| Common Name |
L-N-(3-Carboxypropyl)glutamine
| Description |
L-N-(3-Carboxypropyl)glutamine is found in root vegetables. L-N-(3-Carboxypropyl)glutamine is a constituent of beet.L-N-(3-Carboxypropyl)glutamine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29393 (L-N-(3-Carboxypropyl)glutamine)
| Synonyms |
| Value |
Source |
S-N-(3-Carboxypropyl)glutamineHMDB
| Chemical Formlia |
C9H16N2O5
| Average Molecliar Weight |
232.2337
| Monoisotopic Molecliar Weight |
232.105921632
| IUPAC Name |
2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid
| Traditional Name |
2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid
| CAS Registry Number |
3183-72-0
| SMILES |
NC(CCC(O)=NCCCC(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)
| InChI Key |
MKYPKZSGLSOGLL-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resliting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Glutamine and derivatives
| Alternative Parents |
Gamma amino acids and derivatives
Alpha amino acids
N-acyl amines
Fatty acids and conjugates
Dicarboxylic acids and derivatives
Secondary carboxylic acid amides
Amino acids
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Glutamine or derivatives
Gamma amino acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
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 Point190 – 191 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility12.1 mg/mLALOGPS
logP-3.2ALOGPS
logP-4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.15ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.07 m3·mol-1ChemAxon
Polarizability23.46 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
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 |
FDB000478
| KNApSAcK ID |
Not Available
| Chemspider ID |
315618
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29393
| Metagene Link |
HMDB29393
| METLIN ID |
Not Available
| PubChem Compound |
355553
| PDB ID |
Not Available
| ChEBI ID |
102630
Product: Chebulagic acid
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: 1330643
