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Showing metabocard for Di-2-furanylmethane (HMDB0032947)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:51 UTC
Update Date2023-02-21 17:22:51 UTC
HMDB IDHMDB0032947
Secondary Accession Numbers
  • HMDB32947
Metabolite Identification
Common NameDi-2-furanylmethane
DescriptionDi-2-furanylmethane 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. Di-2-furanylmethane has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make di-2-furanylmethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-furanylmethane.
Structure
Data?1677000170
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032947 (Di-2-furanylmethane)

  Mrv0541 05061306492D          

 11 12  0  0  0  0            999 V2000
   -1.4524    2.6293    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
   -0.9004    2.0162    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
   -1.0399    3.3438    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
   -0.2329    3.1723    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032947 (Di-2-furanylmethane)

HMDB0032947
     RDKit          3D
Di-2-furanylmethane
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9823   -0.4911   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.8225   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.9476    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.1514    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.3769    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.0917    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.0802    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.8363   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.4897   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.9851   -0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.1148   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.8825   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.6275   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.3019    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4019    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.0267    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.5512   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.0616   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.1472   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0032947 (Di-2-furanylmethane)

  Mrv0541 05061306492D          

 11 12  0  0  0  0            999 V2000
   -1.4524    2.6293    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
   -0.9004    2.0162    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
   -1.0399    3.3438    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
   -0.2329    3.1723    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032947

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2

> <INCHI_KEY>
YHGNXEIQSHICNK-UHFFFAOYSA-N

> <FORMULA>
C9H8O2

> <MOLECULAR_WEIGHT>
148.1586

> <EXACT_MASS>
148.0524295

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.329997522085506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(furan-2-ylmethyl)furan

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.8009242049999998

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6595135891991646

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
40.8414

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-methylenebisfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032947 (Di-2-furanylmethane)

HMDB0032947
     RDKit          3D
Di-2-furanylmethane
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9823   -0.4911   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.8225   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.9476    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.1514    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.3769    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.0917    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.0802    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.8363   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.4897   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.9851   -0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.1148   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.8825   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.6275   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.3019    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4019    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.0267    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.5512   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.0616   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.1472   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0032947 (Di-2-furanylmethane)

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      -2.711   4.908   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      -1.681   3.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.941   6.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.435   5.922   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    1   10                                                       
CONECT    6    2   11                                                       
CONECT    7    8    9                                                       
CONECT    8    3    7   10                                                  
CONECT    9    4    7   11                                                  
CONECT   10    5    8                                                       
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0032947 (Di-2-furanylmethane)

COMPND    HMDB0032947
HETATM    1  C1  UNL     1       2.982  -0.491  -0.746  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.965   0.822  -0.290  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.898   0.948   0.462  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.228  -0.151   0.535  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.026  -0.377   1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.231  -0.092   0.485  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.922   1.080   0.339  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.970   0.836  -0.517  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.862  -0.490  -0.853  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.829  -0.985  -0.240  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.865  -1.115  -0.215  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.744  -0.882  -1.386  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.662   1.628  -0.481  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.088   0.302   2.193  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.100  -1.402   1.700  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.686   2.027   0.812  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.725   1.551  -0.854  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.502  -1.062  -1.508  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.594  -2.147  -0.385  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6   14   15
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   11   19
END
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SMILES for HMDB0032947 (Di-2-furanylmethane)

C(C1=CC=CO1)C1=CC=CO1
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INCHI for HMDB0032947 (Di-2-furanylmethane)

InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2'-DifurylmethaneHMDB
2,2'-Methylene difuranHMDB
2,2'-Methylenebis-furanHMDB
2,2'-MethylenebisfuranHMDB
2,2'-Methylenebisfuran, 9ciHMDB
2,2'-Methylenedi-furanHMDB
2,2-MethylenebisfuranHMDB
2-(2-Furylmethyl)furanHMDB
2-FurfurylfuranHMDB
Di-alpha -furylmethaneHMDB
Chemical FormulaC9H8O2
Average Molecular Weight148.1586
Monoisotopic Molecular Weight148.0524295
IUPAC Name2-(furan-2-ylmethyl)furan
Traditional Name2,2-methylenebisfuran
CAS Registry Number1197-40-6
SMILES
C(C1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2
InChI KeyYHGNXEIQSHICNK-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-26 °CNot Available
Boiling Point194.00 to 195.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility217.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.136 (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 IDFDB010932
KNApSAcK IDNot Available
Chemspider ID64133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70972
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586991
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.. .