PCIDB

KNApSAcK Metabolite C00045108

Metabolite

KNApSAcK Entry

id C00045108
Name Theograndin II / (+)-Theograndin II
CAS RN 637004-63-8
Standard InChI InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1
Standard InChI (Main Layer) InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 2

Link

ChEMBL

By standard InChI CHEMBL466583
By standard InChI Main Layer CHEMBL466583

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Malvaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Theobroma grandiflorum 108881 Malvaceae rosids Viridiplantae