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CHEBI:5407 - glucoiberverin(1−)

ChEBI IDCHEBI:5407
ChEBI Nameglucoiberverin(1−)
Stars
ASCII Nameglucoiberverin(1-)
DefinitionA thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin.
Last Modified1 June 2017
DownloadsMolfile
FormulaC11H20NO9S3
Net Charge-1
Average Mass406.480
Monoisotopic Mass406.03057
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)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeyZCZCVJVUJGULMO-IIPHORNXSA-M
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(1−) (CHEBI:5407) has functional parent propylglucosinolate (CHEBI:36446)
glucoiberverin(1−) (CHEBI:5407) is a ω-[(methylsulfanyl)alkyl]glucosinolate (CHEBI:136434)
glucoiberverin(1−) (CHEBI:5407) is conjugate base of glucoiberverin (CHEBI:79326)
Incoming Relation(s)
glucoiberverin (CHEBI:79326) is conjugate acid of glucoiberverin(1−) (CHEBI:5407)
IUPAC Name 
1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucoiberverinKEGG COMPOUND
3-methylthiopropylglucosinolateChEBI
Manual XrefsDatabases
C08412KEGG COMPOUND
3-METHYLTHIOPROPYL-GLUCOSINOLATEMetaCyc
Registry NumbersSources
Reaxys:7726720Reaxys
CAS:26888-03-9KEGG COMPOUND