| Common Name |
N-Acetyldjenkolic acid
| Description |
N-Acetyldjenkolic acid is isolated from Acacia farnesiana (sweet acacia) N-Acetyldjenkolic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29421 (N-Acetyldjenkolic acid)
| Synonyms |
Not Available
| Chemical Formlia |
C9H16N2O5S2
| Average Molecliar Weight |
296.364
| Monoisotopic Molecliar Weight |
296.050063012
| IUPAC Name |
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}slifanyl)methyl]slifanyl}propanoic acid
| Traditional Name |
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}slifanyl)methyl]slifanyl}propanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CC(O)=NC(CSCSCC(N)C(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
| InChI Key |
KXLLUVVNYPFZTI-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
N-acyl-alpha amino acids
| Alternative Parents |
Cysteine and derivatives
Alpha amino acids
Dicarboxylic acids and derivatives
Dithioacetals
Acetamides
Secondary carboxylic acid amides
Amino acids
Slifenyl compounds
Dialkylthioethers
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Thioacetal
Acetamide
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Dialkylthioether
Slifenyl compound
Thioether
Organic nitrogen compound
Organoslifur compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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 Point170 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.22 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.94 m3·mol-1ChemAxon
Polarizability29.96 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 |
FDB000519
| 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 |
HMDB29421
| Metagene Link |
HMDB29421
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Imazamox
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: 10877531
