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Showing metabocard for 2-Azetidinone (HMDB0248795)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:14:40 UTC
Update Date2021-09-26 22:59:16 UTC
HMDB IDHMDB0248795
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Azetidinone
Description2-Azetidinone, also known as beta-propiolactam, belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. Based on a literature review a significant number of articles have been published on 2-Azetidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-azetidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Azetidinone 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 HMDB0248795 (2-Azetidinone)

  Mrv1652309112104142D          

  5  5  0  0  0  0            999 V2000
    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 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
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   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
  4  5  2  0  0  0  0
M  END
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3D MOL for HMDB0248795 (2-Azetidinone)

HMDB0248795
     RDKit          3D
2-Azetidinone
 10 10  0  0  0  0  0  0  0  0999 V2000
    0.4548    2.2195    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.0571    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.1979   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.9432    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.0040   -0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.2581    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.3287   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -1.3427    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.7189   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -0.0605   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0248795 (2-Azetidinone)

  Mrv1652309112104142D          

  5  5  0  0  0  0            999 V2000
    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 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
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   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
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248795

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)

> <INCHI_KEY>
MNFORVFSTILPAW-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.079

> <EXACT_MASS>
71.037113785

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.000825200460022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azetidin-2-one

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-0.8682705033333333

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.497577816568487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708707334278152

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
17.5029

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azetidinone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248795 (2-Azetidinone)

HMDB0248795
     RDKit          3D
2-Azetidinone
 10 10  0  0  0  0  0  0  0  0999 V2000
    0.4548    2.2195    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.0571    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.1979   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.9432    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.0040   -0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.2581    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.3287   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -1.3427    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.7189   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -0.0605   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0248795 (2-Azetidinone)

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       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  N   UNK     0      -0.319   0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.770   3.399   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    1    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0248795 (2-Azetidinone)

COMPND    HMDB0248795
HETATM    1  O1  UNL     1       0.455   2.220   0.619  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.247   1.057   0.193  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.916   0.198  -0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.035  -0.943   0.056  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.095   0.004  -0.230  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.649   0.258   0.733  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.394   0.329  -1.072  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.037  -1.343   1.094  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.016  -1.719  -0.716  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.073  -0.060  -0.593  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4    6    7
CONECT    4    5    8    9
CONECT    5   10
END
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SMILES for HMDB0248795 (2-Azetidinone)

O=C1CCN1
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INCHI for HMDB0248795 (2-Azetidinone)

InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
beta-PropiolactamChEBI
PropiolactamChEBI
b-PropiolactamGenerator
Β-propiolactamGenerator
4-Carboxy-2-azetidinoneHMDB
AzetidinoneHMDB
2-AzetidinoneChEBI
Chemical FormulaC3H5NO
Average Molecular Weight71.079
Monoisotopic Molecular Weight71.037113785
IUPAC Nameazetidin-2-one
Traditional Name2-azetidinone
CAS Registry NumberNot Available
SMILES
O=C1CCN1
InChI Identifier
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
InChI KeyMNFORVFSTILPAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCyclic carboximidic acids
Alternative Parents
Substituents
  • Cyclic carboximidic acid
  • Lactim
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Chemspider ID120480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBeta-lactam
METLIN IDNot Available
PubChem Compound136721
PDB IDNot Available
ChEBI ID327119
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 ]