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Showing metabocard for 2,3-Dihydro-4-methylfuran (HMDB0040584)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:43 UTC
Update Date2023-02-21 17:28:22 UTC
HMDB IDHMDB0040584
Secondary Accession Numbers
  • HMDB40584
Metabolite Identification
Common Name2,3-Dihydro-4-methylfuran
Description2,3-Dihydro-4-methylfuran, also known as 3-methyl-4,5-dihydrofuran, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. 2,3-Dihydro-4-methylfuran has been detected, but not quantified in, root vegetables. This could make 2,3-dihydro-4-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-4-methylfuran.
Structure
Data?1677000502
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040584 (2,3-Dihydro-4-methylfuran)


  Mrv0541 05061311572D          

  6  6  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
   -0.0997    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
    1.2352    0.6294    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040584 (2,3-Dihydro-4-methylfuran)

HMDB0040584
     RDKit          3D
2,3-Dihydro-4-methylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.8646    0.3106    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.2948    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.2441   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    0.8672   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -0.5587   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.8190    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.3677    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.0686   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.3448    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.1796   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.9999   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.9525   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -1.8114    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.6635    1.5261 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0040584 (2,3-Dihydro-4-methylfuran)


  Mrv0541 05061311572D          

  6  6  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
   -0.0997    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
    1.2352    0.6294    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040584

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=COCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
FWGYRFWKBWPRJD-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.391984957896513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2,3-dihydrofuran

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7856872183333332

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7305735606574695

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
24.9286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2,3-dihydrofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040584 (2,3-Dihydro-4-methylfuran)

HMDB0040584
     RDKit          3D
2,3-Dihydro-4-methylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.8646    0.3106    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.2948    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.2441   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    0.8672   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -0.5587   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.8190    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.3677    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.0686   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.3448    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.1796   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.9999   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.9525   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -1.8114    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.6635    1.5261 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

PDB for HMDB0040584 (2,3-Dihydro-4-methylfuran)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0040584 (2,3-Dihydro-4-methylfuran)

COMPND    HMDB0040584
HETATM    1  C1  UNL     1       1.865   0.311   0.264  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.401   0.295   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.347   1.244  -0.433  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.695   0.867  -0.426  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.683  -0.559  -0.445  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.496  -0.819   0.489  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.172  -0.368   1.102  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.400  -0.069  -0.643  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.243   1.345   0.423  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.081   2.180  -0.806  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.589  -1.000  -0.038  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.387  -0.952  -1.446  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.063  -1.811   0.340  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.902  -0.663   1.526  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5
CONECT    5    6   11   12
CONECT    6   13   14
END
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SMILES for HMDB0040584 (2,3-Dihydro-4-methylfuran)

CC1=COCC1
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INCHI for HMDB0040584 (2,3-Dihydro-4-methylfuran)

InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methyl-4,5-dihydrofuranChEBI
2,3-dihydro-4-Methyl-furanHMDB
3-Methyl-4-5-dihydrofuranHMDB
4-Methyl-2,3-dihydrofuranHMDB
2,3-Dihydro-4-methylfuranChEBI
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name4-methyl-2,3-dihydrofuran
Traditional Name4-methyl-2,3-dihydrofuran
CAS Registry Number34314-83-5
SMILES
CC1=COCC1
InChI Identifier
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyFWGYRFWKBWPRJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassNot Available
Direct ParentDihydrofurans
Alternative Parents
Substituents
  • Dihydrofuran
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point98.00 to 99.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility10590 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.381 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility83.9 g/LALOGPS
logP1.28ALOGPS
logP0.79ChemAxon
logS0ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.93 m³·mol⁻¹ChemAxon
Polarizability9.39 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
DarkChem[M+H]+116.11531661259
DarkChem[M-H]-110.22231661259
DeepCCS[M+H]+123.930932474
DeepCCS[M-H]-121.830932474
DeepCCS[M-2H]-157.70430932474
DeepCCS[M+Na]+132.21930932474
AllCCS[M+H]+114.832859911
AllCCS[M+H-H2O]+109.632859911
AllCCS[M+NH4]+119.732859911
AllCCS[M+Na]+121.132859911
AllCCS[M-H]-119.532859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-4-methylfuranCC1=COCC11218.3Standard polar33892256
2,3-Dihydro-4-methylfuranCC1=COCC1663.5Standard non polar33892256
2,3-Dihydro-4-methylfuranCC1=COCC1737.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydro-4-methylfuran EI-B (Non-derivatized)splash10-053r-9000000000-6292ffc16a02c4f6924c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydro-4-methylfuran EI-B (Non-derivatized)splash10-053r-9000000000-6292ffc16a02c4f6924c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-4-methylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-82178c227aa31a7612cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-4-methylfuran 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 - 2,3-Dihydro-4-methylfuran 10V, Positive-QTOFsplash10-000i-9000000000-cc8c1c1ade657386f4222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Positive-QTOFsplash10-000i-9000000000-84a3670e12dab84d73ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Positive-QTOFsplash10-0a4i-9000000000-fbf731f87353e8ef53732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Negative-QTOFsplash10-001i-9000000000-507962a9352af523586a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Negative-QTOFsplash10-001i-9000000000-596e4a2f3759dec4f5c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Negative-QTOFsplash10-0a4i-9000000000-fbe19adaae351f394e7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Positive-QTOFsplash10-052r-9000000000-cf47f2e4544a226428502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Positive-QTOFsplash10-0a4u-9000000000-78b3199e89dcbce5b6412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Positive-QTOFsplash10-052u-9000000000-e523f2ffcab5ea06701c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Negative-QTOFsplash10-001i-9000000000-dc32c447f22d9c816a332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Negative-QTOFsplash10-0a4i-9000000000-ffb560c2d427690e3f432021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020366
KNApSAcK IDC00054235
Chemspider ID33746
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36744
PDB IDNot Available
ChEBI ID51678
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .