CHEBI:5413 - gluconasturtiin(1−)

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ChEBI Name gluconasturtiin(1−)
ChEBI ID CHEBI:5413
ChEBI ASCII Name gluconasturtiin(1-)
Definition A aralkylglucosinolate that is the conjugate base of gluconasturtiin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C15H20NO9S2
Net Charge -1
Average Mass 422.453
Monoisotopic Mass 422.05850
InChI InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1
InChIKey CKIJIGYDFNXSET-OOMJLXHVSA-M
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2
Metabolite of Species Details
Brassica oleracea var. italica (NCBI:txid36774) See: PubMed
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 glucosinolate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing gluconasturtiin(1−) (CHEBI:5413) is a aralkylglucosinolate (CHEBI:36452)
gluconasturtiin(1−) (CHEBI:5413) is conjugate base of gluconasturtiin (CHEBI:79347)
Incoming gluconasturtiin (CHEBI:79347) is conjugate acid of gluconasturtiin(1−) (CHEBI:5413)
IUPAC Name
1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-β-D-glucopyranose
Synonyms Sources
2-phenylethylglucosinolate ChEBI
Gluconasturtiin KEGG COMPOUND
phenethylglucosinolate ChEBI
Manual Xref Database
C08417 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
3746836 Reaxys Registry Number Reaxys
3746836 Beilstein Registry Number Beilstein
499-30-9 CAS Registry Number KEGG COMPOUND
Last Modified
11 March 2016