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Showing NP-Card for Oxolan-3-one (NP0086986)

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Record Information
Version2.0
Created at2022-05-11 16:36:33 UTC
Updated at2022-05-11 16:36:33 UTC
NP-MRD IDNP0086986
Secondary Accession NumbersNone
Natural Product Identification
Common NameOxolan-3-one
DescriptionOxolan-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Oxolan-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Oxolan-3-one is a urinary organic acid normally found in a healthy pediatric population (PMID: 14708889 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086986 (Oxolan-3-one)

Glycochenodeoxycholic acid 3-glucuronide.mol
  Mrv0541 02231219332D          

  6  6  0  0  0  0            999 V2000
   -1.0473    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0000    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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
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3D MOL for NP0086986 (Oxolan-3-one)

     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1455    1.0194    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.5640    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.8805    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.7806   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.4345   -0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.2782   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.2455    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -1.4924   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.6588    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.6435   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.1066    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    2.2986   -0.3620 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  6  1  0
  6  2  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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3D SDF for NP0086986 (Oxolan-3-one)

Glycochenodeoxycholic acid 3-glucuronide.mol
  Mrv0541 02231219332D          

  6  6  0  0  0  0            999 V2000
   -1.0473    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0000    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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2

> <INCHI_KEY>
JLPJFSCQKHRSQR-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.23539921677959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-3-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.1294999750000002

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.264097614349012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177892652600325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.7885

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofuran-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086986 (Oxolan-3-one)

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PDB for NP0086986 (Oxolan-3-one)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Glycochenodeoxycholic acid 3-glucuronide.mol      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.955   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.490   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.415   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.490  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.955  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.955   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0086986 (Oxolan-3-one)
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SMILES for NP0086986 (Oxolan-3-one)
O=C1CCOC1
Download
INCHI for NP0086986 (Oxolan-3-one)
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
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View in JSmol
Synonyms
ValueSource
3-OxotetrahydrofuranHMDB
Dihydro-3(2H)-furanoneHMDB
Dihydrofuran-3-oneHMDB
Chemical FormulaC4H6O2
Average Mass86.0892 Da
Monoisotopic Mass86.03678 Da
IUPAC Nameoxolan-3-one
Traditional Namedihydrofuran-3-one
CAS Registry NumberNot Available
SMILES
O=C1CCOC1
InChI Identifier
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
InChI KeyJLPJFSCQKHRSQR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentFuranones  
Alternative Parents
Substituents
  • 3-furanone
    • 

  • Tetrahydrofuran
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.77ALOGPS
logP-0.13ChemAxon
logS0.78ALOGPS
pKa (Strongest Acidic)17.26ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.79 m³·mol⁻¹ChemAxon
Polarizability8.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002523  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023023  
KNApSAcK IDNot Available
Chemspider ID461367  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6710  
PubChem Compound529392  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References