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CHEBI:17566 - indole-3-acetonitrile

Default Structure
ChEBI IDCHEBI:17566
ChEBI Nameindole-3-acetonitrile
Stars
DefinitionA nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group.
Secondary ChEBI IDsCHEBI:1559, CHEBI:11841, CHEBI:24804
Last Modified14 November 2017
DownloadsMolfile
FormulaC10H8N2
Net Charge0
Average Mass156.188
Monoisotopic Mass156.06875
SMILESN#CCc1cnc2ccccc12
InChIInChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKeyDMCPFOBLJMLSNX-UHFFFAOYSA-N
Roles Classification
Biological Roles:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
plant hormone  A plant growth regulator that modulates the formation of stems, leaves and flowers, as well as the development and ripening of fruit. The term includes endogenous and non-endogenous compounds (e.g. active compounds produced by bacteria on the leaf surface) as well as semi-synthetic and fully synthetic compounds.
auxin  Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek αυξανω, "to grow").
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)
indole-3-acetonitrile (CHEBI:17566) has functional parent acetonitrile (CHEBI:38472)
indole-3-acetonitrile (CHEBI:17566) has role auxin (CHEBI:22676)
indole-3-acetonitrile (CHEBI:17566) has role human xenobiotic metabolite (CHEBI:76967)
indole-3-acetonitrile (CHEBI:17566) has role plant hormone (CHEBI:37848)
indole-3-acetonitrile (CHEBI:17566) has role plant metabolite (CHEBI:76924)
indole-3-acetonitrile (CHEBI:17566) is a indoles (CHEBI:24828)
indole-3-acetonitrile (CHEBI:17566) is a nitrile (CHEBI:18379)
Incoming Relation(s)
L-Cys(IAN) (CHEBI:64988) has functional parent indole-3-acetonitrile (CHEBI:17566)
Cappariloside A (CHEBI:142256) has functional parent indole-3-acetonitrile (CHEBI:17566)
Cys(IAN)-Gly (CHEBI:137676) has functional parent indole-3-acetonitrile (CHEBI:17566)
γGluCys(IAN) (CHEBI:65022) has functional parent indole-3-acetonitrile (CHEBI:17566)
γGluCys(IAN)Glu (CHEBI:64978) has functional parent indole-3-acetonitrile (CHEBI:17566)
γGluCys(IAN)Gly (CHEBI:64980) has functional parent indole-3-acetonitrile (CHEBI:17566)
IUPAC Name 
1H-indol-3-ylacetonitrile
Synonyms  Source
3-(cyanomethyl)indoleNIST Chemistry WebBook
3-IndoleacetonitrileKEGG COMPOUND
3-indolylacetonitrileChemIDplus
(Indol-3-yl)acetonitrileKEGG COMPOUND
Indol-3-ylacetonitrileKEGG COMPOUND
Indole-3-acetonitrileKEGG COMPOUND
UniProt Name  Source
(indol-3-yl)acetonitrileUniProt
Manual XrefsDatabases
C00000107KNApSAcK
C02938KEGG COMPOUND
HMDB0006524HMDB
INDOLEYL-CPDMetaCyc
Registry NumbersSources
Reaxys:125488Reaxys
CAS:771-51-7NIST Chemistry WebBook
CAS:771-51-7KEGG COMPOUND
CAS:771-51-7ChemIDplus
Citations