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Showing metabocard for 2,3-Dimethylbenzofuran (HMDB0033176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:12 UTC
Update Date2023-02-21 17:23:12 UTC
HMDB IDHMDB0033176
Secondary Accession Numbers
  • HMDB33176
Metabolite Identification
Common Name2,3-Dimethylbenzofuran
Description2,3-Dimethylbenzofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 2,3-Dimethylbenzofuran is a chemical, fennel, and phenolic tasting compound. 2,3-Dimethylbenzofuran has been detected, but not quantified in, several different foods, such as coffee and coffee products, red onion, robusta coffees (Coffea canephora), onion-family vegetables, and welsh onions (Allium fistulosum). This could make 2,3-dimethylbenzofuran a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2,3-Dimethylbenzofuran.
Structure
Data?1677000192
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033176 (2,3-Dimethylbenzofuran)

  Mrv0541 05061306582D          

 11 12  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0033176 (2,3-Dimethylbenzofuran)

HMDB0033176
     RDKit          3D
2,3-Dimethylbenzofuran
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9105   -0.9913   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.7786    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.6612    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.1229    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.6018    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.7686    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.5704    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    1.0881   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.2342    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.4726   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.7692   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.1071    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -1.9390    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.0304   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.6446    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -1.1582    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    1.2335    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    2.1269   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.5837   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    2.2999   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    2.4254    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10  2  2  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0033176 (2,3-Dimethylbenzofuran)

  Mrv0541 05061306582D          

 11 12  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033176

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3

> <INCHI_KEY>
YGBXXWTZWLALGR-UHFFFAOYSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.718904749827114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-1-benzofuran

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.845351929

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2602115814067782

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
45.089999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033176 (2,3-Dimethylbenzofuran)

HMDB0033176
     RDKit          3D
2,3-Dimethylbenzofuran
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9105   -0.9913   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.7786    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.6612    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.1229    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.6018    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.7686    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.5704    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    1.0881   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.2342    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.4726   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.7692   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.1071    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -1.9390    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.0304   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.6446    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -1.1582    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    1.2335    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    2.1269   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.5837   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    2.2999   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    2.4254    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10  2  2  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0033176 (2,3-Dimethylbenzofuran)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    1    8    9                                                  
CONECT    8    2    7   11                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0033176 (2,3-Dimethylbenzofuran)

COMPND    HMDB0033176
HETATM    1  C1  UNL     1      -2.911  -0.991  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.431  -0.779   0.010  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.508  -1.661   0.257  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.696  -1.123   0.270  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.971  -1.602   0.476  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.063  -0.769   0.425  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.843   0.570   0.159  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.585   1.088  -0.052  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.505   0.234   0.004  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.847   0.473  -0.165  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.510   1.769  -0.464  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.396  -0.107   0.377  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.214  -1.939   0.435  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.247  -1.030  -1.137  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.144  -2.645   0.683  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.075  -1.158   0.590  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.691   1.233   0.116  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.391   2.127  -0.261  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.516   1.584  -0.866  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.849   2.300  -1.200  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.536   2.425   0.430  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10
CONECT   10   11
CONECT   11   19   20   21
END
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SMILES for HMDB0033176 (2,3-Dimethylbenzofuran)

CC1=C(C)C2=CC=CC=C2O1
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INCHI for HMDB0033176 (2,3-Dimethylbenzofuran)

InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Dimethyl-benzofuranHMDB
2,3-DimethylcoumaroneHMDB
FEMA 3535HMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name2,3-dimethyl-1-benzofuran
Traditional Name2,3-dimethyl-1-benzofuran
CAS Registry Number3782-00-1
SMILES
CC1=C(C)C2=CC=CC=C2O1
InChI Identifier
InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
InChI KeyYGBXXWTZWLALGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point101.00 to 102.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility62.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.480 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011186
KNApSAcK IDNot Available
Chemspider ID2016390
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2734646
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036761
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.. .