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Showing metabocard for 2-Acetylfuran (HMDB0033127)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:53 UTC
Update Date2023-02-21 17:23:06 UTC
HMDB IDHMDB0033127
Secondary Accession Numbers
  • HMDB33127
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033127 (2-Acetylfuran)

  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 HMDB0033127 (2-Acetylfuran)

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 HMDB0033127 (2-Acetylfuran)

  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>
HMDB0033127

> <DATABASE_NAME>
hmdb

> <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 HMDB0033127 (2-Acetylfuran)

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 HMDB0033127 (2-Acetylfuran)

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 HMDB0033127 (2-Acetylfuran)

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 HMDB0033127 (2-Acetylfuran)

CC(=O)C1=CC=CO1
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INCHI for HMDB0033127 (2-Acetylfuran)

InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name1-(furan-2-yl)ethan-1-one
Traditional Nameacetylfuran
CAS Registry Number1192-62-7
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point67.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility39100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011128
KNApSAcK IDC00029371
Chemspider ID13849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylfuran
METLIN IDNot Available
PubChem Compound14505
PDB IDNot Available
ChEBI ID59983
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026171
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.. .