PCIDB

KNApSAcK Metabolite C00045107

Metabolite

KNApSAcK Entry

id C00045107
Name Theograndin I / (+)-Theograndin I
CAS RN 637004-62-7
Standard InChI InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1
Standard InChI (Main Layer) InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)

Cluster

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

Link

ChEMBL

By standard InChI CHEMBL460972
By standard InChI Main Layer CHEMBL460972

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