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CHEBI:136956 - glucohesperin

ChEBI IDCHEBI:136956
ChEBI Nameglucohesperin
Stars
DefinitionAn ω-[(methylsulfiny)alkyl]glucosinolic acid in which the ω-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl.
Last Modified20 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC14H27NO10S3
Net Charge0
Average Mass465.568
Monoisotopic Mass465.07971
SMILESCS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/t9-,11-,12+,13-,14+,27?/m1/s1
InChIKeyOOGAQHVYHLPICD-DNDZILKHSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- MetaboLights (MTBLS272)
- PubMed (27656890)
Hesperis matronalis (ncbitaxon:264418) - Article (AGR:IND44562811)
Roles Classification
Biological Roles:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
glucohesperin (CHEBI:136956) has role Arabidopsis thaliana metabolite (CHEBI:140602)
glucohesperin (CHEBI:136956) is a ω-[(methylsulfinyl)alkyl]glucosinolic acid (CHEBI:137260)
IUPAC Name 
1-S-[7-(methanesulfinyl)-N-(sulfooxy)heptanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
methylsulfinylhexyl-glucosinolateChEBI
methylsulfinylhexylglucosinolateChEBI
glucoalissinMetaCyc
GlucohesperalinHMDB
Manual XrefsDatabases
C00007348KNApSAcK
CPDQT-288MetaCyc
HMDB0038410HMDB
Registry NumbersSources
Reaxys:8948953Reaxys
CAS:33049-17-1KNApSAcK
Citations