PCIDB

KNApSAcK Metabolite C00031212

Metabolite

KNApSAcK Entry

id C00031212
Name Rotundioside J
CAS RN 925673-66-1
Standard InChI InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)20-73-44-40(66)37(63)34(60)26(77-44)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)36(62)32(58)24(18-55)75-45/h8-9,22-47,55-68H,10-21H2,1-7H3,(H,70,71,72)/t22-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47-,51+,52-,53-,54-/m1/s1
Standard InChI (Main Layer) InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)20-73-44-40(66)37(63)34(60)26(77-44)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)36(62)32(58)24(18-55)75-45/h8-9,22-47,55-68H,10-21H2,1-7H3,(H,70,71,72)

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
Apiaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Bupleurum rotundifolium 90446 Apiaceae asterids Viridiplantae