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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:51 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030112

Secondary Accession Numbers

HMDB30112

Metabolite Identification

Common Name

Kuwanon J

Description

Kuwanon J belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Kuwanon J has been detected, but not quantified in, fruits. This could make kuwanon J a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Kuwanon J.

Structure

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


  Mrv0541 05061307372D          

 50 54  0  0  0  0            999 V2000
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M  END

HMDB0030112
     RDKit          3D
Kuwanon J
 88 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307372D          

 50 54  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+

> <INCHI_KEY>
KBAPHKOHTBBCTO-AWNIVKPZSA-N

> <FORMULA>
C40H38O10

> <MOLECULAR_WEIGHT>
678.7237

> <EXACT_MASS>
678.246497436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.45379157654419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
8.884605224333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.832688357399961

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2877883428229175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911209868322

> <JCHEM_POLAR_SURFACE_AREA>
195.98

> <JCHEM_REFRACTIVITY>
193.2578000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030112
     RDKit          3D
Kuwanon J
 88 92  0  0  0  0  0  0  0  0999 V2000
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 33 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
 50 88  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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.419 -11.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.433 -10.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.426 -13.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.915 -12.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.943 -10.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.440 -11.908   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.834 -13.948   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.467  -4.512   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.951 -12.206   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    9   20                                                       
CONECT    5    7   22                                                       
CONECT    6   13   22                                                       
CONECT    7    5   23                                                       
CONECT    8   10   24                                                       
CONECT    9    4   26                                                       
CONECT   10    8   25                                                       
CONECT   11   15   27                                                       
CONECT   12   14   28                                                       
CONECT   13    6   31                                                       
CONECT   14   12   32                                                       
CONECT   15   11   33                                                       
CONECT   16   21   29                                                       
CONECT   17   21   30                                                       
CONECT   18   23   34                                                       
CONECT   19   24   35                                                       
CONECT   20    1    2    4                                                  
CONECT   21    3   16   17                                                  
CONECT   22    5    6   34                                                  
CONECT   23    7   18   41                                                  
CONECT   24    8   19   42                                                  
CONECT   25   10   29   35                                                  
CONECT   26    9   32   38                                                  
CONECT   27   11   31   39                                                  
CONECT   28   12   38   40                                                  
CONECT   29   16   25   36                                                  
CONECT   30   17   36   37                                                  
CONECT   31   13   27   43                                                  
CONECT   32   14   26   44                                                  
CONECT   33   15   37   45                                                  
CONECT   34   18   22   46                                                  
CONECT   35   19   25   47                                                  
CONECT   36   29   30   40                                                  
CONECT   37   30   33   39                                                  
CONECT   38   26   28   48                                                  
CONECT   39   27   37   49                                                  
CONECT   40   28   36   50                                                  
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0030112
HETATM    1  C1  UNL     1      -5.232  -5.350  -0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.872  -4.035  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.349  -3.964  -0.467  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.178  -2.955  -0.959  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.688  -2.961  -1.112  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.042  -1.930  -0.255  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.985  -2.084   1.117  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.535  -3.216   1.652  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.397  -1.123   1.888  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.852   0.016   1.311  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.893   0.200  -0.038  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.332   1.373  -0.650  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.398   1.398  -1.960  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.705   2.551  -0.097  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.674   2.708   0.119  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.834   1.923  -0.313  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.976   2.683  -0.639  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.905   4.086  -0.774  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.166   2.050  -0.828  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.301   0.684  -0.714  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.216  -0.109  -0.399  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.354  -1.544  -0.191  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.415  -2.306   0.125  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.698  -2.159  -0.345  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.893  -3.432  -0.113  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.104  -4.199  -0.200  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.016  -5.558   0.127  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.112  -6.380   0.117  1.00  0.00           C  
HETATM   29  C25 UNL     1       8.363  -5.896  -0.221  1.00  0.00           C  
HETATM   30  O5  UNL     1       9.481  -6.730  -0.232  1.00  0.00           O  
HETATM   31  C26 UNL     1       8.459  -4.573  -0.541  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.355  -3.749  -0.531  1.00  0.00           C  
HETATM   33  O6  UNL     1       7.500  -2.428  -0.864  1.00  0.00           O  
HETATM   34  C28 UNL     1       2.000   0.536  -0.208  1.00  0.00           C  
HETATM   35  O7  UNL     1       0.925  -0.226   0.095  1.00  0.00           O  
HETATM   36  C29 UNL     1       1.120   4.132   0.432  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.541   5.131  -0.140  1.00  0.00           C  
HETATM   38  C31 UNL     1       1.052   6.510   0.227  1.00  0.00           C  
HETATM   39  C32 UNL     1      -0.547   4.888  -1.071  1.00  0.00           C  
HETATM   40  C33 UNL     1      -1.426   3.726  -0.827  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.582   4.128   0.023  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.439   5.241   0.859  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.424   5.662   1.723  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.601   4.942   1.752  1.00  0.00           C  
HETATM   45  O8  UNL     1      -5.635   5.313   2.607  1.00  0.00           O  
HETATM   46  C38 UNL     1      -4.766   3.845   0.936  1.00  0.00           C  
HETATM   47  C39 UNL     1      -3.770   3.438   0.077  1.00  0.00           C  
HETATM   48  O9  UNL     1      -3.970   2.330  -0.742  1.00  0.00           O  
HETATM   49  C40 UNL     1      -2.501  -0.803  -0.823  1.00  0.00           C  
HETATM   50  O10 UNL     1      -2.508  -0.556  -2.169  1.00  0.00           O  
HETATM   51  H1  UNL     1      -5.980  -6.186  -0.543  1.00  0.00           H  
HETATM   52  H2  UNL     1      -5.032  -5.426   0.732  1.00  0.00           H  
HETATM   53  H3  UNL     1      -4.386  -5.581  -0.999  1.00  0.00           H  
HETATM   54  H4  UNL     1      -7.680  -2.957  -0.092  1.00  0.00           H  
HETATM   55  H5  UNL     1      -7.871  -4.209  -1.417  1.00  0.00           H  
HETATM   56  H6  UNL     1      -7.641  -4.703   0.332  1.00  0.00           H  
HETATM   57  H7  UNL     1      -5.679  -2.022  -1.146  1.00  0.00           H  
HETATM   58  H8  UNL     1      -3.496  -2.712  -2.162  1.00  0.00           H  
HETATM   59  H9  UNL     1      -3.226  -3.922  -0.846  1.00  0.00           H  
HETATM   60  H10 UNL     1      -3.567  -3.480   2.616  1.00  0.00           H  
HETATM   61  H11 UNL     1      -2.361  -1.275   2.952  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.405   0.728   1.988  1.00  0.00           H  
HETATM   63  H13 UNL     1      -1.249   2.600   0.976  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.746   2.338   1.324  1.00  0.00           H  
HETATM   65  H15 UNL     1       3.705   4.627  -1.011  1.00  0.00           H  
HETATM   66  H16 UNL     1       5.036   2.667  -1.068  1.00  0.00           H  
HETATM   67  H17 UNL     1       5.256   0.221  -0.880  1.00  0.00           H  
HETATM   68  H18 UNL     1       5.549  -1.587  -0.654  1.00  0.00           H  
HETATM   69  H19 UNL     1       3.967  -3.967   0.195  1.00  0.00           H  
HETATM   70  H20 UNL     1       5.069  -5.992   0.402  1.00  0.00           H  
HETATM   71  H21 UNL     1       7.032  -7.436   0.374  1.00  0.00           H  
HETATM   72  H22 UNL     1      10.045  -6.845   0.631  1.00  0.00           H  
HETATM   73  H23 UNL     1       9.413  -4.117  -0.818  1.00  0.00           H  
HETATM   74  H24 UNL     1       8.407  -2.063  -1.113  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.661  -1.118   0.236  1.00  0.00           H  
HETATM   76  H26 UNL     1       1.916   4.243   1.160  1.00  0.00           H  
HETATM   77  H27 UNL     1       0.772   7.264  -0.558  1.00  0.00           H  
HETATM   78  H28 UNL     1       0.655   6.769   1.232  1.00  0.00           H  
HETATM   79  H29 UNL     1       2.156   6.536   0.257  1.00  0.00           H  
HETATM   80  H30 UNL     1      -0.137   4.854  -2.132  1.00  0.00           H  
HETATM   81  H31 UNL     1      -1.155   5.845  -1.111  1.00  0.00           H  
HETATM   82  H32 UNL     1      -1.846   3.378  -1.790  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.538   5.832   0.870  1.00  0.00           H  
HETATM   84  H34 UNL     1      -3.265   6.519   2.348  1.00  0.00           H  
HETATM   85  H35 UNL     1      -6.330   5.957   2.267  1.00  0.00           H  
HETATM   86  H36 UNL     1      -5.688   3.253   0.934  1.00  0.00           H  
HETATM   87  H37 UNL     1      -4.832   1.805  -0.720  1.00  0.00           H  
HETATM   88  H38 UNL     1      -2.857  -1.064  -2.926  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4    4
CONECT    3   54   55   56
CONECT    4    5   57
CONECT    5    6   58   59
CONECT    6    7    7   49
CONECT    7    8    9
CONECT    8   60
CONECT    9   10   10   61
CONECT   10   11   62
CONECT   11   12   49   49
CONECT   12   13   13   14
CONECT   14   15   40   63
CONECT   15   16   36   64
CONECT   16   17   17   34
CONECT   17   18   19
CONECT   18   65
CONECT   19   20   20   66
CONECT   20   21   67
CONECT   21   22   34   34
CONECT   22   23   23   24
CONECT   24   25   25   68
CONECT   25   26   69
CONECT   26   27   27   32
CONECT   27   28   70
CONECT   28   29   29   71
CONECT   29   30   31
CONECT   30   72
CONECT   31   32   32   73
CONECT   32   33
CONECT   33   74
CONECT   34   35
CONECT   35   75
CONECT   36   37   37   76
CONECT   37   38   39
CONECT   38   77   78   79
CONECT   39   40   80   81
CONECT   40   41   82
CONECT   41   42   42   47
CONECT   42   43   83
CONECT   43   44   44   84
CONECT   44   45   46
CONECT   45   85
CONECT   46   47   47   86
CONECT   47   48
CONECT   48   87
CONECT   49   50
CONECT   50   88
END

HMDB0030112
     RDKit          3D
Kuwanon J
 88 92  0  0  0  0  0  0  0  0999 V2000
   -5.2321   -5.3497   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -4.0351   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3486   -3.9641   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -2.9546   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -2.9606   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -1.9302   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -2.0840    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -3.2157    1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.1225    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    0.0158    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.1996   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.3729   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    1.3978   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.5509   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7078    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    1.9234   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    2.6829   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    4.0855   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.0502   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.6836   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.1091   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.5440   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -2.3055    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -2.1590   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.4325   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   -4.1990   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -5.5581    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -6.3805    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -5.8957   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4810   -6.7300   -0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -4.5731   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -3.7492   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -2.4282   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.5363   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -0.2264    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    4.1318    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    5.1306   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    6.5105    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    4.8876   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    3.7259   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    4.1276    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    5.2409    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    5.6616    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    4.9416    1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    5.3129    2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    3.8448    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    3.4376    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.3303   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.8032   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.5562   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803   -6.1862   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -5.4262    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -5.5806   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6802   -2.9572   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8707   -4.2087   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6414   -4.7027    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -2.0220   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -2.7116   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -3.9218   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -3.4801    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.2748    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.7276    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.6003    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    2.3378    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    4.6273   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    2.6669   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    0.2212   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -1.5866   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -3.9672    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -5.9924    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   -7.4359    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -6.8450    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -4.1168   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -2.0633   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.1184    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    4.2431    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    7.2639   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    6.7693    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    6.5362    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    4.8545   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    5.8449   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    3.3785   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    5.8321    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    6.5190    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    5.9566    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    3.2535    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318    1.8046   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -1.0637   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 50 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₀

Average Molecular Weight

678.7237

Monoisotopic Molecular Weight

678.246497436

IUPAC Name

(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

83709-26-6

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+

InChI Key

KBAPHKOHTBBCTO-AWNIVKPZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl-phenylketone
Hydroxycinnamic acid or derivatives
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Styrene
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.2e-06 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	0.0023 g/L	ALOGPS
logP	5.02	ALOGPS
logP	8.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	195.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.26 m³·mol⁻¹	ChemAxon
Polarizability	72.45 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	245.955	30932474
DeepCCS	[M-H]-	244.13	30932474
DeepCCS	[M-2H]-	277.658	30932474
DeepCCS	[M+Na]+	251.561	30932474
AllCCS	[M+H]+	263.9	32859911
AllCCS	[M+H-H2O]+	262.8	32859911
AllCCS	[M+NH4]+	264.9	32859911
AllCCS	[M+Na]+	265.2	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	242.0	32859911
AllCCS	[M+HCOO]-	245.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-5875649000-6e4d8acf9be48b7af082	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon J GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Kuwanon J 10V, Positive-QTOF	splash10-01t9-0200139000-1ad2373d5ad4304d6ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 20V, Positive-QTOF	splash10-0j4i-1622269000-7114880d875728bddbbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 40V, Positive-QTOF	splash10-000i-1916322000-1418c549342cdae1e273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 10V, Negative-QTOF	splash10-004i-0100019000-e6362afe994442b2c99f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 20V, Negative-QTOF	splash10-056r-0540129000-ebc3979615b8a4feda62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 40V, Negative-QTOF	splash10-056r-0941105000-fdec345ed44b0a3a186b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 10V, Positive-QTOF	splash10-00fr-0000029000-494754e2b13c85fced13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 20V, Positive-QTOF	splash10-00fr-0400239000-382293839db06f25ad02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 40V, Positive-QTOF	splash10-00kr-0900102000-5196a88648a07fc502e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 10V, Negative-QTOF	splash10-004i-0000109000-fe359a75cee2e7e6a715	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 20V, Negative-QTOF	splash10-06vi-0610349000-86e0db054d1d647e377c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon J 40V, Negative-QTOF	splash10-0pi0-1361519000-89b8c1e36f4d9657d3dc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB001913

KNApSAcK ID

C00008088

Chemspider ID

8570227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10394786

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817141

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 Kuwanon J (HMDB0030112)

MOL for HMDB0030112 (Kuwanon J)

3D MOL for HMDB0030112 (Kuwanon J)

3D SDF for HMDB0030112 (Kuwanon J)

3D-SDF for HMDB0030112 (Kuwanon J)

PDB for HMDB0030112 (Kuwanon J)

3D PDB for HMDB0030112 (Kuwanon J)

SMILES for HMDB0030112 (Kuwanon J)

INCHI for HMDB0030112 (Kuwanon J)

Structure for HMDB0030112 (Kuwanon J)

3D Structure for HMDB0030112 (Kuwanon J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra