5-(methylthio)pentyldesulfoglucosinolate (CHEBI:136950)

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ChEBI Name	5-(methylthio)pentyldesulfoglucosinolate

ChEBI ID	CHEBI:136950

Definition	An ω-(methylsulfany)alkyl desulfoglucosinolate in which the ω-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C13H25NO6S2

Net Charge

Average Mass

355.473

Monoisotopic Mass

355.11233

InChI

InChI=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

InChIKey

HKIBRYCZLMJRFT-ZMHPAJMFSA-N

SMILES

S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCSC

Metabolite of Species	Details
Arabidopsis thaliana (NCBI:txid3702)	See: MetaboLights Study
Arabidopsis thaliana (NCBI:txid3702)	See: PubMed

Roles Classification
Biological Role(s):	Arabidopsis thaliana metabolite Any plant metabolite that is produced by Arabidopsis thaliana.

ChEBI Ontology
Outgoing	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	Sources
5-(methylsulfanyl)pentyldesulfoglucosinolate	ChEBI
desulfoglucoberteroin	ChEBI

Registry Number	Type	Source
22352935	Reaxys Registry Number	Reaxys

Last Modified

20 April 2018