CHEBI:80545 - indolylmethyl desulfoglucosinolate

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ChEBI Name indolylmethyl desulfoglucosinolate
ChEBI ID CHEBI:80545
Definition A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(indol-3-yl)ethanethioamide with β-D-glucopyranose.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H20N2O6S
Net Charge 0
Average Mass 368.407
Monoisotopic Mass 368.10421
InChI InChI=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
InChIKey CWNIQCOMWQROPA-JZYAIQKZSA-N
SMILES [C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
ChEBI Ontology
Outgoing indolylmethyl desulfoglucosinolate (CHEBI:80545) is a desulfoglucosinolic acid (CHEBI:136442)
Incoming (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 Sources
desulfoglucobrassicin ChEBI
indol-3-yl-methyl desulfoGS ChEBI
indolylmethyl-desulfoglucosinolate UniProt
Manual Xrefs Databases
C00007398 KNApSAcK
C16517 KEGG COMPOUND
CPD-1862 MetaCyc
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Registry Number Type Source
43110-92-5 CAS Registry Number KNApSAcK
Last Modified
29 January 2018