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CHEBI:5404 - glucoerucin(1−)

ChEBI IDCHEBI:5404
ChEBI Nameglucoerucin(1−)
Stars
ASCII Nameglucoerucin(1-)
DefinitionA thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group.
Last Modified29 October 2021
DownloadsMolfile
FormulaC12H22NO9S3
Net Charge-1
Average Mass420.507
Monoisotopic Mass420.04622
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)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyGKUMMDFLKGFCKH-AHMUMSBHSA-M
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(1−) (CHEBI:5404) has functional parent butylglucosinolate (CHEBI:36448)
glucoerucin(1−) (CHEBI:5404) is a (Z)-glucosinolate(1−) (CHEBI:183098)
glucoerucin(1−) (CHEBI:5404) is a ω-[(methylsulfanyl)alkyl]glucosinolate (CHEBI:136434)
glucoerucin(1−) (CHEBI:5404) is conjugate base of glucoerucin (CHEBI:79325)
Incoming Relation(s)
glucoerucin (CHEBI:79325) is conjugate acid of glucoerucin(1−) (CHEBI:5404)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucoerucinKEGG COMPOUND
4-methylthiobutylglucosinolateChEBI
UniProt Name  Source
glucoerucinUniProt
Manual XrefsDatabases
C08409KEGG COMPOUND
Registry NumbersSources
Reaxys:7727878Reaxys
Reaxys:3916831Reaxys
CAS:21973-56-8KEGG COMPOUND
Citations