precursor metabolite

Showing entry for Erucin

Identification

PhytoHub ID
PHUB003021
Name
Erucin
Systematic Name
1-Isothiocyanato-4-methylsulfanylbutane
Synonyms
  • 4-(methylthio)Butyl isothiocyanate
  • 4-Methylthiobutyl isothiocyanate
CAS Number
4430-36-8
Average Mass
161.28
Monoisotopic Mass
161.033291706
Chemical Formula
C6H11NS2
IUPAC Name
Not Available
InChI Key
IHQDGXUYTSZGOG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
SMILES
CSCCCCN=C=S
Structure
Similar Structures

Calculated Properties

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

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

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
GlucoraphaninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
SulforaphaneN-containing compoundsIsothiocyanatesNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-4417d8e94b5ea39eeba42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-114i-5900000000-2d02103809a4b17173812015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-0746f89a10764232f5982015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-6900000000-edb30b376805514381e52015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-7a7a94d2c767ba149fae2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-d489186a1f2f03c51dba2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-fa84dbd76317addfb62f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9100000000-bb504864d0d764f3d3b02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-37cff714db77729e65fc2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-8a54ea5d5c2805d5f5882021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-af45b941ffa83701fbb52021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucoraphaninBroccoliVegetables, Cabbages PublicationsShow
GlucoraphaninBroccoli sproutsVegetables, CabbagesShow
SulforaphaneBroccoli sproutsVegetables, CabbagesShow
GlucoraphaninBrussel sproutsVegetables, Cabbages PublicationsShow
GlucoraphaninCabbage, redVegetables, Cabbages PublicationsShow
GlucoraphaninCauliflowerVegetables, Cabbages PublicationsShow
GlucoraphaninRocket saladVegetables, Leaf vegetables PublicationsShow
GlucoraphaninSwede (Rutabaga)Vegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoraphanin Erucinhumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC6H11NS2161.033291706 Publications
Sulforaphane Erucinhumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC6H11NS2161.033291706 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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