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CHEBI:5396 - glucoberteroin(1−)

ChEBI IDCHEBI:5396
ChEBI Nameglucoberteroin(1−)
Stars
ASCII Nameglucoberteroin(1-)
DefinitionA thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group.
Last Modified1 June 2017
DownloadsMolfile
FormulaC13H24NO9S3
Net Charge-1
Average Mass434.534
Monoisotopic Mass434.06187
SMILESCSCCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1
InChIKeyMEFPHTVXBPLRLX-CBEPRAPJSA-M
Species of MetaboliteComponentSourceComments
Aurinia (ncbitaxon:169390) - PubMed (24354202)
Roles Classification
Biological Role:
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)
glucoberteroin(1−) (CHEBI:5396) has functional parent pentylglucosinolate (CHEBI:36450)
glucoberteroin(1−) (CHEBI:5396) is a ω-[(methylsulfanyl)alkyl]glucosinolate (CHEBI:136434)
glucoberteroin(1−) (CHEBI:5396) is conjugate base of glucoberteroin (CHEBI:79324)
Incoming Relation(s)
glucoberteroin (CHEBI:79324) is conjugate acid of glucoberteroin(1−) (CHEBI:5396)
IUPAC Name 
1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucoberteroinKEGG COMPOUND
Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-KEGG COMPOUND
Manual XrefsDatabases
C08401KEGG COMPOUND
Registry NumbersSources
CAS:29611-01-6KEGG COMPOUND