S-Allylmercapturic acid
precursor
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
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 Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Gamma-glutamyl-S-allyl-L-cysteine | Miscellaneous phytochemicals | Not Available | Not Available | Show Food Phytochemical |
S-allylcysteine | Miscellaneous phytochemicals | Not Available | Not Available | Show Food Phytochemical |
Garlic sulphur-containing compounds | Miscellaneous phytochemicals | Not Available | Not Available | Show 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
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Gamma-glutamyl-S-allyl-L-cysteine | Garlic | Vegetables, Onion-family | Show | ||
S-allylcysteine | Garlic | Vegetables, Onion-family | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Gamma-glutamyl-S-allyl-L-cysteine | S-Allylmercapturic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C8H13NO3S | 203.061614457 | Publications | |||
S-allylcysteine | S-Allylmercapturic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C8H13NO3S | 203.061614457 | Publications | |||
Garlic sulphur-containing compounds | S-Allylmercapturic acid | human | urine | Not Available | Not Available | Not Available | Not Available | C8H13NO3S | 203.061614457 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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