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Showing metabocard for 2-Ethenyl-1-oxidopyridin-1-ium (HMDB0245108)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:12:45 UTC
Update Date2021-09-26 22:53:21 UTC
HMDB IDHMDB0245108
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethenyl-1-oxidopyridin-1-ium
Description2-ethenyl-1λ⁵-pyridin-1-one belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine. Based on a literature review very few articles have been published on 2-ethenyl-1λ⁵-pyridin-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethenyl-1-oxidopyridin-1-ium is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethenyl-1-oxidopyridin-1-ium 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 HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)


  Mrv1652309112100132D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
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3D MOL for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

HMDB0245108
     RDKit          3D
2-Ethenyl-1-oxidopyridin-1-ium
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.6875   -0.6847   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    0.2989    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.1855   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.9683   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.0531   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.0529   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.2014   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.2551    0.1071 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2159    2.4183    0.5197 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3476   -1.6416   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.5713    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    1.2685    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.8598   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.9866   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.0147   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.0700    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  CHG  2   8   1   9  -1
M  END
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3D SDF for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)


  Mrv1652309112100132D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
HMDB0245108

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+]1=CC=CC=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2

> <INCHI_KEY>
XWRBMHSLXKNRJX-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.139

> <EXACT_MASS>
121.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.452834962667282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenylpyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.5175173993333335

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.146253170430535

> <JCHEM_POLAR_SURFACE_AREA>
26.939999999999998

> <JCHEM_REFRACTIVITY>
36.7021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenylpyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

HMDB0245108
     RDKit          3D
2-Ethenyl-1-oxidopyridin-1-ium
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.6875   -0.6847   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    0.2989    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.1855   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.9683   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.0531   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.0529   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.2014   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.2551    0.1071 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2159    2.4183    0.5197 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3476   -1.6416   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.5713    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    1.2685    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.8598   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.9866   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.0147   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.0700    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  CHG  2   8   1   9  -1
M  END
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PDB for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

COMPND    HMDB0245108
HETATM    1  C1  UNL     1      -2.688  -0.685  -0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.875   0.299   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.439   0.186  -0.105  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.180  -0.968  -0.517  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.560  -1.053  -0.709  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.351   0.053  -0.482  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.713   1.201  -0.070  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.387   1.255   0.107  1.00  0.00           N1+
HETATM    9  O1  UNL     1      -0.216   2.418   0.520  1.00  0.00           O1-
HETATM   10  H1  UNL     1      -2.348  -1.642  -0.407  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.739  -0.571   0.074  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.283   1.268   0.435  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.389  -1.860  -0.708  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.011  -1.987  -1.036  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.432   0.015  -0.624  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.343   2.070   0.108  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
END
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SMILES for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

[O-][N+]1=CC=CC=C1C=C
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INCHI for HMDB0245108 (2-Ethenyl-1-oxidopyridin-1-ium)

InChI=1S/C7H7NO/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
KexipingMeSH
N-Oxide, poly-2-vinylpyridineMeSH
N-Oxide, polyvinylpyridineMeSH
Poly 2 vinylpyridine N oxideMeSH
Poly-2-vinylpyridine N-oxideMeSH
PolyvinoxideMeSH
Polyvinylpyridine N oxideMeSH
Polyvinylpyridine N-oxideMeSH
Chemical FormulaC7H7NO
Average Molecular Weight121.139
Monoisotopic Molecular Weight121.052763849
IUPAC Name2-ethenylpyridin-1-ium-1-olate
Traditional Name2-ethenylpyridin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
[O-][N+]1=CC=CC=C1C=C
InChI Identifier
InChI=1S/C7H7NO/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
InChI KeyXWRBMHSLXKNRJX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinium derivatives
Direct ParentPyridinium derivatives
Alternative Parents
Substituents
  • Pyridinium
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-0.33ALOGPS
logP0.52ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)1.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.94 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.7 m³·mol⁻¹ChemAxon
Polarizability12.45 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]+120.66630932474
DeepCCS[M-H]-118.16330932474
DeepCCS[M-2H]-153.88130932474
DeepCCS[M+Na]+128.34330932474
AllCCS[M+H]+122.332859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.332859911
AllCCS[M-H]-120.932859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-125.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethenyl-1-oxidopyridin-1-ium[O-][N+]1=CC=CC=C1C=C1485.9Standard polar33892256
2-Ethenyl-1-oxidopyridin-1-ium[O-][N+]1=CC=CC=C1C=C988.1Standard non polar33892256
2-Ethenyl-1-oxidopyridin-1-ium[O-][N+]1=CC=CC=C1C=C1229.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethenyl-1-oxidopyridin-1-ium GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9500000000-270e8cf4e36dab9feaca2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethenyl-1-oxidopyridin-1-ium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDNot Available
Chemspider ID23158
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]