| Common Name |
(S)-2-Azetidinecarboxylic acid
| Description |
(S)-2-Azetidinecarboxylic acid is found in common beet. (S)-2-Azetidinecarboxylic acid is present in roots and leaves of Convallaria majalis (lily-of-the-valley). Convallaria majalis is banned by the FDA from food use in the USA(S)-2-Azetidinecarboxylic acid 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 HMDB29615 ((S)-2-Azetidinecarboxylic acid)
| Synonyms |
| Value |
Source |
Azetidine-2-carboxylic acidChEMBL
Azetidine-2-carboxylateGenerator
(S)-2-AzetidinecarboxylateGenerator
(2S)-(-)-Azetidine-2-carboxylic acidHMDB
(2S)-Azetidine-2-carboxylic acidHMDB
(L)-Azetidine-2-carboxylic acidHMDB
(S)-(-)-Azetidine-2-carboxylic acidHMDB
(S)-Azetidine-2-carboxylic acidHMDB
2-Azetidinecarboxylic acid, (S)- (9ci)HMDB
AZCHMDB
AZETIDINE-2-carboxylicacid (L-)HMDB
Azetidinecarboxylic acidHMDB
Azetidyl-2-carboxylic acidHMDB
L-2-Azetidinecarboxylic acidHMDB
L-Azetidine 2-carboxylic acidHMDB
L-Azetidine-2-carboxylic acidHMDB
Acid, azetidine-2-carboxylicMeSH
Acid, azetidinecarboxylicMeSH
Azetidine 2 carboxylic acidMeSH
| Chemical Formlia |
C4H7NO2
| Average Molecliar Weight |
101.1039
| Monoisotopic Molecliar Weight |
101.047678473
| IUPAC Name |
azetidine-2-carboxylic acid
| Traditional Name |
azetidine-2-carboxylic acid
| CAS Registry Number |
2133-34-8
| SMILES |
OC(=O)C1CCN1
| InChI Identifier |
InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
| InChI Key |
IADUEWIQBXOCDZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Alpha amino acids
| Alternative Parents |
Azetidinecarboxylic acids
Amino acids
Monocarboxylic acids and derivatives
Dialkylamines
Carboxylic acids
Azacyclic compounds
Organopnictogen compounds
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Alpha-amino acid
Azetidinecarboxylic acid
Azetidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
amino acid (CHEBI:38108 )
azetidinecarboxylic acid (CHEBI:38108 )
| 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 Point217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility381.0 mg/mLALOGPS
logP-3ALOGPS
logP-3.1ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)10.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.42 m3·mol-1ChemAxon
Polarizability9.66 Å3ChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0ue9-9700000000-5bf59a7ad9863ad20dfdView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0a4i-9100000000-9a0c32facebe41c5980bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0a4i-9000000000-09b10757f5ff28dc3112View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0udi-6900000000-1199c00db0a279697de5View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0zfr-9300000000-40ae623a8c544c6af4faView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0pbc-9000000000-d9c3088be6fc2241606cView in MoNA
| 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 |
FDB000783
| KNApSAcK ID |
C00001343
| Chemspider ID |
16360
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29615
| Metagene Link |
HMDB29615
| METLIN ID |
Not Available
| PubChem Compound |
17288
| PDB ID |
Not Available
| ChEBI ID |
38108
Product: Methoxatin (disodium salt)
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: 25702084