CHEBI:47807 - sulforaphane

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ChEBI Name sulforaphane
ChEBI ID CHEBI:47807
Definition An isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C6H11NOS2
Net Charge 0
Average Mass 177.290
Monoisotopic Mass 177.028
InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChIKey SUVMJBTUFCVSAD-UHFFFAOYSA-N
SMILES N(=C=S)CCCCS(=O)C
Roles Classification
Chemical Role(s): antioxidant
A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Biological Role(s): EC 3.5.1.98 (histone deacetylase) inhibitor
An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing sulforaphane (CHEBI:47807) has role antineoplastic agent (CHEBI:35610)
sulforaphane (CHEBI:47807) has role antioxidant (CHEBI:22586)
sulforaphane (CHEBI:47807) has role EC 3.5.1.98 (histone deacetylase) inhibitor (CHEBI:61115)
sulforaphane (CHEBI:47807) has role plant metabolite (CHEBI:76924)
sulforaphane (CHEBI:47807) is a isothiocyanate (CHEBI:52221)
sulforaphane (CHEBI:47807) is a sulfoxide (CHEBI:22063)
Incoming (R)-sulforaphane (CHEBI:47808) is a sulforaphane (CHEBI:47807)
(S)-sulforaphane (CHEBI:47809) is a sulforaphane (CHEBI:47807)
IUPAC Names
1-isothiocyanato-4-(methylsulfinyl)butane
4-isothiocyanatobutyl methyl sulfoxide
Synonyms Sources
Sulforafan ChemIDplus
Sulforaphane ChemIDplus
Database Links Databases
CA2839972 Patent
CN103229711 Patent
HMDB0005792 HMDB
LSM-4919 LINCS
Sulforaphane Wikipedia
US2013323225 Patent
WO2013179056 Patent
WO2013179057 Patent
View more database links
Registry Numbers Types Sources
1723237 Beilstein Registry Number Beilstein
1723237 Reaxys Registry Number Reaxys
4478-93-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16442570 PubMed citation Europe PMC
17134937 PubMed citation Europe PMC
18090122 PubMed citation Europe PMC
Last Modified
10 November 2017