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CHEBI:79324 - glucoberteroin

ChEBI IDCHEBI:79324
ChEBI Nameglucoberteroin
Stars
DefinitionA thia-alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur.
Last Modified18 March 2016
Submitternamrata
DownloadsMolfile
FormulaC13H25NO9S3
Net Charge0
Average Mass435.542
Monoisotopic Mass435.06914
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)/b14-9-/t8-,10-,11+,12-,13+/m1/s1
InChIKeyMEFPHTVXBPLRLX-CBEPRAPJSA-N
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 (CHEBI:79324) is a organic sulfide (CHEBI:16385)
glucoberteroin (CHEBI:79324) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoberteroin (CHEBI:79324) is conjugate acid of glucoberteroin(1−) (CHEBI:5396)
Incoming Relation(s)
glucoalyssin (CHEBI:5395) has functional parent glucoberteroin (CHEBI:79324)
glucoberteroin(1−) (CHEBI:5396) is conjugate base of glucoberteroin (CHEBI:79324)
IUPAC Name 
1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
5-Methylthiopentyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08401KEGG COMPOUND
C00007593KNApSAcK
Registry NumbersSources
Reaxys:1441079Reaxys
CAS:29611-01-6ChemIDplus
CAS:29611-01-6KEGG COMPOUND
Citations