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CHEBI:136954 - desulfogluconasturtiin

ChEBI IDCHEBI:136954
ChEBI Namedesulfogluconasturtiin
Stars
DefinitionA desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with β-D-glucopyranose.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC15H21NO6S
Net Charge0
Average Mass343.401
Monoisotopic Mass343.10896
SMILESOC[C@H]1O[C@@H](SC(CCc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO6S/c17-8-10-12(18)13(19)14(20)15(22-10)23-11(16-21)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-21H,6-8H2/t10-,12-,13+,14-,15+/m1/s1
InChIKeyHJUSVMWTCVFYOA-LFHLZQBKSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- MetaboLights (MTBLS272)
- PubMed (27656890)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
desulfogluconasturtiin (CHEBI:136954) has role Arabidopsis thaliana metabolite (CHEBI:140602)
desulfogluconasturtiin (CHEBI:136954) is a desulfoglucosinolic acid (CHEBI:136442)
IUPAC Name 
1-S-(N-hydroxy-3-phenylpropanimidoyl)-1-thio-β-D-glucopyranose
Synonyms  Source
2-phenylethyldesulfoglucosinolateChEBI
2-phenylethyl-desulfoglucosinolateChEBI
Registry NumbersSources
Reaxys:18889633Reaxys
Citations