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CHEBI:79367 - glucoraphenin

ChEBI IDCHEBI:79367
ChEBI Nameglucoraphenin
Stars
DefinitionA glucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur.
Last Modified18 April 2018
Submitternamrata
DownloadsMolfile
FormulaC12H21NO9S3
Net Charge0
Average Mass419.499
Monoisotopic Mass419.03784
SMILESCS(=O)C=CCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1
InChIKeyHWABDHHTQMTFMW-OOLORDSESA-N
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)
glucoraphenin (CHEBI:79367) has functional parent gluconapin (CHEBI:79319)
glucoraphenin (CHEBI:79367) is a glucosinolic acid (CHEBI:79316)
glucoraphenin (CHEBI:79367) is a sulfoxide (CHEBI:22063)
glucoraphenin (CHEBI:79367) is conjugate acid of glucoraphenin(1−) (CHEBI:5416)
Incoming Relation(s)
6-sinapoylglucoraphenin (CHEBI:136943) has functional parent glucoraphenin (CHEBI:79367)
glucoraphenin(1−) (CHEBI:5416) is conjugate base of glucoraphenin (CHEBI:79367)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidoyl]-1-thio-β-D-glucopyranose
Manual XrefsDatabases
C08420KEGG COMPOUND
C00001481KNApSAcK
Registry NumbersSources
Reaxys:8941049Reaxys
CAS:28463-24-3ChemIDplus
Citations