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CHEBI:80545 - indolylmethyl desulfoglucosinolate

ChEBI IDCHEBI:80545
ChEBI Nameindolylmethyl desulfoglucosinolate
Stars
DefinitionA desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(indol-3-yl)ethanethioamide with β-D-glucopyranose.
Last Modified8 December 2021
DownloadsMolfile
FormulaC16H20N2O6S
Net Charge0
Average Mass368.411
Monoisotopic Mass368.10421
SMILESOC[C@H]1O[C@@H](SC(Cc2cnc3ccccc23)=NO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
InChIKeyCWNIQCOMWQROPA-JZYAIQKZSA-N
ChEBI Ontology
Outgoing Relation(s)
indolylmethyl desulfoglucosinolate (CHEBI:80545) is a desulfoglucosinolic acid (CHEBI:136442)
Incoming Relation(s)
(Z)-indolylmethyl desulfoglucosinolate (CHEBI:136527) is a indolylmethyl desulfoglucosinolate (CHEBI:80545)
IUPAC Name 
1-S-[N-hydroxy-2-(1H-indol-3-yl)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
desulfoglucobrassicinChEBI
indol-3-yl-methyl desulfoGSChEBI
Manual XrefsDatabases
C16517KEGG COMPOUND
C00007398KNApSAcK
CPD-1862MetaCyc
Registry NumbersSources
CAS:43110-92-5KNApSAcK