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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:38:49 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0041016

Secondary Accession Numbers

HMDB41016

Metabolite Identification

Common Name

Eriobofuran

Description

Eriobofuran belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Eriobofuran has been detected, but not quantified in, fruits and loquats (Eriobotrya japonica). This could make eriobofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eriobofuran.

Structure

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

HMDB0041016
     RDKit          3D
Eriobofuran
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1789   -2.5445    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -1.2193    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.5205    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.1336    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.4178   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8869   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2970   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3829   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.2800   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.8791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.9757    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.8557    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.7176   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.4486   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.7469   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    3.8189   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    0.7857   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.3562   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -3.0477    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.6134    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.1438    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -2.1633    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.1122   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.9669   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -2.8775    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.7156    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    3.4416    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    4.6013   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    4.3266   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    2.3072   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17  3  1  0
 13  5  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
 18 30  1  0
M  END


  Mrv0541 05061312192D          

 18 20  0  0  0  0            999 V2000
   -1.1966   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    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
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041016

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3

> <INCHI_KEY>
IPAVEOUAXMIIKX-UHFFFAOYSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.2427

> <EXACT_MASS>
244.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.288487900937856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.5323392439999997

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.54737445382044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6312583389842703

> <JCHEM_POLAR_SURFACE_AREA>
51.83

> <JCHEM_REFRACTIVITY>
66.1341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eriobofuran

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041016
     RDKit          3D
Eriobofuran
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1789   -2.5445    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -1.2193    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.5205    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.1336    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.4178   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8869   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2970   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3829   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.2800   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.8791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.9757    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.8557    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.7176   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.4486   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.7469   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    3.8189   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    0.7857   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.3562   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -3.0477    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.6134    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.1438    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -2.1633    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.1122   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.9669   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -2.8775    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.7156    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    3.4416    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    4.6013   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    4.3266   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    2.3072   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17  3  1  0
 13  5  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
 18 30  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      -2.234  -1.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    5    9   10                                                  
CONECT    9    7    8   13                                                  
CONECT   10    6    8   18                                                  
CONECT   11    7   12   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    9   14   18                                                  
CONECT   14   12   13   17                                                  
CONECT   15   12                                                            
CONECT   16    1   11                                                       
CONECT   17    2   14                                                       
CONECT   18   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0041016
HETATM    1  C1  UNL     1      -3.179  -2.544   0.921  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.230  -1.219   0.440  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.086  -0.520   0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.869  -1.134   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.262  -0.418  -0.071  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.214   0.887  -0.545  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.442   1.297  -0.771  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.315   0.383  -0.491  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.705   0.280  -0.540  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.346  -0.879  -0.156  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.641  -1.976   0.288  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.260  -1.856   0.330  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.620  -0.718  -0.046  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.039   1.449  -0.672  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.143   2.747  -1.141  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.124   3.819  -0.222  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.197   0.786  -0.358  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.461   1.356  -0.488  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.159  -3.048   0.887  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.798  -2.613   1.951  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.505  -3.144   0.266  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.755  -2.163   0.631  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.292   1.112  -0.881  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.425  -0.967  -0.192  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.151  -2.878   0.586  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.706  -2.716   0.679  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.312   3.442   0.787  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.894   4.601  -0.477  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.132   4.327  -0.255  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.497   2.307  -0.833  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   22
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   27   28   29
CONECT   17   18
CONECT   18   30
END

HMDB0041016
     RDKit          3D
Eriobofuran
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1789   -2.5445    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -1.2193    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.5205    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.1336    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.4178   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8869   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2970   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3829   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.2800   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.8791   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.9757    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.8557    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.7176   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.4486   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.7469   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    3.8189   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    0.7857   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.3562   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -3.0477    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.6134    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.1438    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -2.1633    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.1122   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.9669   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -2.8775    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.7156    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    3.4416    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    4.6013   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    4.3266   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    2.3072   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17  3  1  0
 13  5  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Dimethoxydibenzofuran-3-ol	Kegg
2,4-Dimethoxy-3-dibenzofuranol, 9ci	HMDB
3-Hydroxy-2,4-dimethoxydibenzofuran	HMDB

Chemical Formula

C₁₄H₁₂O₄

Average Molecular Weight

244.2427

Monoisotopic Molecular Weight

244.073558872

IUPAC Name

4,6-dimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol

Traditional Name

eriobofuran

CAS Registry Number

97218-06-9

SMILES

COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3

InChI Key

IPAVEOUAXMIIKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzofurans (CHEBI:4829 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041016)

Cellular substructure

Membrane (HMDB: HMDB0041016)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041016)

Source

Exogenous

Food

Food (HMDB: HMDB0041016)

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041016)

Not Available

Nutrient (HMDB: HMDB0041016)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 158 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.52 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.53	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.13 m³·mol⁻¹	ChemAxon
Polarizability	25.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.355	31661259
DarkChem	[M-H]-	156.18	31661259
DeepCCS	[M+H]+	159.488	30932474
DeepCCS	[M-H]-	157.13	30932474
DeepCCS	[M-2H]-	190.016	30932474
DeepCCS	[M+Na]+	165.581	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	156.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eriobofuran	COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1	3460.8	Standard polar	33892256
Eriobofuran	COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1	2152.2	Standard non polar	33892256
Eriobofuran	COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1	2243.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eriobofuran,1TMS,isomer #1	COC1=CC2=C(OC3=CC=CC=C32)C(OC)=C1O[Si](C)(C)C	2408.9	Semi standard non polar	33892256
Eriobofuran,1TBDMS,isomer #1	COC1=CC2=C(OC3=CC=CC=C32)C(OC)=C1O[Si](C)(C)C(C)(C)C	2654.7	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 - Eriobofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-0190000000-f0582ab3a9c73946d150	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eriobofuran GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-6497000000-6faa2a9320d96cf106e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eriobofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eriobofuran 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 - Eriobofuran 10V, Positive-QTOF	splash10-0002-0090000000-6dff0359394239c4dd72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 20V, Positive-QTOF	splash10-0002-0090000000-1b5ff73febe2e3fd9c33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 40V, Positive-QTOF	splash10-0095-3940000000-4576da082fad72a3fc54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 10V, Negative-QTOF	splash10-0006-0090000000-a76c331f4442ea99d85c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 20V, Negative-QTOF	splash10-0006-0090000000-0e08ddef036aba329160	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 40V, Negative-QTOF	splash10-06dj-0910000000-47dae8e5901fce2f967e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 10V, Negative-QTOF	splash10-0006-0090000000-c3ceff739ebba19f299c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 20V, Negative-QTOF	splash10-0006-0290000000-45ccdfc663738b0feec5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 40V, Negative-QTOF	splash10-014j-0900000000-e9991fdb13cea4c1790b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 10V, Positive-QTOF	splash10-0002-0090000000-5665d475819ffb7ca28c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 20V, Positive-QTOF	splash10-0002-0090000000-5665d475819ffb7ca28c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriobofuran 40V, Positive-QTOF	splash10-015a-0960000000-1e701fda89a17325ee7b	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178939

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Eriobofuran (HMDB0041016)

MOL for HMDB0041016 (Eriobofuran)

3D MOL for HMDB0041016 (Eriobofuran)

3D SDF for HMDB0041016 (Eriobofuran)

3D-SDF for HMDB0041016 (Eriobofuran)

PDB for HMDB0041016 (Eriobofuran)

3D PDB for HMDB0041016 (Eriobofuran)

SMILES for HMDB0041016 (Eriobofuran)

INCHI for HMDB0041016 (Eriobofuran)

Structure for HMDB0041016 (Eriobofuran)

3D Structure for HMDB0041016 (Eriobofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra