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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:32 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030068

Secondary Accession Numbers

HMDB30068

Metabolite Identification

Common Name

Dimoracin

Description

Dimoracin, also known as chimassorb 944 or sanol LS 944, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Dimoracin.

Structure

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


  Mrv0541 05061304592D          

 46 53  0  0  0  0            999 V2000
   -1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 46 37  1  0  0  0  0
M  END

HMDB0030068
     RDKit          3D
Dimoracin
 78 85  0  0  0  0  0  0  0  0999 V2000
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 46 78  1  0
M  END


  Mrv0541 05061304592D          

 46 53  0  0  0  0            999 V2000
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   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    7.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3600    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 18  1  1  0  0  0  0
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 46 33  1  0  0  0  0
 46 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030068

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3

> <INCHI_KEY>
GKHRLTCUMXVTAV-UHFFFAOYSA-N

> <FORMULA>
C38H32O8

> <MOLECULAR_WEIGHT>
616.6559

> <EXACT_MASS>
616.209718

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74271255252265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-6-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
7.565054254666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.643045665485547

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.135363699060957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.744371403342289

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
173.17100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6H,6aH,8H,10aH-benzo[c]isochromen-6-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030068
     RDKit          3D
Dimoracin
 78 85  0  0  0  0  0  0  0  0999 V2000
   -2.7933   -5.4532    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4092   -1.2036    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0913    1.7729   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    1.8772   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 78  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      -2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.551   2.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.836   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.392  12.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.070  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.725  13.519   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.403   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.564   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.874   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.247  10.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.272  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.059  11.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.070   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.392  11.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.736   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.104   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.059  12.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.403   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.206   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.104   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.874   8.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.366   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.725  10.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.736   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.564   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.393  13.519   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.737   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.746   6.105   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.874   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.405   8.933   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.272   2.016   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.746   3.437   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   38                                                            
CONECT    3   38                                                            
CONECT    4    6   19                                                       
CONECT    5    7   20                                                       
CONECT    6    4   23                                                       
CONECT    7    5   24                                                       
CONECT    8   18   25                                                       
CONECT    9   21   27                                                       
CONECT   10   21   28                                                       
CONECT   11   22   26                                                       
CONECT   12   19   29                                                       
CONECT   13   20   30                                                       
CONECT   14   22   33                                                       
CONECT   15   23   31                                                       
CONECT   16   24   32                                                       
CONECT   17   18   38                                                       
CONECT   18    1    8   17                                                  
CONECT   19    4   12   31                                                  
CONECT   20    5   13   32                                                  
CONECT   21    9   10   29                                                  
CONECT   22   11   14   30                                                  
CONECT   23    6   15   39                                                  
CONECT   24    7   16   40                                                  
CONECT   25    8   34   36                                                  
CONECT   26   11   34   41                                                  
CONECT   27    9   35   42                                                  
CONECT   28   10   35   43                                                  
CONECT   29   12   21   44                                                  
CONECT   30   13   22   45                                                  
CONECT   31   15   19   44                                                  
CONECT   32   16   20   45                                                  
CONECT   33   14   34   46                                                  
CONECT   34   25   26   33                                                  
CONECT   35   27   28   37                                                  
CONECT   36   25   37   38                                                  
CONECT   37   35   36   46                                                  
CONECT   38    2    3   17   36                                             
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29   31                                                       
CONECT   45   30   32                                                       
CONECT   46   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

COMPND    HMDB0030068
HETATM    1  C1  UNL     1      -2.793  -5.453   0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.140  -4.154   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.233  -3.543   1.643  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.556  -2.242   1.795  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.409  -1.204   1.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.761  -1.236   1.495  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.288  -2.232   2.304  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.623  -0.264   0.968  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.174   0.749   0.163  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.091   1.773  -0.386  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.446   1.877  -0.214  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.908   2.990  -0.906  1.00  0.00           C  
HETATM   13  C12 UNL     1      -8.147   3.580  -1.095  1.00  0.00           C  
HETATM   14  C13 UNL     1      -8.279   4.717  -1.863  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.150   5.267  -2.449  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.285   6.428  -3.233  1.00  0.00           O  
HETATM   17  C15 UNL     1      -5.930   4.670  -2.252  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.773   3.524  -1.482  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.738   2.785  -1.154  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.829   0.787  -0.121  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.964  -0.183   0.403  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.608  -0.159   0.126  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.251  -0.817   1.078  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.633  -0.406   0.920  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.857   0.854   0.412  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.745   1.638   0.055  1.00  0.00           O  
HETATM   27  C22 UNL     1       3.107   1.353   0.249  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.217   0.620   0.586  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.576   1.153   0.384  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.715   0.480   0.706  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.773   1.312   0.363  1.00  0.00           C  
HETATM   32  C27 UNL     1       9.131   1.167   0.456  1.00  0.00           C  
HETATM   33  C28 UNL     1       9.989   2.180   0.027  1.00  0.00           C  
HETATM   34  C29 UNL     1       9.424   3.331  -0.493  1.00  0.00           C  
HETATM   35  O6  UNL     1      10.301   4.331  -0.917  1.00  0.00           O  
HETATM   36  C30 UNL     1       8.047   3.458  -0.578  1.00  0.00           C  
HETATM   37  C31 UNL     1       7.208   2.451  -0.151  1.00  0.00           C  
HETATM   38  O7  UNL     1       5.927   2.304  -0.115  1.00  0.00           O  
HETATM   39  C32 UNL     1       4.025  -0.647   1.099  1.00  0.00           C  
HETATM   40  C33 UNL     1       2.728  -1.154   1.263  1.00  0.00           C  
HETATM   41  O8  UNL     1       2.646  -2.434   1.782  1.00  0.00           O  
HETATM   42  C34 UNL     1      -0.124  -2.226   1.279  1.00  0.00           C  
HETATM   43  C35 UNL     1      -0.006  -3.132   0.126  1.00  0.00           C  
HETATM   44  C36 UNL     1       0.509  -4.490   0.634  1.00  0.00           C  
HETATM   45  C37 UNL     1       0.925  -2.696  -0.960  1.00  0.00           C  
HETATM   46  C38 UNL     1      -1.339  -3.470  -0.565  1.00  0.00           C  
HETATM   47  H1  UNL     1      -3.803  -5.317  -0.196  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.948  -6.048   1.182  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.216  -6.077  -0.491  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.801  -4.005   2.479  1.00  0.00           H  
HETATM   51  H5  UNL     1      -1.539  -2.022   2.910  1.00  0.00           H  
HETATM   52  H6  UNL     1      -5.276  -2.225   2.484  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.675  -0.307   1.200  1.00  0.00           H  
HETATM   54  H8  UNL     1      -7.072   1.218   0.360  1.00  0.00           H  
HETATM   55  H9  UNL     1      -9.027   3.154  -0.638  1.00  0.00           H  
HETATM   56  H10 UNL     1      -9.228   5.204  -2.034  1.00  0.00           H  
HETATM   57  H11 UNL     1      -6.514   6.868  -3.677  1.00  0.00           H  
HETATM   58  H12 UNL     1      -5.046   5.094  -2.706  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.420   1.558  -0.748  1.00  0.00           H  
HETATM   60  H14 UNL     1      -0.063  -0.308   2.066  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.917   2.550  -0.309  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.287   2.365  -0.157  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.870  -0.499   1.142  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.595   0.289   0.853  1.00  0.00           H  
HETATM   65  H19 UNL     1      11.073   2.090   0.090  1.00  0.00           H  
HETATM   66  H20 UNL     1      10.633   4.329  -1.885  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.675   4.389  -0.996  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.888  -1.251   1.376  1.00  0.00           H  
HETATM   69  H23 UNL     1       3.467  -2.911   2.065  1.00  0.00           H  
HETATM   70  H24 UNL     1       0.468  -2.639   2.133  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.014  -5.334   0.154  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.607  -4.583   0.419  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.448  -4.534   1.752  1.00  0.00           H  
HETATM   74  H28 UNL     1       1.982  -3.000  -0.816  1.00  0.00           H  
HETATM   75  H29 UNL     1       0.796  -1.627  -1.232  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.623  -3.259  -1.894  1.00  0.00           H  
HETATM   77  H31 UNL     1      -1.046  -4.175  -1.390  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.804  -2.625  -1.052  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   46
CONECT    3    4   50
CONECT    4    5   42   51
CONECT    5    6    6   21
CONECT    6    7    8
CONECT    7   52
CONECT    8    9    9   53
CONECT    9   10   20
CONECT   10   11   11   19
CONECT   11   12   54
CONECT   12   13   13   18
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   17
CONECT   16   57
CONECT   17   18   18   58
CONECT   18   19
CONECT   20   21   21   59
CONECT   21   22
CONECT   22   23
CONECT   23   24   42   60
CONECT   24   25   25   40
CONECT   25   26   27
CONECT   26   61
CONECT   27   28   28   62
CONECT   28   29   39
CONECT   29   30   30   38
CONECT   30   31   63
CONECT   31   32   32   37
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   35   36
CONECT   35   66
CONECT   36   37   37   67
CONECT   37   38
CONECT   39   40   40   68
CONECT   40   41
CONECT   41   69
CONECT   42   43   70
CONECT   43   44   45   46
CONECT   44   71   72   73
CONECT   45   74   75   76
CONECT   46   77   78
END

HMDB0030068
     RDKit          3D
Dimoracin
 78 85  0  0  0  0  0  0  0  0999 V2000
   -2.7933   -5.4532    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -4.1543    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -3.5427    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -2.2416    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.2036    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -1.2356    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -2.2324    2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.2637    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.7493    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.7729   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    1.8772   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    2.9903   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472    3.5804   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    4.7174   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500    5.2670   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853    6.4278   -3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    4.6699   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    3.5239   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.7849   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    0.7868   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.1834    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.1588    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.8171    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.4056    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.8543    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.6384    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    1.3530    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.6197    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.1529    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    0.4804    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    1.3119    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    1.1673    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9891    2.1802    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241    3.3307   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007    4.3307   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    3.4575   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077    2.4506   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    2.3038   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.6473    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.1543    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -2.4341    1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.2256    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.1316    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -4.4903    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -2.6961   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.4699   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -5.3173   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -6.0479    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -6.0774   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -4.0052    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.0218    2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -2.2253    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -0.3065    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    1.2183    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268    3.1542   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2278    5.2043   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    6.8684   -3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    5.0941   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.5578   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.3076    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.5503   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    2.3648   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   -0.4991    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946    0.2893    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728    2.0901    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329    4.3287   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    4.3886   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -1.2512    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -2.9114    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -2.6394    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -5.3338    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -4.5828    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -4.5344    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -2.9998   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -1.6274   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -3.2590   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -4.1751   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -2.6249   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 28 39  1  0
 39 40  2  0
 40 41  1  0
 23 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46  2  1  0
 42  4  1  0
 21  5  1  0
 40 24  1  0
 19 10  1  0
 38 29  1  0
 18 12  1  0
 37 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  0
 11 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 39 68  1  0
 41 69  1  0
 42 70  1  0
 44 71  1  0
 44 72  1  0
 44 73  1  0
 45 74  1  0
 45 75  1  0
 45 76  1  0
 46 77  1  0
 46 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chimassorb 944	HMDB
Chimassorb 944fd	HMDB
Chimassorb 944FL	HMDB
Chimassorb 944ld	HMDB
Chimassorb 994ld	HMDB
Chimassorb LS 944ld	HMDB
Hals 3	HMDB
Sanduvor 3944	HMDB
Sanol 944	HMDB
Sanol LS 944	HMDB
Sanol LS 944ld	HMDB

Chemical Formula

C₃₈H₃₂O₈

Average Molecular Weight

616.6559

Monoisotopic Molecular Weight

616.209718

IUPAC Name

5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-6-yl]benzene-1,3-diol

Traditional Name

5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6H,6aH,8H,10aH-benzo[c]isochromen-6-yl]benzene-1,3-diol

CAS Registry Number

84323-11-5

SMILES

CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1

InChI Identifier

InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3

InChI Key

GKHRLTCUMXVTAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4'-prenylated 2-arybenzofuran
3-prenylated flavan
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
2-phenylbenzofuran
Phenylbenzofuran
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030068)
Cell membrane (HMDB: HMDB0030068)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030068)

Source

Endogenous

Endogenous (HMDB: HMDB0030068)

Plant

Plant (HMDB: HMDB0030068)

Exogenous

Food

Food (HMDB: HMDB0030068)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030068)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.3e-07 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	0.013 g/L	ALOGPS
logP	6.38	ALOGPS
logP	7.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.17 m³·mol⁻¹	ChemAxon
Polarizability	68.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	239.644	31661259
DarkChem	[M-H]-	240.533	31661259
DeepCCS	[M-2H]-	271.967	30932474
DeepCCS	[M+Na]+	246.15	30932474
AllCCS	[M+H]+	256.3	32859911
AllCCS	[M+H-H2O]+	254.8	32859911
AllCCS	[M+NH4]+	257.6	32859911
AllCCS	[M+Na]+	258.0	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.99 minutes	32390414
Predicted by Siyang on May 30, 2022	20.0038 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3245.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	323.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1105.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	881.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1726.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	865.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1978.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	694.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimoracin	CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1	8118.2	Standard polar	33892256
Dimoracin	CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1	4766.2	Standard non polar	33892256
Dimoracin	CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1	6191.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimoracin,1TMS,isomer #1	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6127.7	Semi standard non polar	33892256
Dimoracin,1TMS,isomer #2	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6175.3	Semi standard non polar	33892256
Dimoracin,1TMS,isomer #3	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6119.4	Semi standard non polar	33892256
Dimoracin,1TMS,isomer #4	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6174.9	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #1	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6144.5	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #2	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6100.8	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #3	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6144.3	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #4	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6124.4	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #5	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6177.6	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #6	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6156.8	Semi standard non polar	33892256
Dimoracin,2TMS,isomer #7	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6124.0	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #1	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6025.8	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #2	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6097.1	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #3	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6049.9	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #4	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6025.5	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #5	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3OC(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6135.6	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #6	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6110.6	Semi standard non polar	33892256
Dimoracin,3TMS,isomer #7	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C2C(C)(C)C1	6135.6	Semi standard non polar	33892256
Dimoracin,1TBDMS,isomer #1	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6371.6	Semi standard non polar	33892256
Dimoracin,1TBDMS,isomer #2	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6406.0	Semi standard non polar	33892256
Dimoracin,1TBDMS,isomer #3	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C2C(C)(C)C1	6365.7	Semi standard non polar	33892256
Dimoracin,1TBDMS,isomer #4	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6405.0	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #1	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C2C(C)(C)C1	6559.8	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #2	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C2C(C)(C)C1	6513.6	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #3	CC1=CC2C3=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6559.5	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #4	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C2C(C)(C)C1	6549.9	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #5	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C2C(C)(C)C1	6607.4	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #6	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C2C(C)(C)C1	6572.4	Semi standard non polar	33892256
Dimoracin,2TBDMS,isomer #7	CC1=CC2C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3OC(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C2C(C)(C)C1	6550.2	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 - Dimoracin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-0201092000-cb3448d61a9cd4261c8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-1100009000-1622f1b2c4d3363f72fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimoracin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	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 - Dimoracin 10V, Positive-QTOF	splash10-014i-0005029000-1479c8888dc6da2101d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 20V, Positive-QTOF	splash10-02os-2239063000-6e165f6e4e5f501fa3b0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 40V, Positive-QTOF	splash10-05c6-7289020000-25290b5756b296f9fd8d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 10V, Negative-QTOF	splash10-014i-0010009000-7e1bc65095f122bd3e10	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 20V, Negative-QTOF	splash10-014i-0021049000-23196d7eb9a97ede9f0f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 40V, Negative-QTOF	splash10-00tg-0362090000-43bf96fd0743ec20644a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 10V, Positive-QTOF	splash10-014i-0002009000-8054f8bb6e30e2753938	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 20V, Positive-QTOF	splash10-00or-0609004000-7b89e2e26edc6ee3bb94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 40V, Positive-QTOF	splash10-05fr-0319081000-93e6860d74dd552090e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 10V, Negative-QTOF	splash10-014i-0000009000-c7c0e3ff939c6a513818	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 20V, Negative-QTOF	splash10-014i-0010019000-eef54e1dd06b455cd869	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimoracin 40V, Negative-QTOF	splash10-0a4i-0752190000-133d09dbb1dbc4acad37	2021-09-24	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

FDB001378

KNApSAcK ID

Not Available

Chemspider ID

35013127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750953

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813431

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 Dimoracin (HMDB0030068)

MOL for HMDB0030068 (Dimoracin)

3D MOL for HMDB0030068 (Dimoracin)

3D SDF for HMDB0030068 (Dimoracin)

3D-SDF for HMDB0030068 (Dimoracin)

PDB for HMDB0030068 (Dimoracin)

3D PDB for HMDB0030068 (Dimoracin)

SMILES for HMDB0030068 (Dimoracin)

INCHI for HMDB0030068 (Dimoracin)

Structure for HMDB0030068 (Dimoracin)

3D Structure for HMDB0030068 (Dimoracin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra