CHEBI:79367 - glucoraphenin

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ChEBI Name glucoraphenin
ChEBI ID CHEBI:79367
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C12H21NO9S3
Net Charge 0
Average Mass 419.495
Monoisotopic Mass 419.03784
InChI InChI=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
InChIKey HWABDHHTQMTFMW-OOLORDSESA-N
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C
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 )
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ChEBI Ontology
Outgoing 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 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 Xrefs Databases
C00001481 KNApSAcK
C08420 KEGG COMPOUND
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Registry Numbers Types Sources
28463-24-3 CAS Registry Number ChemIDplus
8941049 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17579433 PubMed citation Europe PMC
24835035 PubMed citation Europe PMC
Last Modified
18 April 2018