PCIDB

KNApSAcK Metabolite C00034554

Metabolite

KNApSAcK Entry

id C00034554
Name Isotheasaponin B1 / (+)-Isotheasaponin B1
CAS RN 906451-37-4
Standard InChI InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1
Standard InChI (Main Layer) InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 4

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
asterids 1

Family

family name count
Theaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Camellia sinensis var.sinensis 4441 Theaceae asterids Viridiplantae