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CHEBI:79326 - glucoiberverin

ChEBI IDCHEBI:79326
ChEBI Nameglucoiberverin
Stars
DefinitionAn thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group.
Last Modified18 March 2016
Submitternamrata
DownloadsMolfile
FormulaC11H21NO9S3
Net Charge0
Average Mass407.488
Monoisotopic Mass407.03784
SMILESCSCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeyZCZCVJVUJGULMO-IIPHORNXSA-N
Species of MetaboliteComponentSourceComments
Eruca vesicaria subsp. sativa (ncbitaxon:29727) - PubMed (19489541)
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)
glucoiberverin (CHEBI:79326) has functional parent propylglucosinolic acid (CHEBI:79341)
glucoiberverin (CHEBI:79326) is a organic sulfide (CHEBI:16385)
glucoiberverin (CHEBI:79326) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoiberverin (CHEBI:79326) is conjugate acid of glucoiberverin(1−) (CHEBI:5407)
Incoming Relation(s)
glucoiberverin(1−) (CHEBI:5407) is conjugate base of glucoiberverin (CHEBI:79326)
IUPAC Name 
1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
3-Methylthiopropyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C00001473KNApSAcK
C08412KEGG COMPOUND
Registry NumbersSources
Reaxys:1440252Reaxys
CAS:26888-03-9KEGG COMPOUND
CAS:26888-03-9ChemIDplus
Citations