EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:79341 - propylglucosinolic acid

ChEBI IDCHEBI:79341
ChEBI Namepropylglucosinolic acid
Stars
DefinitionAn alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur.
Last Modified18 March 2016
Submitternamrata
DownloadsMolfile
FormulaC10H19NO9S2
Net Charge0
Average Mass361.394
Monoisotopic Mass361.05012
SMILESCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1
InChIKeyWFJBUHOMGSOMHL-GLVDENFASA-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)
propylglucosinolic acid (CHEBI:79341) is a alkylglucosinolic acid (CHEBI:79327)
propylglucosinolic acid (CHEBI:79341) is conjugate acid of propylglucosinolate (CHEBI:36446)
Incoming Relation(s)
glucoiberverin (CHEBI:79326) has functional parent propylglucosinolic acid (CHEBI:79341)
propylglucosinolate (CHEBI:36446) is conjugate base of propylglucosinolic acid (CHEBI:79341)
IUPAC Name 
1-S-[(1Z)-N-(sulfooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Registry NumbersSources
Reaxys:9153092Reaxys