PCIDB

KNApSAcK Metabolite C00041866

Metabolite

KNApSAcK Entry

id C00041866
Name Simonic acid B
CAS RN 151380-53-9
Standard InChI InChI=1S/C46H82O23/c1-7-8-14-17-25(18-15-12-10-9-11-13-16-19-26(47)48)65-46-41(32(54)29(51)22(4)62-46)69-44-36(58)33(55)38(23(5)63-44)66-45-37(59)40(68-43-35(57)31(53)28(50)21(3)61-43)39(24(6)64-45)67-42-34(56)30(52)27(49)20(2)60-42/h20-25,27-46,49-59H,7-19H2,1-6H3,(H,47,48)
Standard InChI (Main Layer) InChI=1S/C46H82O23/c1-7-8-14-17-25(18-15-12-10-9-11-13-16-19-26(47)48)65-46-41(32(54)29(51)22(4)62-46)69-44-36(58)33(55)38(23(5)63-44)66-45-37(59)40(68-43-35(57)31(53)28(50)21(3)61-43)39(24(6)64-45)67-42-34(56)30(52)27(49)20(2)60-42/h20-25,27-46,49-59H,7-19H2,1-6H3,(H,47,48)

Cluster

Phytochemical cluster
KCF-S cluster No. 697

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
Convolvulaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Ipomoea murucoides 1393930 Convolvulaceae asterids Viridiplantae