CHEBI:79325 - glucoerucin

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ChEBI Name glucoerucin
ChEBI ID CHEBI:79325
Definition A thia-alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C12H23NO9S3
Net Charge 0
Average Mass 421.511
Monoisotopic Mass 421.05349
InChI InChI=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
InChIKey GKUMMDFLKGFCKH-AHMUMSBHSA-N
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC
Metabolite of Species Details
Raphanus sativus (NCBI:txid3726) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 glucosinolate KEGG COMPOUND
Manual Xrefs Databases
C00007344 KNApSAcK
C08409 KEGG COMPOUND
HMDB0038403 HMDB
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Registry Numbers Types Sources
21973-56-8 CAS Registry Number ChemIDplus
53421 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
24170324 PubMed citation Europe PMC
24176362 PubMed citation Europe PMC
24444907 PubMed citation Europe PMC
Last Modified
18 March 2016