Gamma-glutamyl-S-allyl-L-cysteine
precursor
Showing entry for Gamma-glutamyl-S-allyl-L-cysteine
Identification
- PhytoHub ID
- PHUB001851
- Name
- Gamma-glutamyl-S-allyl-L-cysteine
- Systematic Name
- Not Available
- Synonyms
- GAC
- L-γ-Glutamyl-S-allyl-L-cysteine
- CAS Number
- Not Available
- Average Mass
- 290.33
- Monoisotopic Mass
- 290.093642862
- Chemical Formula
- C11H18N2O5S
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid
- InChI Key
- FUTHBNRZCFKVQZ-YUMQZZPRSA-N
- InChI Identifier
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
- SMILES
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC=C)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.55e+00 g/l
- LogS (ALOGPS)
- -1.91
- LogP (ALOGPS)
- -2.67
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 10
- Polar Surface Area
- 129.72
- Refractivity
- 70.1743
- Polarizability
- 29.078919028633976
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 9.312056198069042
- pKa (strongest acidic)
- 1.7778738380774473
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
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
- Dipeptides
- Alternative Parent Names
- ["Allyl sulfur compounds", "Amino acids", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dicarboxylic acids and derivatives", "Gamma-glutamyl amino acids", "Glutamine and derivatives", "Hydrocarbon derivatives", "L-alpha-amino acids", "Monoalkylamines", "N-acyl amines", "N-acyl-L-alpha-amino acids", "Organic oxides", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Alpha-dipeptide", "Amine", "Amino acid", "Amino acid or derivatives", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dicarboxylic acid or derivatives", "Fatty acyl", "Fatty amide", "Gamma-glutamyl alpha-amino acid", "Glutamine or derivatives", "Hydrocarbon derivative", "L-alpha-amino acid", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "N-acyl-amine", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organosulfur compound", "Primary aliphatic amine", "Primary amine", "Secondary carboxylic acid amide", "Sulfenyl compound", "Thioether"]
Spectra from Online Resources
No spectra information available
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-allylcysteine | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C6H11NO2S | 161.051049772 | Publications | |||
Gamma-glutamyl-S-allyl-L-cysteine | S-Allylmercapturic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C8H13NO3S | 203.061614457 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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