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(S)-2-Azetidinecarboxylic acid (FDB000783)

Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2020-02-24 19:10:14 UTC
Primary IDFDB000783
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-2-Azetidinecarboxylic acid
Description(S)-2-Azetidinecarboxylic acid belongs to the class of organic compounds 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) (S)-2-Azetidinecarboxylic acid exists in all living organisms, ranging from bacteria to humans (S)-2-Azetidinecarboxylic acid has been detected, but not quantified in, common beets (Beta vulgaris) and red beetroots (Beta vulgaris var. rubra). This could make (S)-2-azetidinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (S)-2-Azetidinecarboxylic acid.
CAS Number2133-34-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility381 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.42 m³·mol⁻¹ChemAxon
Polarizability9.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H7NO2
IUPAC nameazetidine-2-carboxylic acid
InChI IdentifierInChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
InChI KeyIADUEWIQBXOCDZ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1CCN1
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
Classification
Description Belongs to the class of organic compounds 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
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
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.52%; H 6.98%; N 13.85%; O 31.65%DFC
Melting Point217 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -108 (c, 3.6 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-2-Azetidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9000000000-282fcbc9cd73acf90720Spectrum
Predicted GC-MS(S)-2-Azetidinecarboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9500000000-65dc2b9853e23da27c91Spectrum
Predicted GC-MS(S)-2-Azetidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-2-Azetidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-9700000000-5bf59a7ad9863ad20dfd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-9a0c32facebe41c5980b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-09b10757f5ff28dc31122015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-6900000000-1199c00db0a279697de52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9300000000-40ae623a8c544c6af4fa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-9000000000-d9c3088be6fc2241606c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-f1a8633b2912c9d4417e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-124871f8bc48db6fd69f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-7f176ad4e507516b98042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-9600000000-d362e9c56f089d4f13312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9100000000-54a524194f66fbbfa91a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID16360
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17288
Pubchem Substance IDNot Available
ChEBI ID6198
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29615
CRC / DFC (Dictionary of Food Compounds) IDBHF34-R:BHF36-T
EAFUS IDNot Available
Dr. Duke IDL-AZETIDINE-2-CARBOXYLIC-ACID
BIGG IDNot Available
KNApSAcK IDC00001343
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti mutagenicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).