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Showing metabocard for 5-Methyl-3(2H)-furanone (HMDB0303258)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:33:59 UTC
Update Date2021-09-24 00:33:59 UTC
HMDB IDHMDB0303258
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methyl-3(2H)-furanone
Description5-methyl-2,3-dihydrofuran-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on 5-methyl-2,3-dihydrofuran-3-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303258 (5-Methyl-3(2H)-furanone)


  Mrv1533007131513492D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303258 (5-Methyl-3(2H)-furanone)

HMDB0303258
     RDKit          3D
5-Methyl-3(2H)-furanone
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0693   -0.1923    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.0910    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.0232   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.7099   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.5496   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.7734    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.1825    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.7207   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.3374    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.1151   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.0034   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.2264   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.0888    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0303258 (5-Methyl-3(2H)-furanone)


  Mrv1533007131513492D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303258

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2/c1-4-2-5(6)3-7-4/h2H,3H2,1H3

> <INCHI_KEY>
DFZCBMOGIYUCLI-UHFFFAOYSA-N

> <FORMULA>
C5H6O2

> <MOLECULAR_WEIGHT>
98.101

> <EXACT_MASS>
98.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.648912108391883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.15865613299999987

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75765889494352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.811207533826436

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.8314

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303258 (5-Methyl-3(2H)-furanone)

HMDB0303258
     RDKit          3D
5-Methyl-3(2H)-furanone
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0693   -0.1923    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.0910    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.0232   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.7099   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.5496   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.7734    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.1825    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.7207   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.3374    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.1151   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.0034   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.2264   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.0888    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0303258 (5-Methyl-3(2H)-furanone)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0303258 (5-Methyl-3(2H)-furanone)

COMPND    HMDB0303258
HETATM    1  C1  UNL     1       2.069  -0.192   0.029  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.584  -0.091   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.121   1.023  -0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.544   0.710  -0.051  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.479   1.550  -0.096  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.624  -0.773   0.053  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.276  -1.182   0.150  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.501   0.721  -0.411  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.463  -0.337   1.058  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.364  -1.115  -0.531  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.322   2.003  -0.202  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.063  -1.226  -0.884  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.198  -1.089   0.953  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    5    6
CONECT    6    7   12   13
END
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SMILES for HMDB0303258 (5-Methyl-3(2H)-furanone)

CC1=CC(=O)CO1
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INCHI for HMDB0303258 (5-Methyl-3(2H)-furanone)

InChI=1S/C5H6O2/c1-4-2-5(6)3-7-4/h2H,3H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H6O2
Average Molecular Weight98.101
Monoisotopic Molecular Weight98.036779433
IUPAC Name5-methyl-2,3-dihydrofuran-3-one
Traditional Name5-methyl-2H-furan-3-one
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)CO1
InChI Identifier
InChI=1S/C5H6O2/c1-4-2-5(6)3-7-4/h2H,3H2,1H3
InChI KeyDFZCBMOGIYUCLI-UHFFFAOYSA-N
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
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-0.11ALOGPS
logP0.16ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.83 m³·mol⁻¹ChemAxon
Polarizability9.65 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]+118.24832859911
AllCCS[M+H-H2O]+113.14632859911
AllCCS[M+Na]+124.39432859911
AllCCS[M+NH4]+123.01632859911
AllCCS[M-H]-118.85732859911
AllCCS[M+Na-2H]-121.92232859911
AllCCS[M+HCOO]-125.31832859911
DeepCCS[M+H]+127.90730932474
DeepCCS[M-H]-125.92930932474
DeepCCS[M-2H]-161.9330932474
DeepCCS[M+Na]+136.46830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methyl-3(2H)-furanone,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CO11021.3Semi standard non polar33892256
5-Methyl-3(2H)-furanone,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CO11052.8Standard non polar33892256
5-Methyl-3(2H)-furanone,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CO11192.5Standard polar33892256
5-Methyl-3(2H)-furanone,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CO11273.1Semi standard non polar33892256
5-Methyl-3(2H)-furanone,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CO11261.9Standard non polar33892256
5-Methyl-3(2H)-furanone,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CO11397.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 10V, Positive-QTOFsplash10-0002-9000000000-2e952604d87c9e7de0cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 20V, Positive-QTOFsplash10-0002-9000000000-36a4fb2b7705cdae5b372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 40V, Positive-QTOFsplash10-00kg-9000000000-0f17e783788c092d129a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 10V, Negative-QTOFsplash10-0002-9000000000-8304a3b946d1c2d91e562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 20V, Negative-QTOFsplash10-0005-9000000000-314d013cbf95329260352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 40V, Negative-QTOFsplash10-014i-9000000000-1fb01382020de6c60c782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 10V, Positive-QTOFsplash10-052b-9000000000-a50893c729d3b811ce862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 20V, Positive-QTOFsplash10-000i-9000000000-5f93c5c2d92ff01e1b0a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 40V, Positive-QTOFsplash10-000l-9000000000-d89dbd5a39cbaedd75d12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 10V, Negative-QTOFsplash10-0002-9000000000-1d422a441afeaef289cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 20V, Negative-QTOFsplash10-00kb-9000000000-24f1e668763cdf3413dd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-3(2H)-furanone 40V, Negative-QTOFsplash10-05uf-9000000000-702f7141f71bdf2bdc632021-10-21Wishart 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 IDFDB009831
KNApSAcK IDNot Available
Chemspider ID10431431
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 ReferencesNot Available