Showing metabocard for Furylacetone (MMDBc0033642)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:57:07 UTC
Update Date2022-08-31 22:37:20 UTC
Metabolite IDMMDBc0033642
Metabolite Identification
Common NameFurylacetone
DescriptionFurylacetone, also known as 1-(2-Furanyl)-2-propanone, 2-acetonylfuran or 2-furfuryl methyl ketone, 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. Furylacetone is a radish and spicy tasting compound. Furylacetone has been detected, but not quantified, in several different foods, such as alcoholic beverages, cereals and cereal products, coffee and coffee products, onion-family vegetables, and potato. This could make furylacetone a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1241ab76b0>


  Mrv1652302102020362D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    0.1553   -0.1553    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
   -0.1467    2.3518    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
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1241ab76b0>

HMDB0032917
     RDKit          3D
1-(2-Furanyl)-2-propanone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.9726   -0.4868   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -0.4764    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.5001    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.7447   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.4572    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.0074   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.1357   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.2294    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.5591    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -1.1928    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.5210    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -0.8536   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.9984   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.5781    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.1882   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.4695   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.2077    1.8664 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1241ab76b0>


  Mrv1652302102020362D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    0.1553   -0.1553    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
   -0.1467    2.3518    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
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033642

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

> <INCHI_KEY>
IQOJTGSBENZIOL-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.737351731428811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.0008662719999997

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.041420364537938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8991849618532535

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
33.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propanone, 1-(2-furanyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1241ab76b0>

HMDB0032917
     RDKit          3D
1-(2-Furanyl)-2-propanone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.9726   -0.4868   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -0.4764    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.5001    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.7447   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.4572    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.0074   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.1357   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.2294    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.5591    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -1.1928    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.5210    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -0.8536   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.9984   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.5781    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.1882   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.4695   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.2077    1.8664 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for #<Metabolite:0x00007f1241ab76b0>

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    7                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    5    9                                                  
CONECT    8    6                                                            
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f1241ab76b0>

COMPND    HMDB0032917
HETATM    1  C1  UNL     1      -2.973  -0.487  -0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.501  -0.476   0.085  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.948  -1.500   0.434  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.688   0.745  -0.137  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.749   0.457   0.129  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.665   0.007  -0.822  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.877  -0.136  -0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.661   0.229   1.135  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.417   0.559   1.244  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.464  -1.193   0.626  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.411   0.521   0.048  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.264  -0.854  -1.106  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.809   0.998  -1.230  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.033   1.578   0.507  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.448  -0.188  -1.869  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.811  -0.470  -0.624  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.462   0.208   1.866  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6    6    9
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
END
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SMILES for #<Metabolite:0x00007f1241ab76b0>

CC(=O)CC1=CC=CO1
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INCHI for #<Metabolite:0x00007f1241ab76b0>

InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
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Synonyms
ValueSource
(2-Furyl)-2-propanoneHMDB
(Furyl-2)-1-propanone-2HMDB
1-(2-Furyl)-2-propanoneHMDB
1-(2-Furyl)propan-2-oneHMDB
2-AcetonylfuranHMDB
2-Furfuryl methyl ketoneHMDB
2-FurylacetoneHMDB
AcetonylfuranHMDB
FEMA 2496HMDB
Furfuryl methyl ketoneHMDB
FurylacetoneHMDB
Methyl furfuryl ketoneHMDB
Molecular FormulaC7H8O2
Average Mass124.1372
Monoisotopic Mass124.0524295
IUPAC Name1-(furan-2-yl)propan-2-one
Traditional Name2-propanone, 1-(2-furanyl)-
CAS Registry Number6975-60-6
SMILES
CC(=O)CC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyIQOJTGSBENZIOL-UHFFFAOYSA-N