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CHEBI:136950 - 5-(methylthio)pentyldesulfoglucosinolate

ChEBI IDCHEBI:136950
ChEBI Name5-(methylthio)pentyldesulfoglucosinolate
Stars
DefinitionAn ω-(methylsulfany)alkyl desulfoglucosinolate in which the ω-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC13H25NO6S2
Net Charge0
Average Mass355.478
Monoisotopic Mass355.11233
SMILESCSCCCCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyHKIBRYCZLMJRFT-ZMHPAJMFSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- PubMed (27656890)
- MetaboLights (MTBLS272)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
5-(methylthio)pentyldesulfoglucosinolate (CHEBI:136950) has role Arabidopsis thaliana metabolite (CHEBI:140602)
5-(methylthio)pentyldesulfoglucosinolate (CHEBI:136950) is a ω-(methylsulfanyl)alkyl desulfoglucosinolate (CHEBI:136425)
IUPAC Name 
1-S-[N-hydroxy-6-(methylsulfanyl)hexanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
desulfoglucoberteroinChEBI
5-(methylsulfanyl)pentyldesulfoglucosinolateChEBI
Manual XrefsDatabases
C00007624KNApSAcK
CPDQT-285MetaCyc
Registry NumbersSources
Reaxys:22352935Reaxys