precursor metabolite

Showing entry for 1-cyano-2,3-epithiopropane

Identification

PhytoHub ID
PHUB002338
Name
1-cyano-2,3-epithiopropane
Systematic Name
2-(thiiran-2-yl)acetonitrile
Synonyms
  • (+-)-ThIIraneacetonitrile
  • 1-Cyano-2,3-epithiopropane
  • 3,4-Epithiobutanenitrile
  • CETP
  • Thiiraneacetonitrile
CAS Number
58130-93-1
Average Mass
99.15
Monoisotopic Mass
99.014270339
Chemical Formula
C4H5NS
IUPAC Name
2-(thiiran-2-yl)acetonitrile
InChI Key
BKIZJNMVTRYGSW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
SMILES
N#CCC1CS1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e+01 g/l
LogS (ALOGPS)
-0.94
LogP (ALOGPS)
0.70
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
23.79
Refractivity
26.7348
Polarizability
10.062012904010782
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Miscellaneous N-containing compounds

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
SinigrinN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Common cabbageVegetables, Cabbages PublicationsShow

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
1-cyano-2,3-epithiopropane N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies Publications
Sinigrin 1-cyano-2,3-epithiopropanehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC4H5NS99.014270339 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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