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CHEBI:89494 - iberin

Default Structure
ChEBI IDCHEBI:89494
ChEBI Nameiberin
Stars
DefinitionAn isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa.
Last Modified10 November 2017
DownloadsMolfile
FormulaC5H9NOS2
Net Charge0
Average Mass163.267
Monoisotopic Mass163.01256
SMILESCS(=O)CCCN=C=S
InChIInChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
InChIKeyLELAOEBVZLPXAZ-UHFFFAOYSA-N
Roles Classification
Biological Roles:
quorum sensing inhibitor  Any compound that interferes with bacterial communication (quorum sensing, QS).
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
ChEBI Ontology
Outgoing Relation(s)
iberin (CHEBI:89494) has role apoptosis inducer (CHEBI:68495)
iberin (CHEBI:89494) has role plant metabolite (CHEBI:76924)
iberin (CHEBI:89494) has role quorum sensing inhibitor (CHEBI:138977)
iberin (CHEBI:89494) is a isothiocyanate (CHEBI:52221)
iberin (CHEBI:89494) is a sulfoxide (CHEBI:22063)
IUPAC Name 
1-isothiocyanato-3-(methylsulfinyl)propane
Synonyms  Source
3-isothiocyanatopropyl methyl sulfoxideIUPAC
IMSPChEBI
methylsulfinylpropylisothiocyanateNIST Chemistry WebBook
Manual XrefsDatabases
FDB023829FooDB
HMDB0006095HMDB
Registry NumbersSources
Reaxys:1722951Reaxys
CAS:505-44-2NIST Chemistry WebBook
CAS:505-44-2ChemIDplus
Citations