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CHEBI:136952 - 6-(methylthio)hexyldesulfoglucosinolate

ChEBI IDCHEBI:136952
ChEBI Name6-(methylthio)hexyldesulfoglucosinolate
Stars
DefinitionAn ω-(methylsulfany)alkyl desulfoglucosinolate in which the ω-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC14H27NO6S2
Net Charge0
Average Mass369.505
Monoisotopic Mass369.12798
SMILESCSCCCCCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyRTWFLPZWHKDFBK-LPUQOGTASA-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)
6-(methylthio)hexyldesulfoglucosinolate (CHEBI:136952) has role Arabidopsis thaliana metabolite (CHEBI:140602)
6-(methylthio)hexyldesulfoglucosinolate (CHEBI:136952) is a ω-(methylsulfanyl)alkyl desulfoglucosinolate (CHEBI:136425)
IUPAC Name 
1-S-[N-hydroxy-7-(methylsulfanyl)heptanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
desulfoglucolesquerellinChEBI
6-(methylsulfanyl)hexyldesulfoglucosinolateChEBI
Manual XrefsDatabases
CPDQT-417MetaCyc
Citations