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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:06:30 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041423

Secondary Accession Numbers

HMDB41423

Metabolite Identification

Common Name

Mulberrofuran E

Description

Mulberrofuran E belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran E has been detected, but not quantified in, fruits. This could make mulberrofuran e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mulberrofuran E.

Structure

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


  Mrv0541 05061312402D          

 47 52  0  0  0  0            999 V2000
   -1.6254   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0098   -0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0041423
     RDKit          3D
Mulberrofuran E
 83 88  0  0  0  0  0  0  0  0999 V2000
   -5.5418    3.3809    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312402D          

 47 52  0  0  0  0            999 V2000
   -1.6254   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5941   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3483    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
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 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041423

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3

> <INCHI_KEY>
RQIKMRKKKIMUNB-UHFFFAOYSA-N

> <FORMULA>
C39H36O8

> <MOLECULAR_WEIGHT>
632.6983

> <EXACT_MASS>
632.241018128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35325331111568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.651006261000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.48568608504182

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613686001814506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.047613445148434

> <JCHEM_POLAR_SURFACE_AREA>
151.59

> <JCHEM_REFRACTIVITY>
182.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041423
     RDKit          3D
Mulberrofuran E
 83 88  0  0  0  0  0  0  0  0999 V2000
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   -6.5599    4.9451   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    2.6169   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    1.2388   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.7185   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.5468   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.9476   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -0.0075   -3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.4109   -3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -0.2617   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8560   -4.1363   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1301   -0.8520   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8532   -2.4763   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 83  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      -3.034  -2.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.264  -1.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.724  -1.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.420  -0.005   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.885  -0.481   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.034   2.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.264   1.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.034   0.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.574   0.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.344   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.574   2.966   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.344   4.299   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.685   3.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.365   1.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.100   1.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.245   2.532   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.709   2.056   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.749   6.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.069   5.069   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.924   4.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.540   4.514   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.860   6.021   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.358   7.130   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.893   7.606   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.573   9.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.034  -5.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.264  -3.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.724  -3.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.046  -2.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.586  -2.369   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.356  -1.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.896  -1.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.666  -2.369   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.896  -3.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.356  -3.703   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.586  -5.036   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.206  -2.369   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.111  -1.123   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.576  -1.599   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.909  -0.829   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.243  -1.599   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.243  -3.139   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.909  -3.909   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.576  -3.139   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.111  -3.615   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.577  -3.909   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.517   0.496   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   21                                                       
CONECT   14   13   15                                                       
CONECT   15    4   14   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16                                                            
CONECT   18   19   24                                                       
CONECT   19   18   20                                                       
CONECT   20   16   19   21                                                  
CONECT   21   13   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    3   28   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34   36                                                  
CONECT   36   35                                                            
CONECT   37   33   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   39   43   45                                                  
CONECT   45   37   44                                                       
CONECT   46   42                                                            
CONECT   47   31                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0041423
HETATM    1  C1  UNL     1      -5.542   3.381   1.545  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.033   3.584   0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.560   4.945  -0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.085   2.617  -0.719  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.677   1.239  -0.457  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.618   0.718  -1.357  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.937   0.547  -2.674  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.201   0.948  -3.137  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.049  -0.008  -3.548  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.799  -0.411  -3.098  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.420  -0.262  -1.753  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.144  -0.892  -1.380  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.458  -1.241  -2.411  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.713  -1.116  -0.036  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.635  -1.479   0.386  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.797  -0.645   0.122  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.362   0.046   1.215  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.725   0.034   2.445  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.533   0.740   1.090  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.228   0.799  -0.113  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.433   1.599  -0.279  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.301   1.602  -1.310  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.301   2.513  -1.052  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.428   2.954  -1.705  1.00  0.00           C  
HETATM   25  C22 UNL     1       9.270   3.915  -1.185  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.939   4.449   0.066  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.770   5.411   0.600  1.00  0.00           O  
HETATM   28  C24 UNL     1       7.801   3.999   0.721  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.975   3.043   0.189  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.864   2.475   0.610  1.00  0.00           O  
HETATM   31  C26 UNL     1       3.684   0.128  -1.163  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.491  -0.580  -1.038  1.00  0.00           C  
HETATM   33  O6  UNL     1       2.080  -1.218  -2.185  1.00  0.00           O  
HETATM   34  C28 UNL     1       0.700  -1.933   1.799  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.284  -2.072   2.636  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.032  -2.539   4.034  1.00  0.00           C  
HETATM   37  C31 UNL     1      -1.645  -1.760   2.119  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.653  -2.145   0.661  1.00  0.00           C  
HETATM   39  C33 UNL     1      -1.292  -3.544   0.482  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.436  -4.401   1.576  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.153  -5.765   1.492  1.00  0.00           C  
HETATM   42  C36 UNL     1      -0.723  -6.302   0.325  1.00  0.00           C  
HETATM   43  O7  UNL     1      -0.447  -7.686   0.288  1.00  0.00           O  
HETATM   44  C37 UNL     1      -0.567  -5.501  -0.775  1.00  0.00           C  
HETATM   45  C38 UNL     1      -0.856  -4.136  -0.677  1.00  0.00           C  
HETATM   46  C39 UNL     1      -3.351   0.308  -0.921  1.00  0.00           C  
HETATM   47  O8  UNL     1      -3.033   0.497   0.381  1.00  0.00           O  
HETATM   48  H1  UNL     1      -6.283   2.721   2.071  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.524   2.987   1.612  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.584   4.381   2.072  1.00  0.00           H  
HETATM   51  H4  UNL     1      -5.788   5.701  -0.231  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.376   5.179   0.461  1.00  0.00           H  
HETATM   53  H6  UNL     1      -6.988   4.857  -1.305  1.00  0.00           H  
HETATM   54  H7  UNL     1      -6.460   2.850  -1.748  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.552   0.515  -0.643  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.379   1.060   0.586  1.00  0.00           H  
HETATM   57  H10 UNL     1      -6.444   0.827  -4.127  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.344  -0.133  -4.593  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.130  -0.852  -3.812  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.964  -0.142   0.531  1.00  0.00           H  
HETATM   61  H14 UNL     1       0.853  -2.476  -0.193  1.00  0.00           H  
HETATM   62  H15 UNL     1       2.142   0.528   3.213  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.997   1.278   1.925  1.00  0.00           H  
HETATM   64  H17 UNL     1       6.300   1.017  -2.235  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.687   2.538  -2.671  1.00  0.00           H  
HETATM   66  H19 UNL     1      10.144   4.242  -1.710  1.00  0.00           H  
HETATM   67  H20 UNL     1      10.545   5.226   1.192  1.00  0.00           H  
HETATM   68  H21 UNL     1       7.580   4.432   1.692  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.211   0.156  -2.111  1.00  0.00           H  
HETATM   70  H23 UNL     1       2.589  -1.164  -3.034  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.709  -2.203   2.166  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.636  -1.834   4.584  1.00  0.00           H  
HETATM   73  H26 UNL     1      -1.009  -2.691   4.530  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.477  -3.522   3.958  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.746  -0.664   2.261  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.467  -2.205   2.697  1.00  0.00           H  
HETATM   77  H30 UNL     1      -2.702  -1.984   0.278  1.00  0.00           H  
HETATM   78  H31 UNL     1      -1.784  -4.079   2.530  1.00  0.00           H  
HETATM   79  H32 UNL     1      -1.281  -6.416   2.374  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.156  -8.350   0.048  1.00  0.00           H  
HETATM   81  H34 UNL     1      -0.226  -5.947  -1.699  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.727  -3.585  -1.570  1.00  0.00           H  
HETATM   83  H36 UNL     1      -3.563   0.894   1.101  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    4
CONECT    3   51   52   53
CONECT    4    5   54
CONECT    5    6   55   56
CONECT    6    7    7   46
CONECT    7    8    9
CONECT    8   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   46   46
CONECT   12   13   13   14
CONECT   14   15   38   60
CONECT   15   16   34   61
CONECT   16   17   17   32
CONECT   17   18   19
CONECT   18   62
CONECT   19   20   20   63
CONECT   20   21   31
CONECT   21   22   22   30
CONECT   22   23   64
CONECT   23   24   24   29
CONECT   24   25   65
CONECT   25   26   26   66
CONECT   26   27   28
CONECT   27   67
CONECT   28   29   29   68
CONECT   29   30
CONECT   31   32   32   69
CONECT   32   33
CONECT   33   70
CONECT   34   35   35   71
CONECT   35   36   37
CONECT   36   72   73   74
CONECT   37   38   75   76
CONECT   38   39   77
CONECT   39   40   40   45
CONECT   40   41   78
CONECT   41   42   42   79
CONECT   42   43   44
CONECT   43   80
CONECT   44   45   45   81
CONECT   45   82
CONECT   46   47
CONECT   47   83
END

HMDB0041423
     RDKit          3D
Mulberrofuran E
 83 88  0  0  0  0  0  0  0  0999 V2000
   -5.5418    3.3809    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    3.5843    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599    4.9451   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    2.6169   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    1.2388   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.7185   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.5468   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.9476   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -0.0075   -3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.4109   -3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -0.2617   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.8916   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -1.2406   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.1155   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.4786    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.6452    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.0464    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.0342    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    0.7400    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.7993   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.5989   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    1.6023   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    2.5129   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284    2.9540   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2696    3.9146   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    4.4493    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696    5.4112    0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.9987    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    3.0426    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.4751    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.1280   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.5798   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.2179   -2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.9333    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.0719    2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -2.5390    4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -1.7596    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.1448    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -3.5441    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -4.4007    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -5.7653    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -6.3025    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -7.6856    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -5.5013   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -4.1363   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.3083   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    0.4968    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    2.7212    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    2.9870    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    4.3806    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    5.7009   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764    5.1793    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9880    4.8573   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596    2.8501   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.5153   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.0599    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445    0.8274   -4.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.1327   -4.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.8520   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.1416    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.4763   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.5277    3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    1.2783    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.0173   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    2.5376   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    4.2422   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    5.2256    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797    4.4317    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    0.1563   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.1642   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.2031    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -1.8341    4.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -2.6915    4.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.5220    3.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.6636    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.2050    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.9840    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -4.0786    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -6.4156    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -8.3499    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -5.9472   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -3.5854   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    0.8935    1.1009 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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  1 50  1  0
  3 51  1  0
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  4 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₃₆O₈

Average Molecular Weight

632.6983

Monoisotopic Molecular Weight

632.241018128

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89803-87-2

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3

InChI Key

RQIKMRKKKIMUNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041423)

Cellular substructure

Membrane (HMDB: HMDB0041423)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041423)

Source

Exogenous

Food

Food (HMDB: HMDB0041423)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041423)

Not Available

Nutrient (HMDB: HMDB0041423)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041423)

Emulsifier (HMDB: HMDB0041423)

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	8.8e-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	0.022 g/L	ALOGPS
logP	5.72	ALOGPS
logP	8.65	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	151.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182.33 m³·mol⁻¹	ChemAxon
Polarizability	69.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.842	31661259
DarkChem	[M-H]-	240.553	31661259
DeepCCS	[M+H]+	236.51	30932474
DeepCCS	[M-H]-	234.686	30932474
DeepCCS	[M-2H]-	267.927	30932474
DeepCCS	[M+Na]+	242.215	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	257.8	32859911
AllCCS	[M+Na]+	258.2	32859911
AllCCS	[M-H]-	223.0	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	227.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran E,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6031.2	Semi standard non polar	33892256
Mulberrofuran E,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6020.1	Semi standard non polar	33892256
Mulberrofuran E,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6065.4	Semi standard non polar	33892256
Mulberrofuran E,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	6072.7	Semi standard non polar	33892256
Mulberrofuran E,1TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5993.2	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5999.5	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6025.9	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	6011.8	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6012.7	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5992.5	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6016.0	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6050.6	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6025.5	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #7	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	6010.2	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	6006.9	Semi standard non polar	33892256
Mulberrofuran E,2TMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	6029.6	Semi standard non polar	33892256
Mulberrofuran E,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=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5919.7	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5975.3	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5841.1	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #12	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5937.9	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #13	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5834.1	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #14	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5869.8	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5867.9	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5790.2	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5920.4	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5836.1	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	5942.5	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	5843.4	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	5954.9	Semi standard non polar	33892256
Mulberrofuran E,3TMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	5876.4	Semi standard non polar	33892256
Mulberrofuran E,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6305.9	Semi standard non polar	33892256
Mulberrofuran E,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6298.9	Semi standard non polar	33892256
Mulberrofuran E,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6338.2	Semi standard non polar	33892256
Mulberrofuran E,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6350.1	Semi standard non polar	33892256
Mulberrofuran E,1TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6279.0	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6456.1	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #10	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6493.1	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #11	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	6479.1	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6494.2	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6471.8	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6460.3	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6497.2	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O	6491.9	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #7	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6479.4	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #8	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C3O[Si](C)(C)C(C)(C)C)C=C(C)CC2C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	6454.5	Semi standard non polar	33892256
Mulberrofuran E,2TBDMS,isomer #9	CC(C)=CCC1=C(O)C=CC(C(=O)C2C(C3=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3O)C=C(C)CC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	6525.5	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 - Mulberrofuran E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4972423000-bdca758776d757704272	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran E GC-MS (TMS_3_8) - 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 - Mulberrofuran E 10V, Positive-QTOF	splash10-053r-1020339000-f579b5eb1e5c5ea0b66a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 20V, Positive-QTOF	splash10-0a4i-8462977000-8197ef4786f23a564de1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 40V, Positive-QTOF	splash10-0pvi-5792412000-1f81a53fe662a7ee4e06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 10V, Negative-QTOF	splash10-001i-0000009000-2eb3fce77775a27c53c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 20V, Negative-QTOF	splash10-0f8c-0140229000-8432b9b7e3dbf05ef1f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 40V, Negative-QTOF	splash10-01t9-0931112000-a708e8e417e291ab579f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 10V, Negative-QTOF	splash10-001i-0000009000-827eb40a0b68b513ead5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 20V, Negative-QTOF	splash10-003r-0000329000-bde69d291e056a1ffee5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 40V, Negative-QTOF	splash10-004i-1001955000-def60aa89289d2143699	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 10V, Positive-QTOF	splash10-0059-0001195000-ad4f2394a95eb1334c0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 20V, Positive-QTOF	splash10-0059-0511957000-72f356f1833ea2ea7f4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran E 40V, Positive-QTOF	splash10-004j-0210941000-1a6313fe68d9adc0e7a4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021369

KNApSAcK ID

C00008101

Chemspider ID

35015181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118886998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892281

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 Mulberrofuran E (HMDB0041423)

MOL for HMDB0041423 (Mulberrofuran E)

3D MOL for HMDB0041423 (Mulberrofuran E)

3D SDF for HMDB0041423 (Mulberrofuran E)

3D-SDF for HMDB0041423 (Mulberrofuran E)

PDB for HMDB0041423 (Mulberrofuran E)

3D PDB for HMDB0041423 (Mulberrofuran E)

SMILES for HMDB0041423 (Mulberrofuran E)

INCHI for HMDB0041423 (Mulberrofuran E)

Structure for HMDB0041423 (Mulberrofuran E)

3D Structure for HMDB0041423 (Mulberrofuran E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra