precursor metabolite

Showing entry for S-Allylmercapturic acid

Identification

PhytoHub ID
PHUB001852
Name
S-Allylmercapturic acid
Systematic Name
Not Available
Synonyms
  • ALMA
  • N-Acetyl-S-allyl-L-cysteine
  • N-acetyl-S-allylcysteine
CAS Number
23127-41-5
Average Mass
203.26
Monoisotopic Mass
203.061614457
Chemical Formula
C8H13NO3S
IUPAC Name
(2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid
InChI Key
LKRAEHUDIUJBSF-ZETCQYMHSA-N
InChI Identifier
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
SMILES
[H][C@@](CSCC=C)(\N=C(\C)O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.46e-01 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
0.45
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
69.89
Refractivity
52.05200000000001
Polarizability
20.866640545717818
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
1.2473001401123078
pKa (strongest acidic)
4.060608978324654
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
Gamma-glutamyl-S-allyl-L-cysteineMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical
S-allylcysteineMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical
Garlic sulphur-containing compoundsMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
N-acyl-L-alpha-amino acids
Alternative Parent Names
["Acetamides", "Allyl sulfur compounds", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetamide", "Aliphatic acyclic compound", "Allyl sulfur compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound", "Thioether"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w3c-4930000000-afd1cf15a89cf225c9f32019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01xx-9800000000-73a2735dd60488643e242019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007o-9200000000-584cdfe18ca295587ef82019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-4950000000-5313d9fecbc039f4c7612019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9600000000-8a4fcd9a654ef28736d72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05a9-9200000000-6cca6e48575eebae75462019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-4910000000-a12b11887f08672c6e722021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-1def0be034c985b394532021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e4800f0bf48b749eaf632021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9420000000-0e47d3513570545ee8f92021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-9600000000-4b26abef21e39748abb02021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-52236eea1a44502b71782021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Gamma-glutamyl-S-allyl-L-cysteineGarlicVegetables, Onion-familyShow
S-allylcysteineGarlicVegetables, Onion-family PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Gamma-glutamyl-S-allyl-L-cysteine S-Allylmercapturic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC8H13NO3S203.061614457 Publications
S-allylcysteine S-Allylmercapturic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC8H13NO3S203.061614457 Publications
Garlic sulphur-containing compounds S-Allylmercapturic acidhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC8H13NO3S203.061614457 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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