CHEBI:1865 - 4-hydroxyglucobrassicin

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ChEBI Name 4-hydroxyglucobrassicin
ChEBI ID CHEBI:1865
Definition An indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H20N2O10S2
Net Charge 0
Average Mass 464.46948
Monoisotopic Mass 464.05594
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)/t10-,13-,14+,15-,16+/m1/s1
InChIKey CSMYCLLHRFFFLG-IRHMCKRBSA-N
SMILES OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
4-Hydroxyglucobrassicin KEGG COMPOUND
4-Ohimg ChEBI
Manual Xrefs Databases
4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE MetaCyc
C00000127 KNApSAcK
C08422 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
8172243 Beilstein Registry Number Beilstein
8172243 Reaxys Registry Number Reaxys
83327-20-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11397436 PubMed citation Europe PMC
17828429 PubMed citation Europe PMC
Last Modified
23 July 2014