Showing metabocard for 2-Acetylfuran (MMDBc0047637)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:18 UTC
Update Date2022-09-01 01:47:27 UTC
MiMeDB IDMMDBc0047637
Metabolite Identification
Common Name2-Acetylfuran
Description2-Acetylfuran, also known as 2-furylethanone or 2-acetofurone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylfuran is a sweet, almond, and balsamic tasting compound. 2-Acetylfuran is found, on average, in the highest concentration within kohlrabis. 2-Acetylfuran has also been detected, but not quantified, in several different foods, such as green vegetables, alcoholic beverages, cereals and cereal products, white mustards, and green bell peppers.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76a8cb4b0>


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
   -1.1490    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76a8cb4b0>

HMDB0033127
     RDKit          3D
2-Acetylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3469   -0.5078   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.3417    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.2572    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.1558    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.8849    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.3535    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.6745   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7550   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.3909   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.2023    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.5812    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.7230    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.6927    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.2971   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for #<Metabolite:0x000055b76a8cb4b0>


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
   -1.1490    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047637

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

> <INCHI_KEY>
IEMMBWWQXVXBEU-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.90193763552401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.5911399786666669

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.370531567829335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0306070771975

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
28.851700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76a8cb4b0>

HMDB0033127
     RDKit          3D
2-Acetylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3469   -0.5078   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.3417    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.2572    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.1558    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.8849    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.3535    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.6745   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7550   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.3909   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.2023    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.5812    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.7230    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.6927    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.2971   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for #<Metabolite:0x000055b76a8cb4b0>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -2.145   3.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.713   1.049   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    5                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x000055b76a8cb4b0>

COMPND    HMDB0033127
HETATM    1  C1  UNL     1      -2.347  -0.508  -0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.311   0.342   0.599  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.635   1.257   1.396  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.115   0.156   0.328  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.156   0.885   0.858  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.306   0.353   0.318  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.938  -0.674  -0.518  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.639  -0.755  -0.481  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.340  -0.391  -1.133  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.338  -0.202   0.332  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.228  -1.581   0.186  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.103   1.723   1.568  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.314   0.693   0.523  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.628  -1.297  -1.097  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
END
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SMILES for #<Metabolite:0x000055b76a8cb4b0>

CC(=O)C1=CC=CO1
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INCHI for #<Metabolite:0x000055b76a8cb4b0>

InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
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Synonyms
ValueSource
(2-Furanyl)-1-ethanoneChEBI
1-(2-Furanyl)-ethanoneChEBI
1-(2-Furanyl)ethanoneChEBI
1-(2-Furyl)ethanoneChEBI
2-Furyl methyl ketoneChEBI
2-FurylethanoneChEBI
AcetylfuranChEBI
Furyl methyl ketoneChEBI
Methyl 2-furyl ketoneChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)HMDB
1-(2-Furanyl)ethanone (acetylfuran)HMDB
1-(2-Furanyl)ethanone, 9ciHMDB
1-(Furan-2-yl)ethanoneHMDB
2-AcetofuroneHMDB
2-Acetyl-furanHMDB
2-AcetylfuraneHMDB
a-Furyl methyl ketoneHMDB
FEMA 3163HMDB
Ketone, 2-furyl methylHMDB
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name1-(furan-2-yl)ethan-1-one
Traditional Nameacetylfuran
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChI KeyIEMMBWWQXVXBEU-UHFFFAOYSA-N