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CHEBI:64962 - glucobrassicin(1−)

ChEBI IDCHEBI:64962
ChEBI Nameglucobrassicin(1−)
Stars
ASCII Nameglucobrassicin(1-)
DefinitionAn indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group.
Last Modified12 April 2017
Submittermwilliams
DownloadsMolfile
FormulaC16H19N2O9S2
Net Charge-1
Average Mass447.467
Monoisotopic Mass447.05375
SMILESO=S(=O)([O-])ON=C(Cc1cnc2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1
InChIKeyDNDNWOWHUWNBCK-JZYAIQKZSA-M
Wikipedia
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
glucobrassicin(1−) (CHEBI:64962) is a indolylmethylglucosinolate (CHEBI:24796)
glucobrassicin(1−) (CHEBI:64962) is conjugate base of glucobrassicin (CHEBI:29028)
Incoming Relation(s)
glucobrassicin (CHEBI:29028) is conjugate acid of glucobrassicin(1−) (CHEBI:64962)
IUPAC Name 
1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
glucobrassicin anionChEBI
UniProt Name  Source
glucobrassicinUniProt
Manual XrefsDatabases
CPD-1863MetaCyc
GlucobrassicinWikipedia
C05837KEGG COMPOUND
Registry NumbersSources
Reaxys:4167525Reaxys