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CHEBI:136946 - 7-(methylthio)heptyldesulfoglucosinolate

ChEBI IDCHEBI:136946
ChEBI Name7-(methylthio)heptyldesulfoglucosinolate
Stars
DefinitionAn ω-(methylsulfany)alkyl desulfoglucosinolate in which the ω-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl.
Last Modified19 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC15H29NO6S2
Net Charge0
Average Mass383.532
Monoisotopic Mass383.14363
SMILESCSCCCCCCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/t10-,12-,13+,14-,15+/m1/s1
InChIKeyHRWHFIDSPSFJJQ-LFHLZQBKSA-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)
7-(methylthio)heptyldesulfoglucosinolate (CHEBI:136946) has role Arabidopsis thaliana metabolite (CHEBI:140602)
7-(methylthio)heptyldesulfoglucosinolate (CHEBI:136946) is a ω-(methylsulfanyl)alkyl desulfoglucosinolate (CHEBI:136425)
IUPAC Name 
1-S-[N-hydroxy-8-(methylsulfanyl)octanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
7-(methylsulfanyl)heptyldesulfoglucosinolateChEBI
Manual XrefsDatabases
C21650KEGG COMPOUND
CPDQT-418MetaCyc
Registry NumbersSources
Reaxys:21883871Reaxys