metabolite

Showing entry for 3-butenenitrile

Identification

PhytoHub ID
PHUB003039
Name
3-butenenitrile
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
67.091
Monoisotopic Mass
67.042199165
Chemical Formula
C4H5N
IUPAC Name
but-3-enenitrile
InChI Key
SJNALLRHIVGIBI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
SMILES
C=CCC#N
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
23.79
Refractivity
20.895
Polarizability
7.2715431412901665
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
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
SinigrinN-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
SinigrinBroccoliVegetables, Cabbages PublicationsShow
SinigrinBrussel sproutsVegetables, Cabbages PublicationsShow
SinigrinCabbage, WhiteVegetables, Cabbages PublicationsShow
SinigrinCabbage, redVegetables, Cabbages PublicationsShow
SinigrinCapersHerbs and Spices PublicationsShow
SinigrinCauliflowerVegetables, Cabbages PublicationsShow
SinigrinCommon cabbageVegetables, Cabbages PublicationsShow
SinigrinHorseradishHerbs and Spices PublicationsShow
SinigrinKaleVegetables, Cabbages PublicationsShow
SinigrinMustardCondiments and seasonings PublicationsShow
SinigrinSavoy cabbageVegetables, Cabbages PublicationsShow
SinigrinWasabiHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Sinigrin 3-butenenitrilehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC4H5N67.042199165 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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