-24(44(4,16-50)22(43)9-12-45(23,5)46(18,6)35(59)37(61)47(19,17-51)36(60)34(42)58)66-41-33(69-40-29(56)27(54)25(52)20(14-48)64-40)31(30(57)32(68-41)38(62)63)67-39-28(55)26(53)21(15-49)65-39/h7,19-37,39-41,48-61H,8-17H2,1-6H3,(H,62,63)/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,39-,40-,41+,43-,44+,45+,46-,47+/m0/s1
Standard InChI (Main Layer) InChI=1S/C47H76O22/c1-42(2)13-19-18-7-8-23-43(3)11-10-24(44(4,16-50)22(43)9-12-45(23,5)46(18,6)35(59)37(61)47(19,17-51)36(60)34(42)58)66-41-33(69-40-29(56)27(54)25(52)20(14-48)64-40)31(30(57)32(68-41)38(62)63)67-39-28(55)26(53)21(15-49)65-39/h7,19-37,39-41,48-61H,8-17H2,1-6H3,(H,62,63)

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 9

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL1095021

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Hippocastanaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Aesculus pavia 43872 Hippocastanaceae rosids Viridiplantae