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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:33 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032217

Secondary Accession Numbers

HMDB32217

Metabolite Identification

Common Name

2,4-Difurfurylfuran

Description

2,4-Difurfurylfuran 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. Based on a literature review a significant number of articles have been published on 2,4-Difurfurylfuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032217
     RDKit          3D
2,4-Difurfurylfuran
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8509   -0.8523   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.5643    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2106    1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.4706    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.2963    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.5183    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.2521    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.4934    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -0.7493    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.5505   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.6924   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.0279   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    0.6641   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    0.3526   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -0.4468    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.1358   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -0.1847   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -1.4651   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.9309    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1528    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.7406   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6139    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.3673    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.0764   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.0146   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.2826   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7277    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.1685   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.1914   -1.7264 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  2  0
  4 17  2  0
 17  1  1  0
 16  6  1  0
 15 11  1  0
  1 18  1  0
  2 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

  Mrv0541 05061306242D          

 17 19  0  0  0  0            999 V2000
   -4.5773    6.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    5.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910    7.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    6.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    7.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    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
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032217

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2

> <INCHI_KEY>
MLLNFQCJOXJITQ-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.77900167264044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-bis(furan-2-ylmethyl)furan

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.7970574159999995

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3810387957399004

> <JCHEM_POLAR_SURFACE_AREA>
39.42

> <JCHEM_REFRACTIVITY>
63.1235

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-bis(furan-2-ylmethyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032217
     RDKit          3D
2,4-Difurfurylfuran
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8509   -0.8523   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.5643    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2106    1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.4706    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.2963    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.5183    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.2521    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.4934    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -0.7493    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.5505   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.6924   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.0279   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    0.6641   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    0.3526   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -0.4468    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.1358   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -0.1847   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -1.4651   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.9309    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1528    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.7406   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6139    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.3673    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.0764   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.0146   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.2826   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7277    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.1685   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.1914   -1.7264 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  2  0
  4 17  2  0
 17  1  1  0
 16  6  1  0
 15 11  1  0
  1 18  1  0
  2 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

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      -8.544  11.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.137  11.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.383  13.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.718   4.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.575  12.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.443  10.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.948   8.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.719   9.418   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.949  10.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.107  12.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.282   8.900   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.877  13.653   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.689   8.273   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7   11   12                                                       
CONECT    8   11   14                                                       
CONECT    9   13   14                                                       
CONECT   10   11   17                                                       
CONECT   11    7    8   10                                                  
CONECT   12    3    7   15                                                  
CONECT   13    4    9   16                                                  
CONECT   14    8    9   17                                                  
CONECT   15    5   12                                                       
CONECT   16    6   13                                                       
CONECT   17   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0032217
HETATM    1  C1  UNL     1      -4.851  -0.852  -0.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.054  -0.564   0.925  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.084   0.211   1.337  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.233   0.471   0.372  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.006   1.296   0.406  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.807   0.518   0.757  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.248   0.252   1.990  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.833  -0.493   1.825  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.044  -0.749   0.576  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.145  -1.551  -0.052  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.298  -0.692  -0.375  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.493  -0.028  -1.559  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.705   0.664  -1.441  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.149   0.353  -0.169  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.298  -0.447   0.431  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.039  -0.136  -0.146  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.689  -0.185  -0.741  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.467  -1.465  -1.055  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.893  -0.931   1.528  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.115   2.153   1.110  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.866   1.741  -0.599  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.657   0.614   2.929  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.407  -2.367   0.669  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.735  -2.076  -0.951  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.897   0.015  -2.451  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.145   1.283  -2.197  1.00  0.00           H  
HETATM   27  H10 UNL     1       6.071   0.728   0.251  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.058  -0.168  -1.231  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.229  -0.191  -1.726  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4
CONECT    4    5   17   17
CONECT    5    6   20   21
CONECT    6    7    7   16
CONECT    7    8   22
CONECT    8    9
CONECT    9   10   16   16
CONECT   10   11   23   24
CONECT   11   12   12   15
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   16   28
CONECT   17   29
END

HMDB0032217
     RDKit          3D
2,4-Difurfurylfuran
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8509   -0.8523   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.5643    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.2106    1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.4706    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.2963    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.5183    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.2521    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.4934    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -0.7493    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.5505   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.6924   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.0279   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    0.6641   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    0.3526   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -0.4468    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.1358   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -0.1847   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -1.4651   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.9309    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1528    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.7406   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6139    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.3673    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.0764   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.0146   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.2826   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7277    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.1685   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.1914   -1.7264 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  2  0
  4 17  2  0
 17  1  1  0
 16  6  1  0
 15 11  1  0
  1 18  1  0
  2 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O₃

Average Molecular Weight

228.2433

Monoisotopic Molecular Weight

228.07864425

IUPAC Name

2,4-bis(furan-2-ylmethyl)furan

Traditional Name

2,4-bis(furan-2-ylmethyl)furan

CAS Registry Number

64280-32-6

SMILES

C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1

InChI Identifier

InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2

InChI Key

MLLNFQCJOXJITQ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032217)
Cell membrane (HMDB: HMDB0032217)

Source

Endogenous

Endogenous (HMDB: HMDB0032217)

Exogenous

Food

Food (HMDB: HMDB0032217)

Exogenous (HMDB: HMDB0032217)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	3.52	ALOGPS
logP	2.8	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.12 m³·mol⁻¹	ChemAxon
Polarizability	23.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.764	31661259
DarkChem	[M-H]-	150.65	31661259
DeepCCS	[M+H]+	154.612	30932474
DeepCCS	[M-H]-	152.254	30932474
DeepCCS	[M-2H]-	185.609	30932474
DeepCCS	[M+Na]+	160.705	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Difurfurylfuran	C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1	2467.4	Standard polar	33892256
2,4-Difurfurylfuran	C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1	1795.5	Standard non polar	33892256
2,4-Difurfurylfuran	C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1	1722.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Difurfurylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-3940000000-a9af7258c08c74a2bc7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Difurfurylfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOF	splash10-004i-0090000000-aeccd5ae106c34278416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOF	splash10-004i-4190000000-a1d8ac6f20312ce6cbf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOF	splash10-014j-5900000000-3c1af5a0c4a71d021e23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOF	splash10-004i-0090000000-f0e0fc28215258fdeb31	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOF	splash10-004i-0190000000-66690a14a7141fca3fbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOF	splash10-0a4r-3940000000-b5e35c9b5ad5b29b642c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Positive-QTOF	splash10-004i-0090000000-52f3cdfeea7cc689683f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOF	splash10-002b-2960000000-6b025a822e7e1ba5977c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOF	splash10-00kb-3900000000-65414d6e958814b092f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Positive-QTOF	splash10-004i-0390000000-589913dcb2eb4e99a9c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOF	splash10-004i-0690000000-38d3ba3048ce8c56d6aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOF	splash10-07gi-2910000000-bcd624bea68b3289e5f8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009283

KNApSAcK ID

Not Available

Chemspider ID

21105877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53423642

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2,4-Difurfurylfuran (HMDB0032217)

MOL for HMDB0032217 (2,4-Difurfurylfuran)

3D MOL for HMDB0032217 (2,4-Difurfurylfuran)

3D SDF for HMDB0032217 (2,4-Difurfurylfuran)

3D-SDF for HMDB0032217 (2,4-Difurfurylfuran)

PDB for HMDB0032217 (2,4-Difurfurylfuran)

3D PDB for HMDB0032217 (2,4-Difurfurylfuran)

SMILES for HMDB0032217 (2,4-Difurfurylfuran)

INCHI for HMDB0032217 (2,4-Difurfurylfuran)

Structure for HMDB0032217 (2,4-Difurfurylfuran)

3D Structure for HMDB0032217 (2,4-Difurfurylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra