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CHEBI:29028 - glucobrassicin

Default Structure
ChEBI IDCHEBI:29028
ChEBI Nameglucobrassicin
Stars
DefinitionAn 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.
Secondary ChEBI IDsCHEBI:5398, CHEBI:24815, CHEBI:60794
Last Modified4 August 2014
Submitterhdrabkin
DownloadsMolfile
FormulaC16H20N2O9S2
Net Charge0
Average Mass448.475
Monoisotopic Mass448.06102
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)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyDNDNWOWHUWNBCK-JZYAIQKZSA-N
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 (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 Relation(s)
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  Source
3-IMGChemIDplus
3-Indolylmethyl glucosinolateChemIDplus
3-IndolylmethylglucosinolateChemIDplus
GlucobrassicinKEGG COMPOUND
indol-3-ylmethylglucosinolateChEBI
Indolylmethyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C00000125KNApSAcK
C05837KEGG COMPOUND
CPD-1863MetaCyc
GlucobrassicinWikipedia
HMDB0030243HMDB
Registry NumbersSources
Reaxys:504069Reaxys
CAS:4356-52-9ChemIDplus
CAS:4356-52-9KEGG COMPOUND
Citations