PCIDB

KNApSAcK Metabolite C00028166

Metabolite

KNApSAcK Entry

id C00028166
Name Deoxyaconitine / 3-Deoxyaconitine
CAS RN 3175-95-9
Standard InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1
Standard InChI (Main Layer) InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3

Cluster

Phytochemical cluster No. 10
KCF-S cluster No. 138

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL400316 CHEMBL2062827

KEGG

By LinkDB

CTD

By CAS RN C057219