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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:33 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030069

Secondary Accession Numbers

HMDB30069

Metabolite Identification

Common Name

Chalcomoracin

Description

Chalcomoracin 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 a significant number of articles have been published on Chalcomoracin.

Structure

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


  Mrv0541 02241218222D          

 48 53  0  0  0  0            999 V2000
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0030069
     RDKit          3D
Chalcomoracin
 84 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241218222D          

 48 53  0  0  0  0            999 V2000
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  1  6  2  0  0  0  0
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  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030069

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C(=CC=C1O)C(=O)C1C(CC(C)=CC1C1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3

> <INCHI_KEY>
SEHVRKPXIDOTRX-UHFFFAOYSA-N

> <FORMULA>
C39H36O9

> <MOLECULAR_WEIGHT>
648.6977

> <EXACT_MASS>
648.23593275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43343878613425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
8.347440939333334

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.441827052303006

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606368336098168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911196952165

> <JCHEM_POLAR_SURFACE_AREA>
171.82

> <JCHEM_REFRACTIVITY>
184.31270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030069
     RDKit          3D
Chalcomoracin
 84 89  0  0  0  0  0  0  0  0999 V2000
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   -1.6154    1.1663    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 84  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  C   UNK     0      -6.108  -3.838   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.108  -5.378   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.775  -6.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.441  -5.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.441  -3.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.775  -3.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.775  -1.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.108  -0.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.108   0.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.775   1.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.441   0.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308   2.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.027   1.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.362   2.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.362   3.554   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.694   4.324   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.855   5.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.362   6.174   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.132   7.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.672   7.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.442   6.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.672   4.842   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.132   4.842   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.100   3.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.441  -0.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.907  -2.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.907  -4.224   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.240  -4.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.240  -6.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.907  -7.304   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.427  -6.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.762  -7.304   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.094  -6.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.429  -7.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.761  -6.534   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.027   4.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.308   3.554   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.640   4.324   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.427  -4.994   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.762  -4.224   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.442   1.552   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.429  -8.844   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.775  -7.689   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.442  -3.068   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.907  -8.844   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.427  -1.452   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.027  -0.296   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.442   8.844   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   16   23                                                       
CONECT   25    7   11   26                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34                                                            
CONECT   36   15   37                                                       
CONECT   37   12   36   38                                                  
CONECT   38   37                                                            
CONECT   39   27   31   40                                                  
CONECT   40   39                                                            
CONECT   41    9                                                            
CONECT   42   34                                                            
CONECT   43    3                                                            
CONECT   44    1                                                            
CONECT   45   30                                                            
CONECT   46   26                                                            
CONECT   47   13                                                            
CONECT   48   20                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0030069
HETATM    1  C1  UNL     1      -8.553   2.539  -0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.712   1.522   0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.124   0.096   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.619   1.907   1.317  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.723   0.987   2.039  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.284   1.094   1.663  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.515   2.105   2.164  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.124   3.040   2.972  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.182   2.139   1.838  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.615   1.166   1.012  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.359   0.138   0.491  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.771  -0.821  -0.420  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.603  -1.646  -0.912  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.375  -0.931  -0.823  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.696  -1.067   0.166  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.765  -0.057   0.261  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.757  -0.287   1.204  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.703  -1.387   2.080  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.836   0.537   1.346  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.008   1.671   0.551  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.215   2.465   0.672  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.499   3.702   0.199  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.808   3.985   0.612  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.574   5.093   0.396  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.861   5.129   0.913  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.336   4.065   1.622  1.00  0.00           C  
HETATM   27  O4  UNL     1      10.612   4.082   2.140  1.00  0.00           O  
HETATM   28  C24 UNL     1       8.538   2.937   1.835  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.241   2.873   1.326  1.00  0.00           C  
HETATM   30  O5  UNL     1       6.278   1.996   1.344  1.00  0.00           O  
HETATM   31  C26 UNL     1       3.030   1.908  -0.377  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.926   1.045  -0.513  1.00  0.00           C  
HETATM   33  O6  UNL     1       1.045   1.435  -1.506  1.00  0.00           O  
HETATM   34  C28 UNL     1       1.517  -2.322  -0.035  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.820  -2.766  -1.210  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.630  -3.969  -1.426  1.00  0.00           C  
HETATM   37  C31 UNL     1       1.225  -2.057  -2.406  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.254  -1.834  -1.959  1.00  0.00           C  
HETATM   39  C33 UNL     1      -0.855  -3.136  -2.139  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.087  -3.576  -3.483  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.818  -4.682  -3.800  1.00  0.00           C  
HETATM   42  C36 UNL     1      -2.383  -5.449  -2.820  1.00  0.00           C  
HETATM   43  O7  UNL     1      -3.131  -6.578  -3.199  1.00  0.00           O  
HETATM   44  C37 UNL     1      -2.198  -5.082  -1.514  1.00  0.00           C  
HETATM   45  C38 UNL     1      -1.448  -3.954  -1.216  1.00  0.00           C  
HETATM   46  O8  UNL     1      -1.311  -3.693   0.145  1.00  0.00           O  
HETATM   47  C39 UNL     1      -3.708   0.108   0.823  1.00  0.00           C  
HETATM   48  O9  UNL     1      -4.553  -0.840   0.384  1.00  0.00           O  
HETATM   49  H1  UNL     1      -8.765   3.418   0.622  1.00  0.00           H  
HETATM   50  H2  UNL     1      -7.988   2.935  -0.880  1.00  0.00           H  
HETATM   51  H3  UNL     1      -9.528   2.068  -0.331  1.00  0.00           H  
HETATM   52  H4  UNL     1      -8.418  -0.114   1.762  1.00  0.00           H  
HETATM   53  H5  UNL     1      -7.300  -0.580   0.416  1.00  0.00           H  
HETATM   54  H6  UNL     1      -9.005  -0.091   0.014  1.00  0.00           H  
HETATM   55  H7  UNL     1      -6.352   2.962   1.303  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.780   1.109   3.144  1.00  0.00           H  
HETATM   57  H9  UNL     1      -6.088  -0.059   1.870  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.641   3.809   3.374  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.597   2.956   2.254  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.546   1.317   0.829  1.00  0.00           H  
HETATM   61  H13 UNL     1      -0.226   0.150  -1.231  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.235  -1.190   1.190  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.441  -1.543   2.786  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.599   0.332   2.093  1.00  0.00           H  
HETATM   65  H17 UNL     1       4.885   4.380  -0.383  1.00  0.00           H  
HETATM   66  H18 UNL     1       7.218   5.933  -0.153  1.00  0.00           H  
HETATM   67  H19 UNL     1       9.495   6.018   0.746  1.00  0.00           H  
HETATM   68  H20 UNL     1      10.982   3.280   2.663  1.00  0.00           H  
HETATM   69  H21 UNL     1       8.900   2.101   2.386  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.116   2.789  -1.021  1.00  0.00           H  
HETATM   71  H23 UNL     1       1.171   2.243  -2.040  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.817  -2.854   0.851  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.340  -4.137  -0.545  1.00  0.00           H  
HETATM   74  H26 UNL     1       1.933  -4.861  -1.381  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.206  -3.989  -2.382  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.745  -1.132  -2.568  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.263  -2.736  -3.242  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.610  -1.215  -2.880  1.00  0.00           H  
HETATM   79  H31 UNL     1      -0.653  -2.972  -4.261  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.971  -4.967  -4.835  1.00  0.00           H  
HETATM   81  H33 UNL     1      -2.643  -7.484  -3.297  1.00  0.00           H  
HETATM   82  H34 UNL     1      -2.628  -5.674  -0.709  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.688  -4.231   0.877  1.00  0.00           H  
HETATM   84  H36 UNL     1      -4.528  -1.601  -0.161  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    4
CONECT    3   52   53   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7    7   47
CONECT    7    8    9
CONECT    8   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   47   47
CONECT   12   13   13   14
CONECT   14   15   38   61
CONECT   15   16   34   62
CONECT   16   17   17   32
CONECT   17   18   19
CONECT   18   63
CONECT   19   20   20   64
CONECT   20   21   31
CONECT   21   22   22   30
CONECT   22   23   65
CONECT   23   24   24   29
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   28
CONECT   27   68
CONECT   28   29   29   69
CONECT   29   30
CONECT   31   32   32   70
CONECT   32   33
CONECT   33   71
CONECT   34   35   35   72
CONECT   35   36   37
CONECT   36   73   74   75
CONECT   37   38   76   77
CONECT   38   39   78
CONECT   39   40   40   45
CONECT   40   41   79
CONECT   41   42   42   80
CONECT   42   43   44
CONECT   43   81
CONECT   44   45   45   82
CONECT   45   46
CONECT   46   83
CONECT   47   48
CONECT   48   84
END

HMDB0030069
     RDKit          3D
Chalcomoracin
 84 89  0  0  0  0  0  0  0  0999 V2000
   -8.5531    2.5392   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    1.5221    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237    0.0957    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    1.9072    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    0.9865    2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    1.0938    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    2.1049    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    3.0400    2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.1386    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.1663    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.1375    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.8207   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.6457   -0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -0.9311   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -1.0674    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.0572    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -0.2866    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.3867    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.5365    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.6711    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    2.4649    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    3.7022    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    3.9852    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    5.0935    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8610    5.1286    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362    4.0645    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122    4.0817    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    2.9367    1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410    2.8735    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    1.9956    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.9085   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.0446   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    1.4349   -1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -2.3217   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.7659   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.9688   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -2.0568   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -1.8339   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.1355   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -3.5764   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -4.6823   -3.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834   -5.4491   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -6.5780   -3.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -5.0823   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.9539   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -3.6926    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.1081    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -0.8404    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7654    3.4176    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882    2.9350   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5281    2.0683   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4176   -0.1144    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003   -0.5798    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053   -0.0913    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518    2.9625    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    1.1091    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -0.0585    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    3.8087    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    2.9561    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.3175    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    0.1496   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.1897    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.5434    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    0.3319    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    4.3802   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    5.9335   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4953    6.0182    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9820    3.2802    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997    2.1014    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    2.7892   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.2427   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -2.8535    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -4.1374   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -4.8613   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -3.9886   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.1317   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -2.7364   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.2153   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -2.9719   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -4.9672   -4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -7.4842   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -5.6742   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -4.2307    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.6011   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chalcomoracin	MeSH

Chemical Formula

C₃₉H₃₆O₉

Average Molecular Weight

648.6977

Monoisotopic Molecular Weight

648.23593275

IUPAC Name

2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Traditional Name

2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS Registry Number

76472-89-4

SMILES

CC(C)=CCC1=C(O)C(=CC=C1O)C(=O)C1C(CC(C)=CC1C1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3

InChI Key

SEHVRKPXIDOTRX-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
Linear 1,7-diphenylheptane skeleton
2-phenylbenzofuran
Phenylbenzofuran
Alkyl-phenylketone
Benzofuran
Phenylketone
Benzoyl
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030069)

Cellular substructure

Membrane (HMDB: HMDB0030069)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030069)

Source

Endogenous

Endogenous (HMDB: HMDB0030069)

Plant

Plant (HMDB: HMDB0030069)

Exogenous

Food

Food (HMDB: HMDB0030069)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	5.29	ALOGPS
logP	8.35	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	171.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.31 m³·mol⁻¹	ChemAxon
Polarizability	69.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.596	31661259
DarkChem	[M-H]-	242.225	31661259
DeepCCS	[M+H]+	243.391	30932474
DeepCCS	[M-H]-	241.566	30932474
DeepCCS	[M-2H]-	274.841	30932474
DeepCCS	[M+Na]+	249.031	30932474
AllCCS	[M+H]+	258.7	32859911
AllCCS	[M+H-H2O]+	257.4	32859911
AllCCS	[M+NH4]+	259.8	32859911
AllCCS	[M+Na]+	260.2	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	229.5	32859911
AllCCS	[M+HCOO]-	232.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chalcomoracin,1TMS,isomer #1	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6118.1	Semi standard non polar	33892256
Chalcomoracin,1TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6156.7	Semi standard non polar	33892256
Chalcomoracin,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6149.7	Semi standard non polar	33892256
Chalcomoracin,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6208.5	Semi standard non polar	33892256
Chalcomoracin,1TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6157.5	Semi standard non polar	33892256
Chalcomoracin,1TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6187.5	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6135.8	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6182.5	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6173.3	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6157.6	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6151.1	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6171.9	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #15	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6172.7	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #16	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	6169.5	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6139.8	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6166.9	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	6150.1	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	6141.3	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6140.6	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6155.8	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6142.5	Semi standard non polar	33892256
Chalcomoracin,2TMS,isomer #9	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6137.0	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6055.9	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	6062.2	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	6050.4	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #12	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6056.5	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #13	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6012.8	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #14	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	5981.1	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #15	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	5955.8	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #16	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6012.7	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #17	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	5990.9	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #18	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	5988.9	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #19	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(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)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6103.1	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6072.7	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #20	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6069.5	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #21	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6046.9	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #22	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	6032.7	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #23	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	6009.6	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #24	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	6000.3	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #25	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	6041.7	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	6036.5	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	6030.0	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6109.5	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	6080.2	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #7	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	6043.4	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	6030.4	Semi standard non polar	33892256
Chalcomoracin,3TMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	6072.0	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	6420.9	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6444.8	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6442.3	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6490.8	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	6452.0	Semi standard non polar	33892256
Chalcomoracin,1TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	6471.5	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	6609.5	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(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)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6653.0	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(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)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6660.0	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	6643.3	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	6614.2	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	6687.5	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #15	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	6663.8	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #16	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O	6652.6	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	6611.9	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	6653.5	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O[Si](C)(C)C(C)(C)C	6638.6	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	6610.2	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6613.3	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O)=C1O	6652.8	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	6637.0	Semi standard non polar	33892256
Chalcomoracin,2TBDMS,isomer #9	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	6609.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Chalcomoracin EI-B (Non-derivatized)	splash10-0006-5964000000-b25faf1953c08dea8210	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcomoracin CI-B (Non-derivatized)	splash10-0006-0494000000-a7e88a1565fe840315d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcomoracin EI-B (Non-derivatized)	splash10-0006-5964000000-b25faf1953c08dea8210	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcomoracin CI-B (Non-derivatized)	splash10-0006-0494000000-a7e88a1565fe840315d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-3962304000-c6295eb91de405d697c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcomoracin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Chalcomoracin 10V, Positive-QTOF	splash10-0002-0110319000-22085b9218e49b36901a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 20V, Positive-QTOF	splash10-060u-3771946000-da3b5f9b1be39d270748	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 40V, Positive-QTOF	splash10-0a4i-3974401000-e44c831be5c2022e02ca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 10V, Negative-QTOF	splash10-0002-0000009000-c5b432b3c33fe5a354a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 20V, Negative-QTOF	splash10-002e-0340209000-93a461468f5c74edc296	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 40V, Negative-QTOF	splash10-0a6r-1940005000-546b7d3c5c764eb7cfc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 10V, Positive-QTOF	splash10-0006-0000291000-518ca1e1812cc1a6543a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 20V, Positive-QTOF	splash10-0006-0400790000-31c66e0655140b29807d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 40V, Positive-QTOF	splash10-0007-0110911000-c9cf407f852da72bd597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 10V, Negative-QTOF	splash10-0002-0000009000-74d313b5e47812ed0175	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 20V, Negative-QTOF	splash10-0002-0110139000-a943da51bc8afdb77f94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcomoracin 40V, Negative-QTOF	splash10-004i-1311769000-759c6cf3010db65ec7dd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001379

KNApSAcK ID

C00008086

Chemspider ID

384495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

434768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Chalcomoracin (HMDB0030069)

MOL for HMDB0030069 (Chalcomoracin)

3D MOL for HMDB0030069 (Chalcomoracin)

3D SDF for HMDB0030069 (Chalcomoracin)

3D-SDF for HMDB0030069 (Chalcomoracin)

PDB for HMDB0030069 (Chalcomoracin)

3D PDB for HMDB0030069 (Chalcomoracin)

SMILES for HMDB0030069 (Chalcomoracin)

INCHI for HMDB0030069 (Chalcomoracin)

Structure for HMDB0030069 (Chalcomoracin)

3D Structure for HMDB0030069 (Chalcomoracin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra