PCIDB

KNApSAcK Metabolite C00000128

Metabolite

KNApSAcK Entry

id C00000128
Name 4-Methoxyglucobrassicin / 4-Methoxy-3-indolylmethylglucosinolate
CAS RN 83327-21-3
Standard InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11?,14-,15+,16?,17+/m1/s1
Standard InChI (Main Layer) InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)

Cluster

Phytochemical cluster No. 77
KCF-S cluster No. 158

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB C08423

CTD

By CAS RN C036025