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Showing metabocard for 3-Ethylfuran (HMDB0040588)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:57 UTC
Update Date2023-02-21 17:28:23 UTC
HMDB IDHMDB0040588
Secondary Accession Numbers
  • HMDB40588
Metabolite Identification
Common Name3-Ethylfuran
Description3-Ethylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-Ethylfuran has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, pulses, and robusta coffees (Coffea canephora). This could make 3-ethylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethylfuran.
Structure
Data?1677000503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040588 (3-Ethylfuran)


  Mrv0541 05061311582D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040588 (3-Ethylfuran)

HMDB0040588
     RDKit          3D
3-Ethylfuran
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9226   -0.0174    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -0.0055   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -0.0616   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.0080   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.4529    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.8504    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.1912   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.1483    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.8875    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.9188    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.8587   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.9338   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    2.0700   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    1.0140    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -2.2266   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0040588 (3-Ethylfuran)


  Mrv0541 05061311582D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040588

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3

> <INCHI_KEY>
RPCHNECSJGMRGP-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.1271

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.653468892382387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylfuran

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.071481390666666

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4520769144647208

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
28.213600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040588 (3-Ethylfuran)

HMDB0040588
     RDKit          3D
3-Ethylfuran
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9226   -0.0174    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -0.0055   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -0.0616   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.0080   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.4529    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.8504    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.1912   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.1483    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.8875    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.9188    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.8587   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.9338   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    2.0700   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    1.0140    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -2.2266   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0040588 (3-Ethylfuran)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   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       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    2    3    5                                                  
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
Download

3D PDB for HMDB0040588 (3-Ethylfuran)

COMPND    HMDB0040588
HETATM    1  C1  UNL     1      -1.923  -0.017   0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.126  -0.006  -0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.311  -0.062  -0.327  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.195   1.008  -0.139  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.446   0.453   0.079  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.324  -0.850   0.026  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.079  -1.191  -0.212  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.996  -0.148   0.406  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.636  -0.887   1.333  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.843   0.919   1.258  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.437   0.859  -1.202  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.411  -0.934  -1.131  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.929   2.070  -0.164  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.354   1.014   0.259  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.734  -2.227  -0.300  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    7    7
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7
CONECT    7   15
END
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SMILES for HMDB0040588 (3-Ethylfuran)

CCC1=COC=C1
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INCHI for HMDB0040588 (3-Ethylfuran)

InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Ethyl-furanHMDB
Chemical FormulaC6H8O
Average Molecular Weight96.1271
Monoisotopic Molecular Weight96.057514878
IUPAC Name3-ethylfuran
Traditional Name3-ethylfuran
CAS Registry Number67363-95-5
SMILES
CCC1=COC=C1
InChI Identifier
InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
InChI KeyRPCHNECSJGMRGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Point89.00 to 90.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1068 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.667 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.68 g/LALOGPS
logP2.51ALOGPS
logP2.07ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.21 m³·mol⁻¹ChemAxon
Polarizability10.65 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
DarkChem[M+H]+116.92831661259
DarkChem[M-H]-113.75731661259
DeepCCS[M+H]+124.38630932474
DeepCCS[M-H]-121.58730932474
DeepCCS[M-2H]-157.91530932474
DeepCCS[M+Na]+132.65530932474
AllCCS[M+H]+117.832859911
AllCCS[M+H-H2O]+112.632859911
AllCCS[M+NH4]+122.532859911
AllCCS[M+Na]+123.932859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-122.732859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-EthylfuranCCC1=COC=C1995.9Standard polar33892256
3-EthylfuranCCC1=COC=C1720.5Standard non polar33892256
3-EthylfuranCCC1=COC=C1716.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-9000000000-6b6feb452be773c507e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethylfuran 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 - 3-Ethylfuran 10V, Positive-QTOFsplash10-0002-9000000000-b2a8a8e1136f16b080bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 20V, Positive-QTOFsplash10-0002-9000000000-7dca5ce640fd7cfcb9de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 40V, Positive-QTOFsplash10-0udi-9000000000-edf1cbba261d52f66dec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 10V, Negative-QTOFsplash10-0002-9000000000-b96810d6e96209b22e8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 20V, Negative-QTOFsplash10-0002-9000000000-ab90f0c2f62ad8aaae892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 40V, Negative-QTOFsplash10-0gb9-9000000000-1ec757296547b1bd2a6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 10V, Positive-QTOFsplash10-0002-9000000000-179d9073c9578c178d042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 20V, Positive-QTOFsplash10-016s-9000000000-09ea1e7a4f7e662527982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 40V, Positive-QTOFsplash10-0uy0-9000000000-95288f72a7676710a5032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 10V, Negative-QTOFsplash10-0002-9000000000-12367a02a10096bac80b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 20V, Negative-QTOFsplash10-014j-9000000000-b0b47a2648d6e3b3318c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylfuran 40V, Negative-QTOFsplash10-0i03-9000000000-c160d325f0fcff9732fa2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Membrane
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 IDFDB020371
KNApSAcK IDNot Available
Chemspider ID2285430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3017760
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1435521
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.. .