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CHEBI:79325 - glucoerucin

ChEBI IDCHEBI:79325
ChEBI Nameglucoerucin
Stars
DefinitionA thia-alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur.
Last Modified18 March 2016
Submitternamrata
DownloadsMolfile
FormulaC12H23NO9S3
Net Charge0
Average Mass421.515
Monoisotopic Mass421.05349
SMILESCSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyGKUMMDFLKGFCKH-AHMUMSBHSA-N
Species of MetaboliteComponentSourceComments
Raphanus sativus (ncbitaxon:3726) - PubMed (24176362)
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)
glucoerucin (CHEBI:79325) is a organic sulfide (CHEBI:16385)
glucoerucin (CHEBI:79325) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoerucin (CHEBI:79325) is conjugate acid of glucoerucin(1−) (CHEBI:5404)
Incoming Relation(s)
glucoraphanin (CHEBI:79311) has functional parent glucoerucin (CHEBI:79325)
glucoerucin(1−) (CHEBI:5404) is conjugate base of glucoerucin (CHEBI:79325)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
4-Methylthiobutyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08409KEGG COMPOUND
HMDB0038403HMDB
C00007344KNApSAcK
Registry NumbersSources
Reaxys:53421Reaxys
CAS:21973-56-8ChemIDplus
CAS:21973-56-8KEGG COMPOUND
Citations