CHEBI:29028 - glucobrassicin

Main ChEBI Ontology Automatic Xrefs
ChEBI Name glucobrassicin
ChEBI ID CHEBI:29028
Definition An indolylmethylglucosinolic acid that is 1-thio-β-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Harold Drabkin
Secondary ChEBI IDs CHEBI:60794, CHEBI:5398, CHEBI:24815
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Formulae C16H20N2O9S2
C16H20N2O9S2
Net Charge 0
Average Mass 448.46800
InChI InChI=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)/t11-,13-,14+,15-,16+/m1/s1
InChIKey DNDNWOWHUWNBCK-JZYAIQKZSA-N
SMILES OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=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 glucobrassicin (CHEBI:29028) is a indolyl carbohydrate (CHEBI:24821)
glucobrassicin (CHEBI:29028) is a indolylmethylglucosinolic acid (CHEBI:79364)
glucobrassicin (CHEBI:29028) is conjugate acid of glucobrassicin(1−) (CHEBI:64962)
Incoming 4-hydroxyglucobrassicin (CHEBI:1865) has functional parent glucobrassicin (CHEBI:29028)
4-methoxyglucobrassicin (CHEBI:1890) has functional parent glucobrassicin (CHEBI:29028)
neoglucobrassicin (CHEBI:27506) has functional parent glucobrassicin (CHEBI:29028)
sulfoglucobrassicin (CHEBI:27842) has functional parent glucobrassicin (CHEBI:29028)
glucobrassicin(1−) (CHEBI:64962) is conjugate base of glucobrassicin (CHEBI:29028)
IUPAC Name
1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
3-IMG ChemIDplus
3-Indolylmethyl glucosinolate ChemIDplus
3-Indolylmethylglucosinolate ChemIDplus
Glucobrassicin KEGG COMPOUND
indol-3-ylmethylglucosinolate ChEBI
Indolylmethyl glucosinolate KEGG COMPOUND
Database Links Databases
C00000125 KNApSAcK
C05837 KEGG COMPOUND
CPD-1863 MetaCyc
Glucobrassicin Wikipedia
HMDB30243 HMDB
View more database links
Registry Numbers Types Sources
4356-52-9 CAS Registry Number ChemIDplus
504069 Beilstein Registry Number Beilstein
504069 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
19567706 PubMed citation CiteXplore
Last Modified
04 August 2014