EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:91152 - 8-(methylsulfinyl)octyl isothiocyanate

ChEBI IDCHEBI:91152
ChEBI Name8-(methylsulfinyl)octyl isothiocyanate
Stars
DefinitionA member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group.
Last Modified5 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC10H19NOS2
Net Charge0
Average Mass233.402
Monoisotopic Mass233.09081
SMILESCS(=O)CCCCCCCCN=C=S
InChIInChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
InChIKeyBCRXKWOQVFKZAG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) PubMed (25457500)
root (BTO:0001188) MetaboLights (MTBLS160)
Diplotaxis harra (ncbitaxon:308281) whole plant (BTO:0001461) PubMed (10404541)
Rorippa sylvestris (ncbitaxon:65952) - PubMed (24253962)
Erucaria microcarpa (ncbitaxon:1078594) whole plant (BTO:0001461) PubMed (10404541)
Rorippa indica (ncbitaxon:50499) root (BTO:0001188) PubMed (24254774)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
allelochemical  A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.
ChEBI Ontology
Outgoing Relation(s)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has parent hydride octane (CHEBI:17590)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has role allelochemical (CHEBI:62215)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has role plant metabolite (CHEBI:76924)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) is a isothiocyanate (CHEBI:52221)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) is a sulfoxide (CHEBI:22063)
IUPAC Name 
1-isothiocyanato-8-(methylsulfinyl)octane
Synonyms  Source
8-MeSO-octyl-NCSChEBI
8-methylsulfinyloctyl isothiocyanateChEBI
hirsutinChEBI
Manual XrefsDatabases
HMDB0035923HMDB
Registry NumbersSources
Reaxys:1708483Reaxys
CAS:31456-68-5HMDB
Citations