| Common Name |
Isoleucyl-Aspartate
| Description |
Isoleucyl-Aspartate is a dipeptide composed of isoleucine and aspartate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB28903 (Isoleucyl-Aspartate)
| Synonyms |
| Value |
Source |
I-D dipeptideHMDB
ID dipeptideHMDB
Ile-aspHMDB
Isoleucine aspartate dipeptideHMDB
Isoleucine-aspartate dipeptideHMDB
IsoleucylaspartateHMDB
L-Isoleucyl-L-aspartateHMDB
| Chemical Formlia |
C10H18N2O5
| Average Molecliar Weight |
246.2603
| Monoisotopic Molecliar Weight |
246.121571696
| IUPAC Name |
2-(2-amino-3-methylpentanamido)butanedioic acid
| Traditional Name |
2-(2-amino-3-methylpentanamido)butanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
CCC(C)C(N)C(=O)NC(CC(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
| InChI Key |
WKXVAXOSIPTXEC-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Dipeptides
| Alternative Parents |
Aspartic acid and derivatives
Isoleucine and derivatives
Acyl homoserines
N-acyl-alpha amino acids
Alpha amino acid amides
Branched fatty acids
N-acyl amines
Dicarboxylic acids and derivatives
Secondary carboxylic acid amides
Amino acids
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
Organic oxides
Organopnictogen compounds
Monoalkylamines
| Substituents |
Alpha-dipeptide
Isoleucine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.0Extrapolated
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility7.57 mg/mLALOGPS
logP-2.7ALOGPS
logP-2.8ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.43 m3·mol-1ChemAxon
Polarizability24.35 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| 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 |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB28903
| Metagene Link |
HMDB28903
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: GSK682753A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Sucov HM, Benson S, Robinson JJ, Britten RJ, Wilt F, Davidson EH: A lineage-specific gene encoding a major matrix protein of the sea urchin embryo spicule. II. Structure of the gene and derived sequence of the protein. Dev Biol. 1987 Apr;120(2):507-19. [PubMed:3030858 ]
|
PMID: 20007849
