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CHEBI:79311 - glucoraphanin

ChEBI IDCHEBI:79311
ChEBI Nameglucoraphanin
Stars
DefinitionA thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide.
Last Modified18 March 2016
Submitternamrata
DownloadsMolfile
FormulaC12H23NO10S3
Net Charge0
Average Mass437.514
Monoisotopic Mass437.04841
SMILESCS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
InChIKeyGMMLNKINDDUDCF-BYNGITTOSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Brassica oleracea var. italica (ncbitaxon:36774) - PubMed (23110644)
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)
glucoraphanin (CHEBI:79311) has functional parent glucoerucin (CHEBI:79325)
glucoraphanin (CHEBI:79311) is a sulfoxide (CHEBI:22063)
glucoraphanin (CHEBI:79311) is a thia-alkylglucosinolic acid (CHEBI:79322)
glucoraphanin (CHEBI:79311) is conjugate acid of glucoraphanin(1−) (CHEBI:5415)
Incoming Relation(s)
glucoraphanin(1−) (CHEBI:5415) is conjugate base of glucoraphanin (CHEBI:79311)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
4-Methylsulfinylbutyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08419KEGG COMPOUND
C00007545KNApSAcK
HMDB0038404HMDB
GlucoraphaninWikipedia
Registry NumbersSources
Reaxys:8167699Reaxys
CAS:21414-41-5ChemIDplus
CAS:21414-41-5KEGG COMPOUND
Citations