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Showing metabocard for (S)-2-Azetidinecarboxylic acid (HMDB0029615)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:29 UTC
Update Date2023-02-21 17:18:53 UTC
HMDB IDHMDB0029615
Secondary Accession Numbers
  • HMDB29615
Metabolite Identification
Common 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 (S)-2-Azetidinecarboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (S)-2-Azetidinecarboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

Structure #1
  Mrv0541 02241207122D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HMDB0029615
     RDKit          3D
(S)-2-Azetidinecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1669    1.3442   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.5277   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.3347    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.3766   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.5757    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.4998   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.0119   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.8428    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.8131   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.2829    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5753    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1811    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.1081   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.5172    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

Structure #1
  Mrv0541 02241207122D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029615

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.655363943253835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-3.0859776899625446

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7564697108839797

> <JCHEM_PKA_STRONGEST_BASIC>
10.67553586026415

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
23.419700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HMDB0029615
     RDKit          3D
(S)-2-Azetidinecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1669    1.3442   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.5277   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.3347    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.3766   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.5757    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.4998   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.0119   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.8428    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.8131   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.2829    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5753    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1811    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.1081   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.5172    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   3.399   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.319   0.770   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.564   4.169   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.104   4.169   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

COMPND    HMDB0029615
HETATM    1  O1  UNL     1       2.167   1.344  -0.869  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.542   0.528  -0.278  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.240  -0.335   0.553  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.128   0.377  -0.396  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.857   0.576   0.649  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.630  -0.500  -0.022  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.356  -1.012  -0.604  1.00  0.00           N  
HETATM    8  H1  UNL     1       3.019  -0.843   0.051  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.240   0.813  -1.443  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.393   0.283   1.618  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.348   1.575   0.630  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.159  -1.181   0.682  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.230  -0.108  -0.850  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.117  -1.517   0.279  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    7    9
CONECT    5    6   10   11
CONECT    6    7   12   13
CONECT    7   14
END
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SMILES for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

OC(=O)C1CCN1
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INCHI for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H7NO2
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
IUPAC Nameazetidine-2-carboxylic acid
Traditional Nameazetidine-2-carboxylic acid
CAS Registry Number2133-34-8
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 KeyIADUEWIQBXOCDZ-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point217 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility263100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000783
KNApSAcK IDC00001343
Chemspider ID16360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzetidine-2-carboxylic_acid
METLIN IDNot Available
PubChem Compound17288
PDB IDNot Available
ChEBI ID38108
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1142051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .