CHEBI:64962 - glucobrassicin(1−)

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ChEBI Name glucobrassicin(1−)
ChEBI ID CHEBI:64962
ChEBI ASCII Name glucobrassicin(1-)
Definition An indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C16H19N2O9S2
Net Charge -1
Average Mass 447.46100
Monoisotopic Mass 447.05375
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)/p-1/t11-,13-,14+,15-,16+/m1/s1
InChIKey DNDNWOWHUWNBCK-JZYAIQKZSA-M
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 glucosinolate )
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ChEBI Ontology
Outgoing glucobrassicin(1−) (CHEBI:64962) is a indolylmethylglucosinolate (CHEBI:24796)
glucobrassicin(1−) (CHEBI:64962) is conjugate base of glucobrassicin (CHEBI:29028)
Incoming glucobrassicin (CHEBI:29028) is conjugate acid of glucobrassicin(1−) (CHEBI:64962)
IUPAC Name
1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
glucobrassicin UniProt
glucobrassicin anion ChEBI
Manual Xrefs Databases
C05837 KEGG COMPOUND
CPD-1863 MetaCyc
Glucobrassicin Wikipedia
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Registry Number Type Source
4167525 Reaxys Registry Number Reaxys
Last Modified
12 April 2017