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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:52 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030115

Secondary Accession Numbers

HMDB30115

Metabolite Identification

Common Name

Kuwanon V

Description

Kuwanon V 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. Based on a literature review very few articles have been published on Kuwanon V.

Structure

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


  Mrv0541 05061305002D          

 48 52  0  0  0  0            999 V2000
   -0.8152    6.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    6.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 38  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  2  0  0  0  0
M  END

HMDB0030115
     RDKit          3D
Kuwanon V
 86 90  0  0  0  0  0  0  0  0999 V2000
   -5.7312    5.0911    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    3.8575   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    3.5569   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    3.0322   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.2401   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1787    1.9584    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    2.8944    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.8613    2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305002D          

 48 52  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030115

> <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=CC=C(O)C=C3)=C2O)C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O8/c1-22(2)4-14-28-34(44)18-16-30(38(28)46)40(48)36-31(25-8-12-27(42)13-9-25)20-23(3)21-32(36)37-35(45)19-15-29(39(37)47)33(43)17-7-24-5-10-26(41)11-6-24/h4-13,15-19,21,31-32,36,41-42,44-47H,14,20H2,1-3H3/b17-7+

> <INCHI_KEY>
SUQUIVSLHDOSQP-REZTVBANSA-N

> <FORMULA>
C40H38O8

> <MOLECULAR_WEIGHT>
646.7249

> <EXACT_MASS>
646.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3516929390171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
9.491735867666668

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.867143770090106

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3016684371667395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.963190399997475

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
189.2960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030115
     RDKit          3D
Kuwanon V
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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      -1.522  12.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.028  14.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.454   1.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.362  12.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.622   1.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.955   4.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.288   4.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.314   8.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.851   7.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.955   1.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.289   3.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.790   9.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.327   8.828   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.362  10.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.713   1.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.363   8.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.046   3.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.363   9.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.047   1.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.899   4.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.917   2.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.028  12.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.424   2.969   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.622   3.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.345   7.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.289   1.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.297   9.972   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.695   9.878   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.713   3.473   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.029   7.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.869   5.578   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.887   3.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.379   4.243   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.029  10.648   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.380   1.933   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.363   5.258   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.380   3.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.695   8.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.047   4.243   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.029   6.028   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.623   1.163   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.773  11.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.379   5.783   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.029  12.188   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.714   1.163   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.362   7.568   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.047   5.783   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.695   5.258   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   14   22                                                       
CONECT    5   10   24                                                       
CONECT    6   11   24                                                       
CONECT    7   17   24                                                       
CONECT    8   12   25                                                       
CONECT    9   13   25                                                       
CONECT   10    5   26                                                       
CONECT   11    6   26                                                       
CONECT   12    8   27                                                       
CONECT   13    9   27                                                       
CONECT   14    4   28                                                       
CONECT   15   19   29                                                       
CONECT   16   18   30                                                       
CONECT   17    7   33                                                       
CONECT   18   16   34                                                       
CONECT   19   15   35                                                       
CONECT   20   23   31                                                       
CONECT   21   23   32                                                       
CONECT   22    1    2    4                                                  
CONECT   23    3   20   21                                                  
CONECT   24    5    6    7                                                  
CONECT   25    8    9   31                                                  
CONECT   26   10   11   41                                                  
CONECT   27   12   13   42                                                  
CONECT   28   14   34   38                                                  
CONECT   29   15   33   39                                                  
CONECT   30   16   38   40                                                  
CONECT   31   20   25   36                                                  
CONECT   32   21   36   37                                                  
CONECT   33   17   29   43                                                  
CONECT   34   18   28   44                                                  
CONECT   35   19   37   45                                                  
CONECT   36   31   32   40                                                  
CONECT   37   32   35   39                                                  
CONECT   38   28   30   46                                                  
CONECT   39   29   37   47                                                  
CONECT   40   30   36   48                                                  
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   33                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   38                                                            
CONECT   47   39                                                            
CONECT   48   40                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0030115
HETATM    1  C1  UNL     1      -5.731   5.091   0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.961   3.858  -0.577  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.360   3.557  -0.998  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.002   3.032  -0.915  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.585   3.240  -0.571  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.954   2.077   0.140  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.179   1.958   1.479  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.937   2.894   2.202  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.628   0.861   2.139  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.880  -0.074   1.465  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.643   0.036   0.118  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.860  -0.952  -0.659  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.737  -0.707  -1.895  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.247  -2.149  -0.125  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.872  -2.120   0.760  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.258  -1.100   1.702  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.252  -1.439   3.068  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.620  -2.629   3.498  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.855  -0.591   3.933  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.466   0.569   3.545  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.508   0.964   2.173  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.496   1.980   1.865  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.841   2.747   2.863  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.187   2.275   0.650  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.135   3.238   0.566  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.840   3.544  -0.649  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.885   4.426  -0.668  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.565   4.738  -1.843  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.198   4.160  -3.038  1.00  0.00           C  
HETATM   30  O5  UNL     1       7.838   4.428  -4.257  1.00  0.00           O  
HETATM   31  C26 UNL     1       6.158   3.275  -3.044  1.00  0.00           C  
HETATM   32  C27 UNL     1       5.488   2.974  -1.849  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.882   0.097   1.306  1.00  0.00           C  
HETATM   34  O6  UNL     1       1.848   0.423  -0.046  1.00  0.00           O  
HETATM   35  C29 UNL     1       1.497  -3.400   1.192  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.625  -4.352   0.237  1.00  0.00           C  
HETATM   37  C31 UNL     1       2.243  -5.673   0.578  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.135  -4.001  -1.105  1.00  0.00           C  
HETATM   39  C33 UNL     1      -0.176  -3.315  -1.127  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.366  -4.210  -0.921  1.00  0.00           C  
HETATM   41  C35 UNL     1      -2.464  -4.206  -1.764  1.00  0.00           C  
HETATM   42  C36 UNL     1      -3.583  -4.965  -1.502  1.00  0.00           C  
HETATM   43  C37 UNL     1      -3.650  -5.765  -0.381  1.00  0.00           C  
HETATM   44  O7  UNL     1      -4.757  -6.542  -0.080  1.00  0.00           O  
HETATM   45  C38 UNL     1      -2.584  -5.797   0.474  1.00  0.00           C  
HETATM   46  C39 UNL     1      -1.463  -5.033   0.205  1.00  0.00           C  
HETATM   47  C40 UNL     1      -2.202   1.143  -0.544  1.00  0.00           C  
HETATM   48  O8  UNL     1      -1.979   1.264  -1.879  1.00  0.00           O  
HETATM   49  H1  UNL     1      -4.806   5.593  -0.186  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.648   4.953   1.286  1.00  0.00           H  
HETATM   51  H3  UNL     1      -6.597   5.806   0.077  1.00  0.00           H  
HETATM   52  H4  UNL     1      -8.105   4.280  -0.543  1.00  0.00           H  
HETATM   53  H5  UNL     1      -7.502   3.726  -2.111  1.00  0.00           H  
HETATM   54  H6  UNL     1      -7.692   2.541  -0.822  1.00  0.00           H  
HETATM   55  H7  UNL     1      -5.305   2.137  -1.501  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.038   3.453  -1.509  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.466   4.174   0.037  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.038   2.726   3.199  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.806   0.779   3.200  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.489  -0.926   2.027  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.192  -2.566   0.528  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.754  -1.877  -0.115  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.574  -2.944   4.429  1.00  0.00           H  
HETATM   64  H16 UNL     1       1.844  -0.864   5.005  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.938   1.235   4.258  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.075   1.739  -0.275  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.353   3.793   1.458  1.00  0.00           H  
HETATM   68  H20 UNL     1       7.228   4.913   0.234  1.00  0.00           H  
HETATM   69  H21 UNL     1       8.388   5.427  -1.892  1.00  0.00           H  
HETATM   70  H22 UNL     1       7.584   4.020  -5.123  1.00  0.00           H  
HETATM   71  H23 UNL     1       5.843   2.798  -3.965  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.680   2.278  -1.946  1.00  0.00           H  
HETATM   73  H25 UNL     1       2.155   1.294  -0.368  1.00  0.00           H  
HETATM   74  H26 UNL     1       1.875  -3.654   2.167  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.117  -5.800  -0.134  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.681  -5.574   1.600  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.491  -6.454   0.469  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.016  -4.965  -1.669  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.917  -3.434  -1.710  1.00  0.00           H  
HETATM   80  H32 UNL     1      -0.343  -2.855  -2.115  1.00  0.00           H  
HETATM   81  H33 UNL     1      -2.391  -3.568  -2.654  1.00  0.00           H  
HETATM   82  H34 UNL     1      -4.438  -4.954  -2.165  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.915  -7.470  -0.371  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.591  -6.416   1.383  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.649  -5.099   0.867  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.272   1.930  -2.539  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   39   61
CONECT   15   16   35   62
CONECT   16   17   17   33
CONECT   17   18   19
CONECT   18   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   33   33
CONECT   22   23   23   24
CONECT   24   25   25   66
CONECT   25   26   67
CONECT   26   27   27   32
CONECT   27   28   68
CONECT   28   29   29   69
CONECT   29   30   31
CONECT   30   70
CONECT   31   32   32   71
CONECT   32   72
CONECT   33   34
CONECT   34   73
CONECT   35   36   36   74
CONECT   36   37   38
CONECT   37   75   76   77
CONECT   38   39   78   79
CONECT   39   40   80
CONECT   40   41   41   46
CONECT   41   42   81
CONECT   42   43   43   82
CONECT   43   44   45
CONECT   44   83
CONECT   45   46   46   84
CONECT   46   85
CONECT   47   48
CONECT   48   86
END

HMDB0030115
     RDKit          3D
Kuwanon V
 86 90  0  0  0  0  0  0  0  0999 V2000
   -5.7312    5.0911    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    3.8575   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    3.5569   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    3.0322   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.2401   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.0768    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    1.9584    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    2.8944    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.8613    2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.0740    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.0359    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.9519   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.7073   -1.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -2.1495   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -2.1201    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -1.1004    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.4386    3.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -2.6285    3.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.5912    3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.5688    3.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.9643    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.9798    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    2.7468    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    2.2745    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    3.2379    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.5436   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    4.4258   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    4.7376   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    4.1598   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.4283   -4.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.2749   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    2.9739   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.0970    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.4229   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -3.4002    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -4.3520    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -5.6732    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -4.0014   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -3.3154   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -4.2101   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -4.2060   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -4.9645   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -5.7648   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -6.5421   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -5.7969    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -5.0333    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    1.1431   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    1.2639   -1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    5.5929   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    4.9533    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    5.8055    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054    4.2797   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021    3.7258   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6918    2.5407   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    2.1366   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    3.4531   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    4.1738    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    2.7258    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.7793    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -0.9263    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.5663    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.8767   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -2.9442    4.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.8640    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.2353    4.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.7393   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    3.7927    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    4.9125    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876    5.4275   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    4.0200   -5.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    2.7985   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    2.2783   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.2941   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -3.6539    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -5.8004   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -5.5739    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -6.4538    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -4.9651   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.4340   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -2.8549   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -3.5679   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -4.9540   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -7.4697   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -6.4157    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -5.0994    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.9296   -2.5392 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₈

Average Molecular Weight

646.7249

Monoisotopic Molecular Weight

646.256668192

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89803-84-9

SMILES

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

InChI Identifier

InChI=1S/C40H38O8/c1-22(2)4-14-28-34(44)18-16-30(38(28)46)40(48)36-31(25-8-12-27(42)13-9-25)20-23(3)21-32(36)37-35(45)19-15-29(39(37)47)33(43)17-7-24-5-10-26(41)11-6-24/h4-13,15-19,21,31-32,36,41-42,44-47H,14,20H2,1-3H3/b17-7+

InChI Key

SUQUIVSLHDOSQP-REZTVBANSA-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

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030115)

Cellular substructure

Membrane (HMDB: HMDB0030115)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030115)

Source

Endogenous

Endogenous (HMDB: HMDB0030115)

Plant

Plant (HMDB: HMDB0030115)

Exogenous

Food

Food (HMDB: HMDB0030115)

Fruit

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	5.5e-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	0.0015 g/L	ALOGPS
logP	5.61	ALOGPS
logP	9.49	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	189.3 m³·mol⁻¹	ChemAxon
Polarizability	70.35 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]+	240.743	30932474
DeepCCS	[M-H]-	238.918	30932474
DeepCCS	[M-2H]-	272.159	30932474
DeepCCS	[M+Na]+	246.383	30932474
AllCCS	[M+H]+	259.9	32859911
AllCCS	[M+H-H2O]+	258.6	32859911
AllCCS	[M+NH4]+	261.1	32859911
AllCCS	[M+Na]+	261.4	32859911
AllCCS	[M-H]-	230.5	32859911
AllCCS	[M+Na-2H]-	232.9	32859911
AllCCS	[M+HCOO]-	235.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kuwanon V,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6099.0	Semi standard non polar	33892256
Kuwanon V,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6118.7	Semi standard non polar	33892256
Kuwanon V,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6143.8	Semi standard non polar	33892256
Kuwanon V,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6094.4	Semi standard non polar	33892256
Kuwanon V,1TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	6115.2	Semi standard non polar	33892256
Kuwanon V,1TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6085.5	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5977.7	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6064.6	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	6007.2	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6046.0	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5994.0	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6043.8	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #15	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5978.4	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6005.3	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6013.0	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5942.0	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6010.5	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6037.2	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #7	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6060.9	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5973.6	Semi standard non polar	33892256
Kuwanon V,2TMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6021.6	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5788.7	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5738.7	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5907.7	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5813.0	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5848.0	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5806.2	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #15	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5898.2	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #16	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5748.0	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #17	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5815.7	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #18	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5912.8	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #19	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5792.6	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5826.1	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #20	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5776.5	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5718.6	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5797.6	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5836.5	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5771.5	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5841.7	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5734.8	Semi standard non polar	33892256
Kuwanon V,3TMS,isomer #9	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5848.5	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6362.1	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6383.8	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6423.7	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6365.3	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6383.9	Semi standard non polar	33892256
Kuwanon V,1TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6352.6	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6455.8	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6541.9	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6518.4	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6517.4	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6462.4	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6454.0	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #15	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	6438.0	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6506.7	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6456.9	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6438.5	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6447.4	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6537.0	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #7	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6503.5	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6473.9	Semi standard non polar	33892256
Kuwanon V,2TBDMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C4=CC=C(O)C=C4)=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6459.4	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 - Kuwanon V GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-6896777000-b7b600d3bb0489744405	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon V GC-MS (TMS_3_3) - 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 - Kuwanon V 10V, Positive-QTOF	splash10-0002-0211329000-5ab52587855b6aeb8300	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 20V, Positive-QTOF	splash10-066s-2933585000-dc632039d2fc281131da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 40V, Positive-QTOF	splash10-01ba-1739121000-80ccfa0f423fcb5d5447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 10V, Negative-QTOF	splash10-0002-0100019000-0e3b8e62ddf133670228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 20V, Negative-QTOF	splash10-0002-0861329000-a9b1cc2214882daac9eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 40V, Negative-QTOF	splash10-004i-1923001000-59b70ff6526888efb7f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 10V, Negative-QTOF	splash10-0002-0000009000-e89fd6b5c652fb25f7dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 20V, Negative-QTOF	splash10-00kb-0520439000-4833d410c32bcf7f25de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 40V, Negative-QTOF	splash10-014i-0912427000-9cf891582b32142a530e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 10V, Positive-QTOF	splash10-0007-0000295000-c98c9e8d9d53112ea9ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 20V, Positive-QTOF	splash10-0002-0901435000-519991a6e98dcd936e6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon V 40V, Positive-QTOF	splash10-06dj-1900002000-050dd893292b9188fc1c	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

FDB001916

KNApSAcK ID

C00008095

Chemspider ID

35013135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72550349

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817171

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 V (HMDB0030115)

MOL for HMDB0030115 (Kuwanon V)

3D MOL for HMDB0030115 (Kuwanon V)

3D SDF for HMDB0030115 (Kuwanon V)

3D-SDF for HMDB0030115 (Kuwanon V)

PDB for HMDB0030115 (Kuwanon V)

3D PDB for HMDB0030115 (Kuwanon V)

SMILES for HMDB0030115 (Kuwanon V)

INCHI for HMDB0030115 (Kuwanon V)

Structure for HMDB0030115 (Kuwanon V)

3D Structure for HMDB0030115 (Kuwanon V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra