PCIDB

KNApSAcK Metabolite C00000127

Metabolite

KNApSAcK Entry

id C00000127
Name 4-Hydroxyglucobrassicin / 4-Hydroxy-3-indolylmethylglucosinolate
CAS RN 83327-20-2
Standard InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10?,13-,14+,15?,16+/m1/s1
Standard InChI (Main Layer) InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(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 C08422

CTD

By CAS RN C036021