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Showing metabocard for 2-Ethylfuran (HMDB0040587)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:54 UTC
Update Date2023-02-21 17:28:22 UTC
HMDB IDHMDB0040587
Secondary Accession Numbers
  • HMDB40587
Metabolite Identification
Common Name2-Ethylfuran
Description2-Ethylfuran, also known as alpha-ethylfuran or 2-ethyloxole, is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan. 2-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. 2-Ethylfuran is a sweet, burnt, and earthy tasting compound. 2-Ethylfuran is found, on average, in the highest concentration within kohlrabis. 2-Ethylfuran has also been detected, but not quantified, in several different foods such as cauliflowers, corns, cereals and cereal products, sweet bay, and sweet basils.
Structure
Data?1677000502
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040587 (2-Ethylfuran)

  Mrv1652309272007392D          

  7  7  0  0  0  0            999 V2000
    1.5229    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.5658    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  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040587 (2-Ethylfuran)

HMDB0040587
     RDKit          3D
2-Ethylfuran
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1778    0.3656   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.4905    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.1170    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -0.7307    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.1307    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.8501   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.8125   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1139   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.3606   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.4409   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.2673    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.5451    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.5502    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.3758    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.4914   -1.1195 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  2  0
  6  7  1  0
  7  3  1  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
  6 15  1  0
M  END
Download

3D SDF for HMDB0040587 (2-Ethylfuran)

  Mrv1652309272007392D          

  7  7  0  0  0  0            999 V2000
    1.5229    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.5658    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  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040587

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CO1

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

> <INCHI_KEY>
HLPIHRDZBHXTFJ-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.1271

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.789376863453032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylfuran

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.8355750543333331

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.806391977480637

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
28.245100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040587 (2-Ethylfuran)

HMDB0040587
     RDKit          3D
2-Ethylfuran
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1778    0.3656   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.4905    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.1170    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -0.7307    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.1307    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.8501   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.8125   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1139   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.3606   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.4409   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.2673    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.5451    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.5502    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.3758    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.4914   -1.1195 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  2  0
  6  7  1  0
  7  3  1  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
  6 15  1  0
M  END
Download

PDB for HMDB0040587 (2-Ethylfuran)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       2.843   4.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.523   2.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.958   0.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.582   0.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.434   2.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.058   2.017   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.188   2.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    2    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0040587 (2-Ethylfuran)

COMPND    HMDB0040587
HETATM    1  C1  UNL     1       2.178   0.366  -0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.267  -0.490   0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.166  -0.117   0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.223  -0.731   0.727  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.386  -0.131   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.960   0.850  -0.608  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.652   0.813  -0.674  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.191  -0.114  -0.502  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.242   1.361  -0.007  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.877   0.441  -1.556  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.502  -0.267   1.408  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.430  -1.545   0.072  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.231  -1.550   1.449  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.405  -0.376   0.579  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.664   1.491  -1.119  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    7
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
END
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SMILES for HMDB0040587 (2-Ethylfuran)

CCC1=CC=CO1
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INCHI for HMDB0040587 (2-Ethylfuran)

InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyl furaneChEBI
2-EthyloxoleChEBI
alpha-EthylfuranChEBI
FEMA 3673ChEBI
a-EthylfuranGenerator
Α-ethylfuranGenerator
2-ETHYL furanHMDB
2-Ethyl-furanHMDB
alpha-Ethyl-furanHMDB
2-EthylfuranHMDB
Chemical FormulaC6H8O
Average Molecular Weight96.1271
Monoisotopic Molecular Weight96.057514878
IUPAC Name2-ethylfuran
Traditional Name2-ethylfuran
CAS Registry Number3208-16-0
SMILES
CCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
InChI KeyHLPIHRDZBHXTFJ-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point92.00 to 93.00 °C. @ 765.00 mm HgThe Good Scents Company Information System
Water Solubility1070 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.40Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB020370
KNApSAcK IDNot Available
Chemspider ID17522
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18554
PDB IDNot Available
ChEBI ID141565
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022621
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.. .