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CHEBI:136953 - 3-butenyldesulfoglucosinolate

ChEBI IDCHEBI:136953
ChEBI Name3-butenyldesulfoglucosinolate
Stars
DefinitionA desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with β-D-glucopyranose.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC11H19NO6S
Net Charge0
Average Mass293.341
Monoisotopic Mass293.09331
SMILESC=CCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO6S/c1-2-3-4-7(12-17)19-11-10(16)9(15)8(14)6(5-13)18-11/h2,6,8-11,13-17H,1,3-5H2/t6-,8-,9+,10-,11+/m1/s1
InChIKeyGDASSSSLIRTWJZ-ZHVGPZTNSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- PubMed (27656890)
- MetaboLights (MTBLS272)
Brassica napus (ncbitaxon:3708) seed (BTO:0001226) Article (CBA:648112)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
3-butenyldesulfoglucosinolate (CHEBI:136953) has role Arabidopsis thaliana metabolite (CHEBI:140602)
3-butenyldesulfoglucosinolate (CHEBI:136953) is a desulfoglucosinolic acid (CHEBI:136442)
IUPAC Name 
1-S-(N-hydroxypent-4-enimidoyl)-1-thio-β-D-glucopyranose
Synonym  Source
desulfogluconapinChEBI
Registry NumbersSources
Reaxys:18889630Reaxys
Citations