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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

HMDB0030113

Secondary Accession Numbers

HMDB30113

Metabolite Identification

Common Name

Kuwanon Q

Description

Kuwanon Q 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 Q.

Structure

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


  Mrv0541 05061305002D          

 49 53  0  0  0  0            999 V2000
    3.0850    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3700   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6674   -1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 15  8  2  0  0  0  0
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 41 25  1  0  0  0  0
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 43 32  2  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  2  0  0  0  0
M  END

HMDB0030113
     RDKit          3D
Kuwanon Q
 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.5535   -4.2272   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -4.0953    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8398   -4.5361    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -3.6245    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -3.1596   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2531   -0.7758   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305002D          

 49 53  0  0  0  0            999 V2000
    3.0850    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030113

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+

> <INCHI_KEY>
WDCSNUYKXLXPBM-OVCLIPMQSA-N

> <FORMULA>
C40H38O9

> <MOLECULAR_WEIGHT>
662.7243

> <EXACT_MASS>
662.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.27282621491254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
9.188170546000002

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.84141364434788

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.291286939801529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.963190399997475

> <JCHEM_POLAR_SURFACE_AREA>
175.75

> <JCHEM_REFRACTIVITY>
191.2769000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-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-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030113
     RDKit          3D
Kuwanon Q
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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       5.759   5.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.588   3.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.365  -4.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.978   3.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.364   1.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.032   1.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.143  -0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.692  -3.496   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.364   2.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.032   2.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.622   0.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.661   2.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.719  -7.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.730   0.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.185  -3.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.413   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.212  -7.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.032  -2.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.698  -4.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.157  -0.252   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.442   4.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.032  -3.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.698   0.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.171  -2.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.698   3.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.130   0.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.197   1.896   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.198  -5.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.416  -0.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.698  -1.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.364  -3.616   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.706  -5.276   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.051   2.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.816  -6.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.678  -1.715   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.364  -2.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.337  -4.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.880   0.389   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.171  -4.446   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.099  -1.597   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.698   4.854   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.609   2.359   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.733  -6.422   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.368   4.431   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.323  -6.543   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.706  -2.862   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.027  -0.639   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.870  -3.092   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.246  -2.625   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   12   21                                                       
CONECT    5    9   23                                                       
CONECT    6   10   23                                                       
CONECT    7   11   24                                                       
CONECT    8   15   24                                                       
CONECT    9    5   25                                                       
CONECT   10    6   25                                                       
CONECT   11    7   26                                                       
CONECT   12    4   27                                                       
CONECT   13   17   28                                                       
CONECT   14   16   29                                                       
CONECT   15    8   32                                                       
CONECT   16   14   33                                                       
CONECT   17   13   34                                                       
CONECT   18   22   30                                                       
CONECT   19   22   31                                                       
CONECT   20   26   35                                                       
CONECT   21    1    2    4                                                  
CONECT   22    3   18   19                                                  
CONECT   23    5    6   30                                                  
CONECT   24    7    8   35                                                  
CONECT   25    9   10   41                                                  
CONECT   26   11   20   42                                                  
CONECT   27   12   33   38                                                  
CONECT   28   13   32   39                                                  
CONECT   29   14   38   40                                                  
CONECT   30   18   23   36                                                  
CONECT   31   19   36   37                                                  
CONECT   32   15   28   43                                                  
CONECT   33   16   27   44                                                  
CONECT   34   17   37   45                                                  
CONECT   35   20   24   46                                                  
CONECT   36   30   31   40                                                  
CONECT   37   31   34   39                                                  
CONECT   38   27   29   47                                                  
CONECT   39   28   37   48                                                  
CONECT   40   29   36   49                                                  
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   34                                                            
CONECT   46   35                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0030113
HETATM    1  C1  UNL     1      -7.553  -4.227  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.490  -4.095   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.840  -4.536   2.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.268  -3.624   0.443  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.716  -3.160  -0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.316  -1.728  -0.886  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.253  -0.776  -1.247  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.545  -1.245  -1.530  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.955   0.554  -1.326  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.680   1.025  -1.039  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.712   0.124  -0.664  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.388   0.505  -0.251  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.589  -0.438   0.109  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.828   1.878  -0.181  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.516   1.866   0.351  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.493   0.778   0.305  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.971   0.422   1.593  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.274   0.919   2.666  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.054  -0.365   1.821  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.750  -0.855   0.732  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.320  -0.532  -0.536  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.232  -0.899  -1.655  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.025  -0.534  -2.831  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.424  -1.688  -1.367  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.338  -1.977  -2.239  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.542  -2.768  -1.945  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.454  -3.022  -2.937  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.645  -3.710  -2.684  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.907  -4.142  -1.408  1.00  0.00           C  
HETATM   30  O5  UNL     1      11.102  -4.838  -1.112  1.00  0.00           O  
HETATM   31  C26 UNL     1       9.010  -3.901  -0.404  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.808  -3.206  -0.670  1.00  0.00           C  
HETATM   33  O6  UNL     1       7.006  -3.035   0.363  1.00  0.00           O  
HETATM   34  C28 UNL     1       2.206   0.265  -0.756  1.00  0.00           C  
HETATM   35  O7  UNL     1       1.764   0.586  -2.047  1.00  0.00           O  
HETATM   36  C29 UNL     1       0.892   2.829   1.447  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.029   3.307   2.295  1.00  0.00           C  
HETATM   38  C31 UNL     1       0.469   4.271   3.383  1.00  0.00           C  
HETATM   39  C32 UNL     1      -1.356   2.858   2.140  1.00  0.00           C  
HETATM   40  C33 UNL     1      -1.781   2.693   0.698  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.121   3.988   0.153  1.00  0.00           C  
HETATM   42  C35 UNL     1      -1.362   4.626  -0.788  1.00  0.00           C  
HETATM   43  C36 UNL     1      -1.730   5.849  -1.314  1.00  0.00           C  
HETATM   44  C37 UNL     1      -2.902   6.495  -0.898  1.00  0.00           C  
HETATM   45  O8  UNL     1      -3.244   7.720  -1.444  1.00  0.00           O  
HETATM   46  C38 UNL     1      -3.683   5.847   0.072  1.00  0.00           C  
HETATM   47  C39 UNL     1      -3.285   4.617   0.575  1.00  0.00           C  
HETATM   48  C40 UNL     1      -3.065  -1.254  -0.604  1.00  0.00           C  
HETATM   49  O9  UNL     1      -2.063  -2.172  -0.235  1.00  0.00           O  
HETATM   50  H1  UNL     1      -8.310  -3.414  -0.265  1.00  0.00           H  
HETATM   51  H2  UNL     1      -7.112  -4.354  -1.351  1.00  0.00           H  
HETATM   52  H3  UNL     1      -8.121  -5.189  -0.127  1.00  0.00           H  
HETATM   53  H4  UNL     1      -7.824  -5.011   2.076  1.00  0.00           H  
HETATM   54  H5  UNL     1      -6.876  -3.604   2.725  1.00  0.00           H  
HETATM   55  H6  UNL     1      -6.057  -5.251   2.466  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.578  -3.591   1.318  1.00  0.00           H  
HETATM   57  H8  UNL     1      -5.502  -3.256  -1.637  1.00  0.00           H  
HETATM   58  H9  UNL     1      -3.876  -3.797  -1.247  1.00  0.00           H  
HETATM   59  H10 UNL     1      -7.316  -0.625  -1.797  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.723   1.313  -1.602  1.00  0.00           H  
HETATM   61  H12 UNL     1      -3.507   2.082  -1.175  1.00  0.00           H  
HETATM   62  H13 UNL     1      -0.955   2.300  -1.193  1.00  0.00           H  
HETATM   63  H14 UNL     1       1.085   2.549  -0.542  1.00  0.00           H  
HETATM   64  H15 UNL     1       1.584   0.687   3.607  1.00  0.00           H  
HETATM   65  H16 UNL     1       3.404  -0.624   2.825  1.00  0.00           H  
HETATM   66  H17 UNL     1       4.608  -1.478   0.965  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.506  -2.061  -0.375  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.244  -1.622  -3.285  1.00  0.00           H  
HETATM   69  H20 UNL     1       8.299  -2.698  -3.935  1.00  0.00           H  
HETATM   70  H21 UNL     1      10.388  -3.911  -3.460  1.00  0.00           H  
HETATM   71  H22 UNL     1      11.899  -4.308  -0.836  1.00  0.00           H  
HETATM   72  H23 UNL     1       9.229  -4.245   0.616  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.831  -3.148   1.252  1.00  0.00           H  
HETATM   74  H25 UNL     1       0.952   1.170  -2.123  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.972   3.109   1.507  1.00  0.00           H  
HETATM   76  H27 UNL     1       0.964   3.729   4.228  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.425   4.757   3.730  1.00  0.00           H  
HETATM   78  H29 UNL     1       1.163   5.040   2.999  1.00  0.00           H  
HETATM   79  H30 UNL     1      -1.991   3.652   2.651  1.00  0.00           H  
HETATM   80  H31 UNL     1      -1.543   1.959   2.730  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.754   2.117   0.829  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.424   4.224  -1.199  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.096   6.331  -2.071  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.885   8.527  -0.974  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.580   6.344   0.389  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.897   4.139   1.320  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.280  -3.139  -0.172  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4    4
CONECT    3   53   54   55
CONECT    4    5   56
CONECT    5    6   57   58
CONECT    6    7    7   48
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   10   60
CONECT   10   11   61
CONECT   11   12   48   48
CONECT   12   13   13   14
CONECT   14   15   40   62
CONECT   15   16   36   63
CONECT   16   17   17   34
CONECT   17   18   19
CONECT   18   64
CONECT   19   20   20   65
CONECT   20   21   66
CONECT   21   22   34   34
CONECT   22   23   23   24
CONECT   24   25   25   67
CONECT   25   26   68
CONECT   26   27   27   32
CONECT   27   28   69
CONECT   28   29   29   70
CONECT   29   30   31
CONECT   30   71
CONECT   31   32   32   72
CONECT   32   33
CONECT   33   73
CONECT   34   35
CONECT   35   74
CONECT   36   37   37   75
CONECT   37   38   39
CONECT   38   76   77   78
CONECT   39   40   79   80
CONECT   40   41   81
CONECT   41   42   42   47
CONECT   42   43   82
CONECT   43   44   44   83
CONECT   44   45   46
CONECT   45   84
CONECT   46   47   47   85
CONECT   47   86
CONECT   48   49
CONECT   49   87
END

HMDB0030113
     RDKit          3D
Kuwanon Q
 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.5535   -4.2272   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -4.0953    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8398   -4.5361    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -3.6245    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -3.1596   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.7282   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -0.7758   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -1.2448   -1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    0.5537   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    1.0252   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.1244   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.5052   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.4382    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.8783   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.8660    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.7778    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.4222    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.9195    2.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.3646    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8550    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.5321   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8992   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.5336   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -1.6877   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -1.9772   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -2.7682   -1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -3.0221   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.7098   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070   -4.1417   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020   -4.8384   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -3.9013   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8080   -3.2056   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -3.0346    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    0.2653   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.5856   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    2.8285    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    3.3068    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    4.2715    3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    2.8580    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    2.6928    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    3.9879    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    4.6257   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    5.8489   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    6.4951   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    7.7200   -1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    5.8469    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    4.6174    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.2545   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.1716   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -3.4143   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1120   -4.3542   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211   -5.1885   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242   -5.0113    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   -3.6039    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568   -5.2507    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -3.5907    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -3.2559   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -3.7967   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157   -0.6251   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    1.3135   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.0822   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    2.2997   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.5488   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.6873    3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.6244    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.4776    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -2.0611   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -1.6218   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -2.6977   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879   -3.9106   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987   -4.3084   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285   -4.2446    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -3.1482    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.1700   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    3.1090    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    3.7290    4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    4.7574    3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    5.0395    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    3.6523    2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.9590    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.1168    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    4.2239   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    6.3308   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    8.5266   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    6.3445    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    4.1390    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -3.1393   -0.1721 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
  5  6  1  0
  6  7  2  0
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  9 10  2  0
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 46 85  1  0
 47 86  1  0
 49 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₉

Average Molecular Weight

662.7243

Monoisotopic Molecular Weight

662.251582814

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

CAS Registry Number

89803-86-1

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=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+

InChI Key

WDCSNUYKXLXPBM-OVCLIPMQSA-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: HMDB0030113)

Cellular substructure

Membrane (HMDB: HMDB0030113)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030113)

Source

Endogenous

Endogenous (HMDB: HMDB0030113)

Plant

Plant (HMDB: HMDB0030113)

Exogenous

Food

Food (HMDB: HMDB0030113)

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	1.1e-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	0.0019 g/L	ALOGPS
logP	5.39	ALOGPS
logP	9.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	175.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.28 m³·mol⁻¹	ChemAxon
Polarizability	71.27 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]+	244.792	30932474
DeepCCS	[M-H]-	242.967	30932474
DeepCCS	[M-2H]-	276.321	30932474
DeepCCS	[M+Na]+	250.398	30932474
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	260.7	32859911
AllCCS	[M+NH4]+	263.0	32859911
AllCCS	[M+Na]+	263.3	32859911
AllCCS	[M-H]-	234.8	32859911
AllCCS	[M+Na-2H]-	237.4	32859911
AllCCS	[M+HCOO]-	240.4	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 Q GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4955435000-fc22e3fb65589e6c321b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon Q GC-MS (TMS_2_17) - 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 Q 10V, Positive-QTOF	splash10-03dj-0211219000-cb0b6e3365757a06aa42	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 20V, Positive-QTOF	splash10-08g1-2832539000-b6b3948806549c51408c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 40V, Positive-QTOF	splash10-00di-1829102000-0a4bb32a7a00717c3954	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 10V, Negative-QTOF	splash10-03di-0200019000-61cfadb233e7ffa75482	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 20V, Negative-QTOF	splash10-03k9-0751329000-84b11d3195ef2b829b48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 40V, Negative-QTOF	splash10-056r-0933003000-f3135e72ce18707874c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 10V, Positive-QTOF	splash10-0bt9-0000019000-c4d017351381fa2dd40c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 20V, Positive-QTOF	splash10-08fs-0700329000-7ff6de57562103c7a178	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 40V, Positive-QTOF	splash10-00kr-0900001000-bee87f8ad2026a64deb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 10V, Negative-QTOF	splash10-03di-0000009000-863556b9b69acc653dd9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 20V, Negative-QTOF	splash10-03di-0610339000-651199f1ef7022c9f6c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon Q 40V, Negative-QTOF	splash10-0abl-0422539000-a9dd3d641eb5312bf5b2	2021-09-25	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

FDB001914

KNApSAcK ID

C00008094

Chemspider ID

35013133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72551239

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817151

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 Q (HMDB0030113)

MOL for HMDB0030113 (Kuwanon Q)

3D MOL for HMDB0030113 (Kuwanon Q)

3D SDF for HMDB0030113 (Kuwanon Q)

3D-SDF for HMDB0030113 (Kuwanon Q)

PDB for HMDB0030113 (Kuwanon Q)

3D PDB for HMDB0030113 (Kuwanon Q)

SMILES for HMDB0030113 (Kuwanon Q)

INCHI for HMDB0030113 (Kuwanon Q)

Structure for HMDB0030113 (Kuwanon Q)

3D Structure for HMDB0030113 (Kuwanon Q)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra