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Showing metabocard for 2H-Pyran-2-one (HMDB0245765)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:49:06 UTC
Update Date2021-09-26 22:54:25 UTC
HMDB IDHMDB0245765
Secondary Accession NumbersNone
Metabolite Identification
Common Name2H-Pyran-2-one
Description2H-Pyran-2-one, also known as alpha-pyrone or 2-oxo-2H-pyran, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review a significant number of articles have been published on 2H-Pyran-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-pyran-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-Pyran-2-one 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 HMDB0245765 (2H-Pyran-2-one)


  Mrv1652309112100492D          

  7  7  0  0  0  0            999 V2000
    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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245765 (2H-Pyran-2-one)

HMDB0245765
     RDKit          3D
2H-Pyran-2-one
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5169   -1.0877   -0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.6583   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.6870    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    1.1336    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.2291    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -1.1056   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -1.4856   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    1.3658    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.1921    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.5392    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -1.8096   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
Download

3D SDF for HMDB0245765 (2H-Pyran-2-one)


  Mrv1652309112100492D          

  7  7  0  0  0  0            999 V2000
    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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245765

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H

> <INCHI_KEY>
ZPSJGADGUYYRKE-UHFFFAOYSA-N

> <FORMULA>
C5H4O2

> <MOLECULAR_WEIGHT>
96.085

> <EXACT_MASS>
96.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.640136241610273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-pyran-2-one

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.7460225053333331

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.914700914697197

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.0955

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-pyrone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245765 (2H-Pyran-2-one)

HMDB0245765
     RDKit          3D
2H-Pyran-2-one
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5169   -1.0877   -0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.6583   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.6870    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    1.1336    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.2291    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -1.1056   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -1.4856   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    1.3658    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.1921    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.5392    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -1.8096   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
Download

PDB for HMDB0245765 (2H-Pyran-2-one)

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  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0245765 (2H-Pyran-2-one)

COMPND    HMDB0245765
HETATM    1  O1  UNL     1       2.517  -1.088  -0.207  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.321  -0.658  -0.116  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.043   0.687   0.006  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.252   1.134   0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.295   0.229   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.947  -1.106  -0.044  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.303  -1.486  -0.134  1.00  0.00           O  
HETATM    8  H1  UNL     1       1.884   1.366   0.020  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.462   2.192   0.198  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.344   0.539   0.155  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.767  -1.810  -0.061  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4    8
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
END
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SMILES for HMDB0245765 (2H-Pyran-2-one)

O=C1OC=CC=C1
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INCHI for HMDB0245765 (2H-Pyran-2-one)

InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-oxo-2H-PyranChEBI
2-PyranoneChEBI
2-PyroneChEBI
5-Hydroxy-2,4-pentadienoic acid delta-lactoneChEBI
alpha-PyroneChEBI
CoumalinChEBI
Pyran-2-oneChEBI
5-Hydroxy-2,4-pentadienoate delta-lactoneGenerator
5-Hydroxy-2,4-pentadienoate δ-lactoneGenerator
5-Hydroxy-2,4-pentadienoic acid δ-lactoneGenerator
a-PyroneGenerator
Α-pyroneGenerator
Chemical FormulaC5H4O2
Average Molecular Weight96.085
Monoisotopic Molecular Weight96.021129369
IUPAC Name2H-pyran-2-one
Traditional Nameα-pyrone
CAS Registry NumberNot Available
SMILES
O=C1OC=CC=C1
InChI Identifier
InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
InChI KeyZPSJGADGUYYRKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.56ALOGPS
logP0.75ChemAxon
logS-0.21ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.1 m³·mol⁻¹ChemAxon
Polarizability8.64 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]+117.24430932474
DeepCCS[M-H]-115.02630932474
DeepCCS[M-2H]-150.91530932474
DeepCCS[M+Na]+125.60530932474
AllCCS[M+H]+117.832859911
AllCCS[M+H-H2O]+112.532859911
AllCCS[M+NH4]+122.732859911
AllCCS[M+Na]+124.132859911
AllCCS[M-H]-115.232859911
AllCCS[M+Na-2H]-118.232859911
AllCCS[M+HCOO]-121.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2H-Pyran-2-oneO=C1OC=CC=C11464.2Standard polar33892256
2H-Pyran-2-oneO=C1OC=CC=C1865.8Standard non polar33892256
2H-Pyran-2-oneO=C1OC=CC=C1953.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2H-Pyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-2122efd0d906839778412021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2H-Pyran-2-one 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 - 2H-Pyran-2-one 10V, Positive-QTOFsplash10-0uxu-9000000000-adad4502f3f05c6e35c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Pyran-2-one 20V, Positive-QTOFsplash10-0f6x-9000000000-9cc96c9ec97adac2401b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Pyran-2-one 40V, Positive-QTOFsplash10-0udi-9000000000-788b10d701f0e91aa37e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Pyran-2-one 10V, Negative-QTOFsplash10-0ufr-9000000000-920886e3f30fc47957a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Pyran-2-one 20V, Negative-QTOFsplash10-014i-9000000000-d4f1d2f2758064c7773a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2H-Pyran-2-one 40V, Negative-QTOFsplash10-014i-9000000000-f84f14458cbcb787f85e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR1H NMR Spectrum (1D, 200 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 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 NMR1H NMR Spectrum (1D, 400 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, 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 NMR13C NMR Spectrum (1D, 600 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, 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDC00010361
Chemspider ID61462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68154
PDB IDNot Available
ChEBI ID37965
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1181231
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 ]