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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:01:00 UTC

Update Date

2021-09-23 03:01:00 UTC

HMDB ID

HMDB0301847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran

Description

2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran is a member of the class of compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran can be found in pear, which makes 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301847
     RDKit          3D
2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3283    0.6412    3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.0117    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.1356    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.3518    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.1934    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.5596    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.1917   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.3586   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.0053    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    2.4224    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.1284   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.0263   -2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -0.9446   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.7707   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -1.2687   -3.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.9415   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.4488   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.4464   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.9416   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7733    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.2660   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.6457    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    1.6925    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.0464    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.8508    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    2.9279    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.7422   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    2.7294    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.7477   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.3416   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -0.4019   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -1.2120   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.4318   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4378   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -1.7351   -0.9380 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 21 35  1  0
M  END


  Mrv0541 02241221022D          

 21 23  0  0  0  0            999 V2000
    4.2575   -0.8137    0.0000 O   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
    2.8985   -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
    2.6014    1.0256    0.0000 C   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
    1.2665    1.0256    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
    0.9694   -0.3721    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
   -0.3896   -0.8137    0.0000 O   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
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    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
    0.2046    1.9817    0.0000 O   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
    3.4084    1.1971    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
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301847

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(OC3=C(OC)C(OC)=C(O)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3

> <INCHI_KEY>
BUJOWQKLLDUNTC-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.653094274101967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.0711026566666666

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.388938857589741

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.07726058648669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3690854212091668

> <JCHEM_POLAR_SURFACE_AREA>
81.29000000000002

> <JCHEM_REFRACTIVITY>
74.57820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301847
     RDKit          3D
2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3283    0.6412    3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.0117    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.1356    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.3518    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.1934    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.5596    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.1917   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.3586   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.0053    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    2.4224    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.1284   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.0263   -2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -0.9446   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.7707   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -1.2687   -3.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.9415   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.4488   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.4464   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.9416   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7733    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.2660   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.6457    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    1.6925    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.0464    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.8508    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    2.9279    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.7422   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    2.7294    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.7477   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.3416   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -0.4019   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -1.2120   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.4318   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4378   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -1.7351   -0.9380 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.155   2.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.930   0.266   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0301847
HETATM    1  C1  UNL     1      -4.328   0.641   3.558  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.526  -0.012   2.322  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.434  -0.136   1.476  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.186   0.352   1.802  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.142   0.193   0.911  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.132   0.560   0.974  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.754   0.192  -0.119  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.070   0.359  -0.489  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.952   1.005   0.363  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.078   2.422   0.227  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.474  -0.128  -1.710  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.790   0.026  -2.104  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.784  -0.945  -1.806  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.593  -0.771  -2.554  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.965  -1.269  -3.780  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.256  -0.942  -2.181  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.132  -0.449  -0.957  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.348  -0.446  -0.293  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.591  -0.942  -0.638  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.620  -0.773   0.265  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.900  -1.266  -0.055  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.257   0.646   4.170  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.973   1.692   3.417  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.568   0.046   4.112  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.042   0.851   2.751  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.397   2.928   0.941  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.797   2.742  -0.806  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.145   2.729   0.367  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.393  -1.748  -1.165  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.163  -1.342  -2.778  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.634  -0.402  -1.301  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.893  -1.212  -4.165  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.464  -1.432  -2.799  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.711  -1.438  -1.594  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.050  -1.735  -0.938  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   11
CONECT    9   10
CONECT   10   26   27   28
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   29   30   31
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   34
CONECT   20   21
CONECT   21   35
END

HMDB0301847
     RDKit          3D
2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3283    0.6412    3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.0117    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.1356    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.3518    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.1934    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.5596    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.1917   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.3586   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.0053    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    2.4224    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.1284   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.0263   -2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -0.9446   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.7707   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -1.2687   -3.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.9415   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.4488   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.4464   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.9416   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.7733    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.2660   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.6457    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    1.6925    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.0464    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.8508    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    2.9279    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.7422   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    2.7294    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.7477   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.3416   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -0.4019   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -1.2120   -4.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.4318   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4378   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -1.7351   -0.9380 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

Traditional Name

5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(OC3=C(OC)C(OC)=C(O)C=C23)=C1

InChI Identifier

InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3

InChI Key

BUJOWQKLLDUNTC-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
1-hydroxy-2-unsubstituted benzenoid
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

aromatic ether (CHEBI:961 )
polyphenol (CHEBI:961 )
dibenzofurans (CHEBI:961 )

Ontology

Not Available

Pear (FooDB: FOOD00152)

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
logP	2.33	ALOGPS
logP	2.07	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.58 m³·mol⁻¹	ChemAxon
Polarizability	29.65 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
AllCCS	[M+H]+	165.007	32859911
AllCCS	[M+H-H2O]+	161.403	32859911
AllCCS	[M+Na]+	169.313	32859911
AllCCS	[M+NH4]+	168.352	32859911
AllCCS	[M-H]-	168.604	32859911
AllCCS	[M+Na-2H]-	167.984	32859911
AllCCS	[M+HCOO]-	167.431	32859911
DeepCCS	[M-2H]-	204.173	30932474
DeepCCS	[M+Na]+	179.43	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 10V, Positive-QTOF	splash10-0006-0090000000-0cd1cefb58983c3618c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 20V, Positive-QTOF	splash10-0006-0090000000-63f782d29cd8a4d85f4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 40V, Positive-QTOF	splash10-052b-0390000000-c920525b5114c0b9c0d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 10V, Negative-QTOF	splash10-000i-0090000000-74a58afc0d93d921e6dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 20V, Negative-QTOF	splash10-000i-0090000000-36657b984b40fa7a637b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 40V, Negative-QTOF	splash10-000i-1890000000-aacbe7e8232200f8b717	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 10V, Negative-QTOF	splash10-000i-0090000000-2d980c515d025d58a6fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 20V, Negative-QTOF	splash10-000g-0090000000-59f33e06c20205c847e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 40V, Negative-QTOF	splash10-014m-0190000000-649e113c6625a8072894	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 10V, Positive-QTOF	splash10-0006-0090000000-afe43bdc82c44950ba4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 20V, Positive-QTOF	splash10-0006-0090000000-afe43bdc82c44950ba4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran 40V, Positive-QTOF	splash10-05r9-0490000000-5b585fe817ba95dacb9b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001507

KNApSAcK ID

C00002396

Chemspider ID

Not Available

KEGG Compound ID

C08742

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441782

PDB ID

Not Available

ChEBI ID

961

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

Not Available

Showing metabocard for 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran (HMDB0301847)

MOL for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

3D MOL for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

3D SDF for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

3D-SDF for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

PDB for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

3D PDB for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

SMILES for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

INCHI for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

Structure for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

3D Structure for HMDB0301847 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra