Showing metabocard for 2-Ethylfuran (MMDBc0014358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:24:35 UTC
Update Date2024-09-29 07:27:37 UTC
Metabolite IDMMDBc0014358
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or 2-ethyloxole, is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group.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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f47053c4e90>


  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
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3D MOL for #<Metabolite:0x00007f47053c4e90>

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
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3D SDF for #<Metabolite:0x00007f47053c4e90>


  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>
MMDBc0014358

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f47053c4e90>

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
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PDB for #<Metabolite:0x00007f47053c4e90>

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 #<Metabolite:0x00007f47053c4e90>

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 #<Metabolite:0x00007f47053c4e90>

CCC1=CC=CO1
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INCHI for #<Metabolite:0x00007f47053c4e90>

InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
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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
Molecular FormulaC6H8O
Average Mass96.1271
Monoisotopic Mass96.057514878
IUPAC Name2-ethylfuran
Traditional Name2-ethylfuran
CAS Registry NumberNot Available
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