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CHEBI:62724 - 4-hydroxyglucobrassicin(1−)

ChEBI IDCHEBI:62724
ChEBI Name4-hydroxyglucobrassicin(1−)
Stars
ASCII Name4-hydroxyglucobrassicin(1-)
DefinitionAn indolylmethylglucosinolate that is the conjugate base of 4-hydroxyglucobrassicin.
Last Modified28 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC16H19N2O10S2
Net Charge-1
Average Mass463.466
Monoisotopic Mass463.04866
SMILESO=S(=O)([O-])ON=C(Cc1cnc2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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)/p-1/t10-,13-,14+,15-,16+/m1/s1
InChIKeyCSMYCLLHRFFFLG-IRHMCKRBSA-M
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)
4-hydroxyglucobrassicin(1−) (CHEBI:62724) is a indolylmethylglucosinolate (CHEBI:24796)
4-hydroxyglucobrassicin(1−) (CHEBI:62724) is conjugate base of 4-hydroxyglucobrassicin (CHEBI:1865)
Incoming Relation(s)
4-hydroxyglucobrassicin (CHEBI:1865) is conjugate acid of 4-hydroxyglucobrassicin(1−) (CHEBI:62724)
IUPAC Name 
1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
4-hydroxyglucobrassicin anionChEBI
4-hydroxyindol-3-ylmethylglucosinolateChemIDplus
4-hydroxy-3-indolylmethyl-glucosinolateMetaCyc
Manual XrefsDatabases
C08422KEGG COMPOUND
4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATEMetaCyc
C00000127KNApSAcK
Registry NumbersSources
CAS:83327-20-2KEGG COMPOUND