PCIDB

KNApSAcK Metabolite C00003482

Metabolite

KNApSAcK Entry

id C00003482
Name Simplexin
CAS RN 1404-62-2
Standard InChI InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1
Standard InChI (Main Layer) InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3

Cluster

Phytochemical cluster No. 41
KCF-S cluster No. 401

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL444290

KEGG

By LinkDB C09185

CTD

By CAS RN C011110