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CHEBI:1865 - 4-hydroxyglucobrassicin

ChEBI IDCHEBI:1865
ChEBI Name4-hydroxyglucobrassicin
Stars
DefinitionAn indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring.
Last Modified23 July 2014
DownloadsMolfile
FormulaC16H20N2O10S2
Net Charge0
Average Mass464.474
Monoisotopic Mass464.05594
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)/t10-,13-,14+,15-,16+/m1/s1
InChIKeyCSMYCLLHRFFFLG-IRHMCKRBSA-N
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 (CHEBI:1865) has functional parent glucobrassicin (CHEBI:29028)
4-hydroxyglucobrassicin (CHEBI:1865) is a indolyl carbohydrate (CHEBI:24821)
4-hydroxyglucobrassicin (CHEBI:1865) is a indolylmethylglucosinolic acid (CHEBI:79364)
4-hydroxyglucobrassicin (CHEBI:1865) is conjugate acid of 4-hydroxyglucobrassicin(1−) (CHEBI:62724)
Incoming Relation(s)
4-hydroxyglucobrassicin(1−) (CHEBI:62724) is conjugate base of 4-hydroxyglucobrassicin (CHEBI:1865)
IUPAC Name 
1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
4-HydroxyglucobrassicinKEGG COMPOUND
4-OhimgChEBI
Manual XrefsDatabases
C08422KEGG COMPOUND
4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATEMetaCyc
C00000127KNApSAcK
Registry NumbersSources
Reaxys:8172243Reaxys
CAS:83327-20-2ChemIDplus
Citations