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CHEBI:136955 - desulfosinigrin

ChEBI IDCHEBI:136955
ChEBI Namedesulfosinigrin
Stars
DefinitionA desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with β-D-glucopyranose.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC10H17NO6S
Net Charge0
Average Mass279.314
Monoisotopic Mass279.07766
SMILESC=CCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/t5-,7-,8+,9-,10+/m1/s1
InChIKeyNMXWTQFCMCVSFH-HOQQJHGQSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- MetaboLights (MTBLS272)
- PubMed (27656890)
Wasabia japonica (ncbitaxon:75806) - PubMed (15231456)
Brassica juncea (ncbitaxon:3707) seed (BTO:0001226) DOI (10.1111/j.1365-2621.1990.tb05233.x)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
desulfosinigrin (CHEBI:136955) has role Arabidopsis thaliana metabolite (CHEBI:140602)
desulfosinigrin (CHEBI:136955) is a desulfoglucosinolic acid (CHEBI:136442)
IUPAC Name 
1-S-(N-hydroxybut-3-enimidoyl)-1-thio-β-D-glucopyranose
Synonyms  Source
2-propenyldesulfoglucosinolateChEBI
2-propenyl-desulfoglucosinolateChEBI
allyldesulfoglucosinolateChEBI
Registry NumbersSources
Reaxys:89228Reaxys
Citations