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CHEBI:5416 - glucoraphenin(1−)

ChEBI IDCHEBI:5416
ChEBI Nameglucoraphenin(1−)
Stars
ASCII Nameglucoraphenin(1-)
DefinitionA glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin.
Last Modified18 October 2019
DownloadsMolfile
FormulaC12H20NO9S3
Net Charge-1
Average Mass418.491
Monoisotopic Mass418.03057
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)/p-1/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1
InChIKeyHWABDHHTQMTFMW-OOLORDSESA-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)
glucoraphenin(1−) (CHEBI:5416) has functional parent gluconapin(1−) (CHEBI:5411)
glucoraphenin(1−) (CHEBI:5416) is a glucosinolate (CHEBI:24279)
glucoraphenin(1−) (CHEBI:5416) is conjugate base of glucoraphenin (CHEBI:79367)
Incoming Relation(s)
glucoraphenin (CHEBI:79367) is conjugate acid of glucoraphenin(1−) (CHEBI:5416)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucorapheninKEGG COMPOUND
4-methylsulfinylbut-3-enylglucosinolateChEBI
4-methylsulfinyl-3-butenylglucosinolateChEBI
4-Methylsufinyl-3-butenyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08420KEGG COMPOUND
C00001481KNApSAcK
Registry NumbersSources
CAS:28463-24-3KEGG COMPOUND