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Showing metabocard for 5-ethyl-(3H)-furan-2-one (HMDB0303887)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:23:59 UTC
Update Date2021-09-24 05:23:59 UTC
HMDB IDHMDB0303887
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-ethyl-(3H)-furan-2-one
Description2(3H)-Furanone, 5-ethyl- belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on 2(3H)-Furanone, 5-ethyl-.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303887 (5-ethyl-(3H)-furan-2-one)


  Mrv1533007131514002D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

HMDB0303887
     RDKit          3D
5-ethyl-(3H)-furan-2-one
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2500   -0.4417    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.7880   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.4446   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -0.7576    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.6161   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.8355   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.4658   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    1.4237   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.0763    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.9254   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.1409    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.5522    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    1.2374   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.6712    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.8992    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.2189   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0303887 (5-ethyl-(3H)-furan-2-one)


  Mrv1533007131514002D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303887

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3H,2,4H2,1H3

> <INCHI_KEY>
WWAGWEFPCZVKGN-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.610532899231064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2,3-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.7563921223333331

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.040792629328145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.21359656418859

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.744300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3H-furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

HMDB0303887
     RDKit          3D
5-ethyl-(3H)-furan-2-one
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2500   -0.4417    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.7880   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.4446   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -0.7576    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.6161   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.8355   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.4658   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    1.4237   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.0763    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.9254   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.1409    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.5522    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    1.2374   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.6712    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.8992    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.2189   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    2    3    8                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

COMPND    HMDB0303887
HETATM    1  C1  UNL     1       2.250  -0.442   0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.411   0.788  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.053   0.445  -0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.582  -0.758   0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.052  -0.616  -0.054  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.272   0.836  -0.252  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.348   1.466  -0.402  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.017   1.424  -0.245  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.256  -0.076   0.566  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.425  -0.925  -0.776  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.813  -1.141   0.946  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.545   1.552   0.790  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.643   1.237  -0.993  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.015  -1.671   0.213  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.545  -0.899   0.903  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.459  -1.219  -0.899  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7    7    8
END
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SMILES for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

CCC1=CCC(=O)O1
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INCHI for HMDB0303887 (5-ethyl-(3H)-furan-2-one)

InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3H,2,4H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H8O2
Average Molecular Weight112.128
Monoisotopic Molecular Weight112.052429498
IUPAC Name5-ethyl-2,3-dihydrofuran-2-one
Traditional Name5-ethyl-3H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCC1=CCC(=O)O1
InChI Identifier
InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3H,2,4H2,1H3
InChI KeyWWAGWEFPCZVKGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP1.38ALOGPS
logP0.76ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)16.04ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.74 m³·mol⁻¹ChemAxon
Polarizability11.61 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
AllCCS[M+H]+122.62932859911
AllCCS[M+H-H2O]+117.69732859911
AllCCS[M+Na]+128.56632859911
AllCCS[M+NH4]+127.23632859911
AllCCS[M-H]-123.32832859911
AllCCS[M+Na-2H]-125.84132859911
AllCCS[M+HCOO]-128.64232859911
DeepCCS[M+H]+125.9730932474
DeepCCS[M-H]-123.85230932474
DeepCCS[M-2H]-159.92230932474
DeepCCS[M+Na]+134.38330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 10V, Positive-QTOFsplash10-03di-4900000000-1d28cc5b55615531b2c32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 20V, Positive-QTOFsplash10-0006-9100000000-1fd94d126b21dddd7bd22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 40V, Positive-QTOFsplash10-0udi-9000000000-d4da81d37e88182338a22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 10V, Negative-QTOFsplash10-03di-2900000000-abfb050564fd3030c83d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 20V, Negative-QTOFsplash10-03xr-9800000000-d6d3573836eaf4c1c67d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 40V, Negative-QTOFsplash10-0006-9000000000-9a5cdc4ebbe705ea73412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 10V, Positive-QTOFsplash10-01ot-9300000000-ffe92a5ee9224cbecaa42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 20V, Positive-QTOFsplash10-0pvr-9000000000-5ff73c24f2f0602b86242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 40V, Positive-QTOFsplash10-0f76-9000000000-f0314470508171f612b12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 10V, Negative-QTOFsplash10-03di-0900000000-629a9d100feb9819b12d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 20V, Negative-QTOFsplash10-08fu-9400000000-5e7c0725351896e39aa72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-ethyl-(3H)-furan-2-one 40V, Negative-QTOFsplash10-0006-9000000000-b4eb25b05ac47c5bef802021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029727
KNApSAcK IDNot Available
Chemspider ID248199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound281853
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 ReferencesNot Available