PCIDB

KNApSAcK Metabolite C00009101

Metabolite

KNApSAcK Entry

id C00009101
Name Kandelin B3
CAS RN 96156-06-8
Standard InChI InChI=1S/C54H44O21/c55-22-13-34(65)40-37(14-22)72-50(20-3-7-27(58)32(63)11-20)47(70)42(40)44-46(69)45-43(41-35(66)17-29(60)24-15-36(67)49(74-52(24)41)19-2-6-26(57)31(62)10-19)48(71)51(21-4-8-28(59)33(64)12-21)75-54(45)39-23(16-38(68)73-53(39)44)18-1-5-25(56)30(61)9-18/h1-14,17,23,36,42-43,47-51,55-67,69-71H,15-16H2/t23-,36+,42-,43-,47-,48+,49+,50+,51+/m0/s1
Standard InChI (Main Layer) InChI=1S/C54H44O21/c55-22-13-34(65)40-37(14-22)72-50(20-3-7-27(58)32(63)11-20)47(70)42(40)44-46(69)45-43(41-35(66)17-29(60)24-15-36(67)49(74-52(24)41)19-2-6-26(57)31(62)10-19)48(71)51(21-4-8-28(59)33(64)12-21)75-54(45)39-23(16-38(68)73-53(39)44)18-1-5-25(56)30(61)9-18/h1-14,17,23,36,42-43,47-51,55-67,69-71H,15-16H2

Cluster

Phytochemical cluster No. 19
KCF-S cluster No. 113

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
Rhizophoraceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Kandelia candel 61147 Rhizophoraceae rosids Viridiplantae