Showing metabocard for 2-Acetyl-5-methylfuran (MMDBc0012362)

Not Available
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:55:36 UTC
Update Date2024-09-29 14:01:43 UTC
Metabolite IDMMDBc0012362
Metabolite Identification
Common Name2-Acetyl-5-methylfuran
Description2-Acetyl-5-methylfuran is found in alcoholic beverages. 2-Acetyl-5-methylfuran is isolated from raisins, roasted onion, French fried potato, tomato, smoked fatty fish, cooked beef, fried cured pork, beer, spirits, black tea, wild rice, squid and coffee aroma. 2-Acetyl-5-methylfuran is organoleptic and flavouring agent.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb39aed7a8>


  Mrv1652304272018592D          

  9  9  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb39aed7a8>

HMDB0035226
     RDKit          3D
2-Acetyl-5-methylfuran
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0470    0.2927   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.0161   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.2416   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.3466   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.9937    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.2225    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.0085    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.1637    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.8481   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.1979   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -0.7115    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.9611    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.7578    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.1674    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    1.2163   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.0647    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.4874   -0.4839 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
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb39aed7a8>


  Mrv1652304272018592D          

  9  9  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012362

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

> <INCHI_KEY>
KEFJLCGVTHRGAH-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.146841595171702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-methylfuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.7907013016666666

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.61587160461287

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964116180422492

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
34.001400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-5-methylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb39aed7a8>

HMDB0035226
     RDKit          3D
2-Acetyl-5-methylfuran
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0470    0.2927   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.0161   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.2416   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.3466   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.9937    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.2225    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.0085    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.1637    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.8481   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.1979   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -0.7115    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.9611    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.7578    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.1674    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    1.2163   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.0647    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.4874   -0.4839 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
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for #<Metabolite:0x00007fdb39aed7a8>

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       0.881  -2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.145   3.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   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       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.713   1.049   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007fdb39aed7a8>

COMPND    HMDB0035226
HETATM    1  C1  UNL     1       3.047   0.293  -0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.760   1.016  -0.229  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.793   2.242  -0.508  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.470   0.347  -0.001  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.327  -0.994   0.310  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.030  -1.222   0.443  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.659  -0.008   0.207  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.139   0.164   0.258  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.724   0.848  -0.042  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.494   0.198  -1.170  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.966  -0.712   0.281  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.747   0.961   0.420  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.065  -1.758   0.438  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.534  -2.167   0.686  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.383   1.216  -0.065  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.543   0.065   1.276  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.656  -0.487  -0.484  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   15   16   17
END
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SMILES for #<Metabolite:0x00007fdb39aed7a8>

CC(=O)C1=CC=C(C)O1
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INCHI for #<Metabolite:0x00007fdb39aed7a8>

InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
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Synonyms
ValueSource
1-(5-Methyl-2-furanyl)ethanoneChEBI
1-(5-Methyl-2-furyl)ethan-1-oneChEBI
1-(5-Methyl-2-furyl)ethanoneChEBI
2-Methyl-5-acetylfuranChEBI
5-Acetyl-2-methylfuranChEBI
5-Methyl-2-acetylfuranChEBI
5-Methyl-2-furylmethylketoneChEBI
Methyl 5-methyl-2-furyl ketoneChEBI
1-(5-Methyl-2-furanyl)-ethanoneHMDB
1-(5-Methyl-2-furanyl)ethanone, 9ciHMDB
1-(5-Methylfuran-2-yl)ethanoneHMDB
2-Acetyl, 5-mefuranHMDB
2-Acetyl-5-methyl-furanHMDB
FEMA 3069HMDB
Ketone, methyl 5-methyl-2-furylHMDB
Methyl (5-methyl-2-furyl) ketone, 8ciHMDB
Molecular FormulaC7H8O2
Average Mass124.1372
Monoisotopic Mass124.0524295
IUPAC Name1-(5-methylfuran-2-yl)ethan-1-one
Traditional Name2-acetyl-5-methylfuran
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=C(C)O1
InChI Identifier
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyKEFJLCGVTHRGAH-UHFFFAOYSA-N