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CHEBI:79365 - sulfoglucobrassicin(1−)

ChEBI IDCHEBI:79365
ChEBI Namesulfoglucobrassicin(1−)
Stars
ASCII Namesulfoglucobrassicin(1-)
DefinitionA indolylmethylglucosinolate that is the conjugate base of sulfoglucobrassicin.
Last Modified23 July 2014
Submitternamrata
DownloadsMolfile
FormulaC16H19N2O12S3
Net Charge-1
Average Mass527.531
Monoisotopic Mass527.01056
SMILESO=S(=O)([O-])ON=C(Cc1cn(S(=O)(=O)O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/t11-,13-,14+,15-,16+/m1/s1
InChIKeyJZFQZINWXSEVSO-JZYAIQKZSA-M
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)
sulfoglucobrassicin(1−) (CHEBI:79365) is a indolylmethylglucosinolate (CHEBI:24796)
sulfoglucobrassicin(1−) (CHEBI:79365) is conjugate base of sulfoglucobrassicin (CHEBI:27842)
Incoming Relation(s)
sulfoglucobrassicin (CHEBI:27842) is conjugate acid of sulfoglucobrassicin(1−) (CHEBI:79365)
IUPAC Name 
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose