| Common Name |
Serinyl-Isoleucine
| Description |
Serinyl-Isoleucine is a dipeptide composed of serine and isoleucine. 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 HMDB29042 (Serinyl-Isoleucine)
| Synonyms |
| Value |
Source |
L-Serinyl-L-isoleucineHMDB
S-I dipeptideHMDB
Ser-ileHMDB
Serine isoleucine dipeptideHMDB
Serine-isoleucine dipeptideHMDB
SerinylisoleucineHMDB
SI dipeptideHMDB
| Chemical Formlia |
C9H18N2O4
| Average Molecliar Weight |
218.2502
| Monoisotopic Molecliar Weight |
218.126657074
| IUPAC Name |
2-(2-amino-3-hydroxypropanamido)-3-methylpentanoic acid
| Traditional Name |
2-(2-amino-3-hydroxypropanamido)-3-methylpentanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CCC(C)C(NC(=O)C(N)CO)C(O)=O
| InChI Identifier |
InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
| InChI Key |
BXLYSRPHVMCOPS-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 |
Isoleucine and derivatives
N-acyl-alpha amino acids
Serine and derivatives
Alpha amino acid amides
Hydroxy fatty acids
Methyl-branched fatty acids
Secondary carboxylic acid amides
Amino acids
Carboxylic acids
Monocarboxylic acids and derivatives
Monoalkylamines
Hydrocarbon derivatives
Organic oxides
Carbonyl compounds
Organopnictogen compounds
Primary alcohols
| Substituents |
Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organooxygen compound
Primary alcohol
Primary 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-3.09Extrapolated
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility68.1 mg/mLALOGPS
logP-2.4ALOGPS
logP-3.1ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.94 m3·mol-1ChemAxon
Polarizability22.41 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 |
HMDB29042
| Metagene Link |
HMDB29042
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Cebranopadol ((1α,4α)stereoisomer)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 17360345
