precursor metabolite

Showing entry for Allyl methyl sulfone

Identification

PhytoHub ID
PHUB001860
Name
Allyl methyl sulfone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
120.17
Monoisotopic Mass
120.024500672
Chemical Formula
C4H8O2S
IUPAC Name
3-methanesulfonylprop-1-ene
InChI Key
WOPDMJYIAAXDMN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
SMILES
CS(=O)(=O)CC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.01e+01 g/l
LogS (ALOGPS)
-1.08
LogP (ALOGPS)
0.00
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
34.14
Refractivity
29.612700000000004
Polarizability
11.659153753206041
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
16.863249357042818
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Miscellaneous phytochemical metabolites
Metabolite Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Garlic sulphur-containing compoundsMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Sulfonyls
Super-class
Organosulfur compounds
Sub-class
Sulfones
Direct Parent Name
Sulfones
Alternative Parent Names
["Allyl sulfur compounds", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Sulfone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-e9a662b6df16760d2be62019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-d50dc0b7a1881b3c850f2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-df77ddf803185d9786142019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-8900000000-2c03def2eb7d68fc6fc32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9dbd04be532853d1b4cc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-316521c29dd3a1d203f92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9200000000-afdd039b24d0e9a3a5f52021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-f5d08a6b62da7151d92e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f5d08a6b62da7151d92e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9800000000-a8e05bdfb20fd01dbdbf2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9100000000-f8714475f69a3ac3a1822021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-f5a65546a4c9a7a443172021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Garlic sulphur-containing compounds Allyl methyl sulfonehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC4H8O2S120.024500672 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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