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Showing metabocard for Azetidine (HMDB0248796)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:14:43 UTC
Update Date2021-09-26 22:59:16 UTC
HMDB IDHMDB0248796
Secondary Accession NumbersNone
Metabolite Identification
Common NameAzetidine
Descriptionazetidine, also known as azacyclobutane or trimethylenimine, belongs to the class of organic compounds known as azetidines. These are organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom. Based on a literature review very few articles have been published on azetidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azetidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azetidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248796 (Azetidine)


  Mrv1652309112104152D          

  4  4  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0248796 (Azetidine)

HMDB0248796
     RDKit          3D
Azetidine
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.1419   -1.0109   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.0202   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.9294   -0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.2520    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.3371   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.7650    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.4105    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.2302   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.9212   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.2676   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.5423    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0248796 (Azetidine)


  Mrv1652309112104152D          

  4  4  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248796

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CNC1

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2

> <INCHI_KEY>
HONIICLYMWZJFZ-UHFFFAOYSA-N

> <FORMULA>
C3H7N

> <MOLECULAR_WEIGHT>
57.096

> <EXACT_MASS>
57.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.840600415258743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azetidine

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.30444367600000005

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.769792238993997

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
17.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azetidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248796 (Azetidine)

HMDB0248796
     RDKit          3D
Azetidine
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.1419   -1.0109   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.0202   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.9294   -0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.2520    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.3371   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.7650    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.4105    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.2302   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.9212   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.2676   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.5423    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0248796 (Azetidine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.770  -0.319   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    1                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    8    0
END
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3D PDB for HMDB0248796 (Azetidine)

COMPND    HMDB0248796
HETATM    1  C1  UNL     1       0.142  -1.011  -0.094  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.997   0.020  -0.071  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.006   0.929  -0.668  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.932   0.252   0.246  1.00  0.00           C  
HETATM    5  H1  UNL     1       0.330  -1.337  -1.122  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.096  -1.765   0.683  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.208   0.410   0.955  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.841  -0.230  -0.695  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.146   1.921  -0.474  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.965   0.268  -0.063  1.00  0.00           H  
HETATM   11  H7  UNL     1       0.734   0.542   1.302  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    4    9
CONECT    4   10   11
END
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SMILES for HMDB0248796 (Azetidine)

C1CNC1
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INCHI for HMDB0248796 (Azetidine)

InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AzacyclobutaneChEBI
Trimethylene imineChEBI
TrimethylenimineChEBI
1,3-PropylenimineMeSH
Chemical FormulaC3H7N
Average Molecular Weight57.096
Monoisotopic Molecular Weight57.057849229
IUPAC Nameazetidine
Traditional Nameazetidine
CAS Registry NumberNot Available
SMILES
C1CNC1
InChI Identifier
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
InChI KeyHONIICLYMWZJFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azetidines. These are organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzetidines
Sub ClassNot Available
Direct ParentAzetidines
Alternative Parents
Substituents
  • Azetidine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.31ALOGPS
logP-0.3ChemAxon
logS0.97ALOGPS
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.59 m³·mol⁻¹ChemAxon
Polarizability6.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.06930932474
DeepCCS[M-H]-118.00430932474
DeepCCS[M-2H]-153.81330932474
DeepCCS[M+Na]+128.25730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AzetidineC1CNC1929.6Standard polar33892256
AzetidineC1CNC1581.0Standard non polar33892256
AzetidineC1CNC1560.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Azetidine,1TMS,isomer #1C[Si](C)(C)N1CCC1800.8Semi standard non polar33892256
Azetidine,1TMS,isomer #1C[Si](C)(C)N1CCC1810.2Standard non polar33892256
Azetidine,1TMS,isomer #1C[Si](C)(C)N1CCC11076.9Standard polar33892256
Azetidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC11028.1Semi standard non polar33892256
Azetidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC11027.5Standard non polar33892256
Azetidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC11272.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Azetidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-19dcdc526948317f95502021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azetidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 10V, Positive-QTOFsplash10-0a4i-9000000000-130f8f9626a6746e16552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 20V, Positive-QTOFsplash10-0a4i-9000000000-3e8051bcfb24bdf8708c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 40V, Positive-QTOFsplash10-0a4l-9000000000-58e022c07a344243513b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 10V, Negative-QTOFsplash10-0a4i-9000000000-6476eb1ab37f3ee1988b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 20V, Negative-QTOFsplash10-0a4i-9000000000-6476eb1ab37f3ee1988b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azetidine 40V, Negative-QTOFsplash10-0a4i-9000000000-f70951059742cfda06f22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00001343
Chemspider ID9993
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzetidine
METLIN IDNot Available
PubChem Compound10422
PDB IDNot Available
ChEBI ID30968
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]