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Showing metabocard for Di-alpha-furfuryl ether (HMDB0033248)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:57:43 UTC
Update Date2023-02-21 17:23:15 UTC
HMDB IDHMDB0033248
Secondary Accession Numbers
  • HMDB33248
Metabolite Identification
Common NameDi-alpha-furfuryl ether
DescriptionDi-alpha-furfuryl ether 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-alpha-furfuryl ether is a coffee and nutty tasting compound. Based on a literature review very few articles have been published on Di-alpha-furfuryl ether.
Structure
Data?1677000195
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033248 (Di-alpha-furfuryl ether)

  Mrv0541 05061307002D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    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
   -1.6149    3.2537    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
   -1.7544    4.5813    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
   -0.1467    3.1768    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
   -0.8612    3.5893    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    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
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033248 (Di-alpha-furfuryl ether)

HMDB0033248
     RDKit          3D
Di-alpha-furfuryl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4766    0.4112   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.8979    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.3196    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -0.5382    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.3763    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.7681   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.7363   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    0.1206   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -0.2744    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.8104    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.8200   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.3759   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -0.5050   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    0.6488   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.6538    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -2.2053    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.7379    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.0447   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.1404   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.2601    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    0.8044    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.8270   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.1028   -1.4921 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13  1  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0033248 (Di-alpha-furfuryl ether)

  Mrv0541 05061307002D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    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
   -1.6149    3.2537    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
   -1.7544    4.5813    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
   -0.1467    3.1768    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
   -0.8612    3.5893    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    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
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033248

> <DATABASE_NAME>
hmdb

> <SMILES>
C(OCC1=CC=CO1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

> <INCHI_KEY>
YEQMNLGBLPBBNI-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.658657646289555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethoxy)methyl]furan

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.693988957666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106746257979107

> <JCHEM_POLAR_SURFACE_AREA>
35.510000000000005

> <JCHEM_REFRACTIVITY>
47.0195

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethoxy)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033248 (Di-alpha-furfuryl ether)

HMDB0033248
     RDKit          3D
Di-alpha-furfuryl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4766    0.4112   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.8979    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.3196    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -0.5382    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.3763    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.7681   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.7363   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    0.1206   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -0.2744    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.8104    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.8200   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.3759   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -0.5050   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    0.6488   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.6538    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -2.2053    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.7379    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.0447   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.1404   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.2601    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    0.8044    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.8270   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.1028   -1.4921 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13  1  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0033248 (Di-alpha-furfuryl ether)

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      -4.045   7.218   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      -3.014   6.074   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      -3.275   8.552   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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.768   8.232   0.000  0.00  0.00           O+0
HETATM   13  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    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    4    8   13                                                  
CONECT   11    7    8                                                       
CONECT   12    5    9                                                       
CONECT   13    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0033248 (Di-alpha-furfuryl ether)

COMPND    HMDB0033248
HETATM    1  C1  UNL     1       3.477   0.411  -0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.171   0.898   0.923  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.080   0.320   1.361  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.619  -0.538   0.478  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.384  -1.376   0.657  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.179  -1.768  -0.517  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.597  -0.736  -1.310  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.656   0.121  -0.693  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.543  -0.274   0.285  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.359   0.810   0.585  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.914   1.820  -0.241  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.918   1.376  -0.971  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.473  -0.505  -0.596  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.292   0.649  -0.997  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.786   1.654   1.423  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.655  -2.205   1.337  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.330  -0.738   1.215  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.239  -0.045  -1.524  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.952  -1.140  -2.280  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.615  -1.260   0.755  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.155   0.804   1.317  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.327   2.827  -0.277  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.369  -1.103  -1.492  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   13
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8   18   19
CONECT    8    9    9   12
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   13   23
END
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SMILES for HMDB0033248 (Di-alpha-furfuryl ether)

C(OCC1=CC=CO1)C1=CC=CO1
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INCHI for HMDB0033248 (Di-alpha-furfuryl ether)

InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Di-a-furfuryl etherGenerator
Di-α-furfuryl etherGenerator
2,2'-(Oxybis(methylene))bis-furanHMDB
2,2'-(Oxybis(methylene))bisfuranHMDB
2,2'-(Oxydimethylene)di-furanHMDB
2,2'-(Oxydimethylene)difuranHMDB
2,2'-Difurfuryl etherHMDB
2,2'-[Oxybis(methylene)]bis-furanHMDB
2,2'-[Oxybis(methylene)]bisfuranHMDB
2-[(2-Furylmethoxy)methyl]furanHMDB
Bis(2-furylmethyl) etherHMDB
Difurfuryl etherHMDB
Difurfuryl ether (7ci)HMDB
FEMA 3337HMDB
Furan, 2,2'-(oxydimethylene)di- (6ci,8ci)HMDB
Furfuryl etherHMDB
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name2-[(furan-2-ylmethoxy)methyl]furan
Traditional Name2-[(furan-2-ylmethoxy)methyl]furan
CAS Registry Number4437-22-3
SMILES
C(OCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI KeyYEQMNLGBLPBBNI-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
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point101.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility711.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.797 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB011267
KNApSAcK IDNot Available
Chemspider ID231033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound263034
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019051
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.. .