metabolite

Showing entry for Indole-3-acetonitrile

Identification

PhytoHub ID
PHUB003042
Name
Indole-3-acetonitrile
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
156.188
Monoisotopic Mass
156.068748266
Chemical Formula
C10H8N2
IUPAC Name
2-(1H-indol-3-yl)acetonitrile
InChI Key
DMCPFOBLJMLSNX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
SMILES
N#CCC1=CNC2=C1C=CC=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
39.58
Refractivity
47.43140000000001
Polarizability
16.745125362254907
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
13.74070414142437
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Glucosinolate and isothiocyanate metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GlucobrassicinN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucobrassicinBroccoliVegetables, Cabbages PublicationsShow
GlucobrassicinBrussel sproutsVegetables, Cabbages PublicationsShow
GlucobrassicinCabbage, WhiteVegetables, Cabbages PublicationsShow
GlucobrassicinCabbage, redVegetables, Cabbages PublicationsShow
GlucobrassicinCapersHerbs and Spices PublicationsShow
GlucobrassicinCauliflowerVegetables, Cabbages PublicationsShow
GlucobrassicinKaleVegetables, Cabbages PublicationsShow
GlucobrassicinMustardCondiments and seasonings PublicationsShow
GlucobrassicinRadishVegetables, Root vegetables PublicationsShow
GlucobrassicinSwede (Rutabaga)Vegetables, Root vegetables PublicationsShow
GlucobrassicinTurnipVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucobrassicin Indole-3-acetonitrilehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC10H8N2156.068748266 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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