| Common Name |
gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine
| Description |
gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine is found in onion-family vegetables. gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine is a constituent of onion (Allium cepa) and garlic (Allium sativum).gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid moleclies (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29394 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)
| Synonyms |
Not Available
| Chemical Formlia |
C14H23N3O8S
| Average Molecliar Weight |
393.413
| Monoisotopic Molecliar Weight |
393.120585417
| IUPAC Name |
2-amino-4-({2-[(2-carboxy-2-methylethyl)slifanyl]-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)butanoic acid
| Traditional Name |
2-amino-4-({2-[(2-carboxy-2-methylethyl)slifanyl]-1-(carboxymethylcarbamoyl)ethyl}carbamoyl)butanoic acid
| CAS Registry Number |
6710-22-1
| SMILES |
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)
| InChI Key |
JQWABENXVMJJMW-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Oligopeptides
| Alternative Parents |
Gamma-glutamyl peptides
Glutamine and derivatives
N-acyl-alpha amino acids
Alpha amino acid amides
Cysteine and derivatives
Alpha amino acids
Tricarboxylic acids and derivatives
N-acyl amines
Secondary carboxylic acid amides
Amino acids
Slifenyl compounds
Carboxylic acids
Dialkylthioethers
Hydrocarbon derivatives
Carbonyl compounds
Monoalkylamines
Organic oxides
Organopnictogen compounds
| Substituents |
Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Thioether
Slifenyl compound
Dialkylthioether
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Organooxygen compound
Organoslifur compound
Primary amine
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility2.12 mg/mLALOGPS
logP-2.9ALOGPS
logP-4.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area196.12 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity89.17 m3·mol-1ChemAxon
Polarizability38.15 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000479
| KNApSAcK ID |
Not Available
| Chemspider ID |
14764557
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29394
| Metagene Link |
HMDB29394
| METLIN ID |
Not Available
| PubChem Compound |
20140672
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Gracillin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 28230181
