PCIDB

KNApSAcK Metabolite C00010581

Metabolite

KNApSAcK Entry

id C00010581
Name Isovaltrate
CAS RN 31078-10-1
Standard InChI InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
Standard InChI (Main Layer) InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3

Cluster

Phytochemical cluster No. 36
KCF-S cluster No. 433

Link

ChEMBL

By standard InChI CHEMBL249657
By standard InChI Main Layer CHEMBL249657

KEGG

By LinkDB C16809

CTD

By CAS RN