CHEBI:79347 - gluconasturtiin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name gluconasturtiin
ChEBI ID CHEBI:79347
Definition An aralkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C15H21NO9S2
Net Charge 0
Average Mass 423.461
Monoisotopic Mass 423.066
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)/b16-11-/t10-,12-,13+,14-,15+/m1/s1
InChIKey CKIJIGYDFNXSET-OOMJLXHVSA-N
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 glucosinolic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing gluconasturtiin (CHEBI:79347) is a aralkylglucosinolic acid (CHEBI:79342)
gluconasturtiin (CHEBI:79347) is a benzenes (CHEBI:22712)
gluconasturtiin (CHEBI:79347) is conjugate acid of gluconasturtiin(1−) (CHEBI:5413)
Incoming gluconasturtiin(1−) (CHEBI:5413) is conjugate base of gluconasturtiin (CHEBI:79347)
IUPAC Name
1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-β-D-glucopyranose
Synonym Source
2-Phenylethyl glucosinolate KEGG COMPOUND
Manual Xrefs Databases
C00007350 KNApSAcK
C08417 KEGG COMPOUND
HMDB0038423 HMDB
View more database links
Registry Numbers Types Sources
499-30-9 CAS Registry Number ChemIDplus
62656 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23513733 PubMed citation Europe PMC
24333031 PubMed citation Europe PMC
24594187 PubMed citation Europe PMC
Last Modified
11 March 2016