PCIDB

KNApSAcK Metabolite C00000131

Metabolite

KNApSAcK Entry

id C00000131
Name 5-Methoxyglucobrassicin / 5-Methyoxy-3-indolylmethylglucosinolate
CAS RN 87593-00-8
Standard InChI InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12?,14-,15+,16?,17+/m1/s1
Standard InChI (Main Layer) InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(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

CTD

By CAS RN