PCIDB

KNApSAcK Metabolite C00001593

Metabolite

KNApSAcK Entry

id C00001593
Name Isobetanin
CAS RN 15121-53-6
Standard InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17?,18-,19+,20?,24-/m1/s1
Standard InChI (Main Layer) InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

Cluster

Phytochemical cluster No. 71
KCF-S cluster No. 763

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL1172614

KEGG

By LinkDB C08551

CTD

By CAS RN