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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:08 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040319

Secondary Accession Numbers

HMDB40319

Metabolite Identification

Common Name

5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan

Description

5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan has been detected, but not quantified in, fruits. This could make 5',8,8''-trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan.

Structure

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


  Mrv0541 05061311452D          

 49 54  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 35  1  0  0  0  0
M  END

HMDB0040319
     RDKit          3D
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan
 89 94  0  0  0  0  0  0  0  0999 V2000
   -0.7361    5.2664   -3.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    5.1640   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311452D          

 49 54  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040319

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3

> <INCHI_KEY>
BXMDPVWZQNENII-UHFFFAOYSA-N

> <FORMULA>
C37H40O12

> <MOLECULAR_WEIGHT>
676.7063

> <EXACT_MASS>
676.251976744

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60584632717831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.828128539333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538288128468313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97890254666871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204211930458587

> <JCHEM_POLAR_SURFACE_AREA>
143.76000000000002

> <JCHEM_REFRACTIVITY>
179.69249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040319
     RDKit          3D
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan
 89 94  0  0  0  0  0  0  0  0999 V2000
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 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 34 75  1  0
 36 76  1  0
 38 77  1  0
 40 78  1  0
 43 79  1  0
 43 80  1  0
 43 81  1  0
 46 82  1  0
 46 83  1  0
 46 84  1  0
 47 85  1  0
 48 86  1  0
 48 87  1  0
 49 88  1  0
 49 89  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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   10   20                                                       
CONECT    9   11   21                                                       
CONECT   10    8   25                                                       
CONECT   11    9   26                                                       
CONECT   12   18   24                                                       
CONECT   13   18   29                                                       
CONECT   14   19   30                                                       
CONECT   15   19   31                                                       
CONECT   16   22   27                                                       
CONECT   17   23   28                                                       
CONECT   18   12   13   25                                                  
CONECT   19   14   15   26                                                  
CONECT   20    8   22   34                                                  
CONECT   21    9   23   35                                                  
CONECT   22   16   20   23                                                  
CONECT   23   17   21   22                                                  
CONECT   24   12   36   38                                                  
CONECT   25   10   18   48                                                  
CONECT   26   11   19   49                                                  
CONECT   27   16   32   41                                                  
CONECT   28   17   33   42                                                  
CONECT   29   13   36   43                                                  
CONECT   30   14   37   44                                                  
CONECT   31   15   37   45                                                  
CONECT   32   27   34   39                                                  
CONECT   33   28   35   40                                                  
CONECT   34   20   32   48                                                  
CONECT   35   21   33   49                                                  
CONECT   36   24   29   46                                                  
CONECT   37   30   31   47                                                  
CONECT   38   24                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41    1   27                                                       
CONECT   42    2   28                                                       
CONECT   43    3   29                                                       
CONECT   44    4   30                                                       
CONECT   45    5   31                                                       
CONECT   46    6   36                                                       
CONECT   47    7   37                                                       
CONECT   48   25   34                                                       
CONECT   49   26   35                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0040319
HETATM    1  C1  UNL     1      -0.736   5.266  -3.795  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.133   5.164  -2.746  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.441   4.039  -2.070  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.247   2.842  -2.428  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.003   1.627  -1.834  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.579   0.399  -2.279  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.227  -0.178  -3.472  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.611  -1.411  -3.884  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.236  -1.958  -5.136  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.471  -0.976  -5.938  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.461  -2.247  -3.069  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.740  -3.444  -3.624  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.793  -1.650  -1.920  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.453  -0.463  -1.460  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.926   0.200  -0.263  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.601  -0.816   0.677  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.481  -1.713  -0.160  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.352  -2.622   0.613  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.138  -2.876   1.968  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.041  -3.683   2.710  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.893  -3.983   4.010  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.996  -3.749   5.008  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.131  -4.190   2.045  1.00  0.00           C  
HETATM   24  O5  UNL     1      -7.054  -4.992   2.786  1.00  0.00           O  
HETATM   25  C20 UNL     1      -8.071  -4.310   3.527  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.406  -3.988   0.733  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.503  -4.467   0.040  1.00  0.00           O  
HETATM   28  C22 UNL     1      -7.694  -4.179  -1.327  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.469  -3.193   0.063  1.00  0.00           C  
HETATM   30  O7  UNL     1      -2.676  -2.452  -1.058  1.00  0.00           O  
HETATM   31  C24 UNL     1       0.965   1.549  -0.822  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.637   2.692  -0.453  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.364   3.939  -1.090  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.091   5.047  -0.664  1.00  0.00           O  
HETATM   35  O9  UNL     1       2.589   2.774   0.525  1.00  0.00           O  
HETATM   36  C27 UNL     1       3.140   1.549   1.040  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.604   1.737   1.136  1.00  0.00           C  
HETATM   38  C29 UNL     1       5.472   0.770   0.556  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.845   0.911   0.666  1.00  0.00           C  
HETATM   40  O10 UNL     1       7.681  -0.019   0.124  1.00  0.00           O  
HETATM   41  C31 UNL     1       7.348   2.029   1.353  1.00  0.00           C  
HETATM   42  O11 UNL     1       8.763   2.099   1.414  1.00  0.00           O  
HETATM   43  C32 UNL     1       9.390   1.573   2.584  1.00  0.00           C  
HETATM   44  C33 UNL     1       6.581   2.947   1.900  1.00  0.00           C  
HETATM   45  O12 UNL     1       7.028   3.996   2.549  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.440   5.041   3.196  1.00  0.00           C  
HETATM   47  C35 UNL     1       5.165   2.803   1.792  1.00  0.00           C  
HETATM   48  C36 UNL     1       2.857   0.390   0.121  1.00  0.00           C  
HETATM   49  C37 UNL     1       1.357   0.299  -0.146  1.00  0.00           C  
HETATM   50  H1  UNL     1      -0.326   4.737  -4.710  1.00  0.00           H  
HETATM   51  H2  UNL     1      -1.747   4.889  -3.636  1.00  0.00           H  
HETATM   52  H3  UNL     1      -0.839   6.339  -4.158  1.00  0.00           H  
HETATM   53  H4  UNL     1      -0.981   2.900  -3.207  1.00  0.00           H  
HETATM   54  H5  UNL     1       0.413   0.452  -4.141  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.122  -0.023  -6.004  1.00  0.00           H  
HETATM   56  H7  UNL     1       1.424  -0.710  -5.475  1.00  0.00           H  
HETATM   57  H8  UNL     1       0.570  -1.361  -6.937  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.380  -4.131  -3.078  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.270   0.797   0.335  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.783   0.901  -0.564  1.00  0.00           H  
HETATM   61  H12 UNL     1      -3.189  -0.252   1.404  1.00  0.00           H  
HETATM   62  H13 UNL     1      -1.838  -1.420   1.209  1.00  0.00           H  
HETATM   63  H14 UNL     1      -4.118  -1.016  -0.774  1.00  0.00           H  
HETATM   64  H15 UNL     1      -3.280  -2.465   2.449  1.00  0.00           H  
HETATM   65  H16 UNL     1      -3.669  -4.755   5.440  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.492  -3.264   5.911  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.058  -3.217   4.729  1.00  0.00           H  
HETATM   68  H19 UNL     1      -8.494  -3.447   2.973  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.547  -3.906   4.441  1.00  0.00           H  
HETATM   70  H21 UNL     1      -8.875  -4.951   3.880  1.00  0.00           H  
HETATM   71  H22 UNL     1      -7.555  -3.123  -1.615  1.00  0.00           H  
HETATM   72  H23 UNL     1      -6.941  -4.766  -1.943  1.00  0.00           H  
HETATM   73  H24 UNL     1      -8.713  -4.492  -1.650  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.664  -3.031  -1.002  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.929   5.977  -1.093  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.634   1.411   2.036  1.00  0.00           H  
HETATM   77  H28 UNL     1       5.053  -0.054   0.033  1.00  0.00           H  
HETATM   78  H29 UNL     1       8.702   0.106   0.287  1.00  0.00           H  
HETATM   79  H30 UNL     1      10.468   1.795   2.610  1.00  0.00           H  
HETATM   80  H31 UNL     1       8.920   2.065   3.495  1.00  0.00           H  
HETATM   81  H32 UNL     1       9.159   0.502   2.639  1.00  0.00           H  
HETATM   82  H33 UNL     1       6.606   5.554   3.801  1.00  0.00           H  
HETATM   83  H34 UNL     1       7.854   5.899   2.576  1.00  0.00           H  
HETATM   84  H35 UNL     1       8.238   4.830   3.989  1.00  0.00           H  
HETATM   85  H36 UNL     1       4.512   3.558   2.229  1.00  0.00           H  
HETATM   86  H37 UNL     1       3.372   0.644  -0.837  1.00  0.00           H  
HETATM   87  H38 UNL     1       3.217  -0.535   0.577  1.00  0.00           H  
HETATM   88  H39 UNL     1       1.081  -0.632  -0.609  1.00  0.00           H  
HETATM   89  H40 UNL     1       0.884   0.352   0.891  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   53
CONECT    5    6   31   31
CONECT    6    7    7   14
CONECT    7    8   54
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   55   56   57
CONECT   11   12   13
CONECT   12   58
CONECT   13   14   14   30
CONECT   14   15
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   30   63
CONECT   18   19   19   29
CONECT   19   20   64
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   65   66   67
CONECT   23   24   26
CONECT   24   25
CONECT   25   68   69   70
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   71   72   73
CONECT   29   74
CONECT   31   32   49
CONECT   32   33   33   35
CONECT   33   34
CONECT   34   75
CONECT   35   36
CONECT   36   37   48   76
CONECT   37   38   38   47
CONECT   38   39   77
CONECT   39   40   41   41
CONECT   40   78
CONECT   41   42   44
CONECT   42   43
CONECT   43   79   80   81
CONECT   44   45   47   47
CONECT   45   46
CONECT   46   82   83   84
CONECT   47   85
CONECT   48   49   86   87
CONECT   49   88   89
END

HMDB0040319
     RDKit          3D
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan
 89 94  0  0  0  0  0  0  0  0999 V2000
   -0.7361    5.2664   -3.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    5.1640   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    4.0389   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.8424   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.6268   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.3994   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -0.1777   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.4112   -3.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.9576   -5.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -0.9757   -5.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -2.2471   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -3.4445   -3.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -1.6503   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.4633   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.2003   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.8159    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.7126   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -2.6225    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -2.8762    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -3.6830    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -3.9830    4.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -3.7493    5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313   -4.1898    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541   -4.9918    2.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0714   -4.3101    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -3.9878    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031   -4.4666    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6941   -4.1785   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -3.1933    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -2.4522   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    1.5492   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    2.6923   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    3.9390   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    5.0466   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.7739    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.5493    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.7368    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    0.7702    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    0.9109    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814   -0.0188    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.0291    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    2.0991    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3902    1.5734    2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    2.9465    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    3.9962    2.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395    5.0415    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.8031    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.3901    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.2991   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    4.7369   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    4.8893   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    6.3394   -4.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.8996   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    0.4520   -4.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.0230   -6.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -0.7101   -5.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -1.3614   -6.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -4.1309   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.7972    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.9011   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.2515    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -1.4197    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.0156   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.4655    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -4.7546    5.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -3.2636    5.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -3.2171    4.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -3.4469    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -3.9060    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -4.9511    3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5547   -3.1228   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413   -4.7658   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7126   -4.4925   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -3.0310   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    5.9774   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    1.4113    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.0540    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    0.1057    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4684    1.7953    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204    2.0653    3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    0.5025    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    5.5536    3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543    5.8989    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    4.8303    3.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    3.5576    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.6436   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.5345    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.6319   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.3521    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀O₁₂

Average Molecular Weight

676.7063

Monoisotopic Molecular Weight

676.251976744

IUPAC Name

2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

Traditional Name

2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3

InChI Key

BXMDPVWZQNENII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
8-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Biphenol
Chromane
Benzopyran
O-dimethoxybenzene
Methoxyphenol
1-benzopyran
Dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040319)

Cellular substructure

Membrane (HMDB: HMDB0040319)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040319)

Source

Exogenous

Food

Food (HMDB: HMDB0040319)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040319)

Not Available

Nutrient (HMDB: HMDB0040319)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	4.61	ALOGPS
logP	5.83	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.69 m³·mol⁻¹	ChemAxon
Polarizability	73.61 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]+	255.943	31661259
DarkChem	[M-H]-	250.581	31661259
DeepCCS	[M+H]+	247.066	30932474
DeepCCS	[M-H]-	245.241	30932474
DeepCCS	[M-2H]-	278.483	30932474
DeepCCS	[M+Na]+	252.672	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	257.6	32859911
AllCCS	[M+Na]+	257.9	32859911
AllCCS	[M-H]-	254.3	32859911
AllCCS	[M+Na-2H]-	257.9	32859911
AllCCS	[M+HCOO]-	261.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan	COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1	7104.5	Standard polar	33892256
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan	COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1	5386.4	Standard non polar	33892256
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan	COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1	5325.8	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 - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan GC-MS (TBDMS_1_3) - 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 - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 10V, Positive-QTOF	splash10-004j-0211709000-878655aa31d5a3da101b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 20V, Positive-QTOF	splash10-0uea-0129804000-4cb246d32bed09ab4da6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 40V, Positive-QTOF	splash10-0udi-0948105000-39ed0ff8229831e5982c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 10V, Negative-QTOF	splash10-004i-0000109000-0bceb9fa7c554c80ef47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 20V, Negative-QTOF	splash10-0a5a-0000209000-4f9635c9b0333aa6f989	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 40V, Negative-QTOF	splash10-0udj-0000497000-e4a4525b3e81e3b8c532	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 10V, Positive-QTOF	splash10-004i-0000019000-1eff04d8005706203f05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 20V, Positive-QTOF	splash10-004i-0000019000-1eb66ac6e054e0decd7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 40V, Positive-QTOF	splash10-08or-0100189000-894bb362a2078a64c3de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 10V, Negative-QTOF	splash10-004i-0000009000-68417a68dbcab29f5867	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 20V, Negative-QTOF	splash10-0403-0000009000-6984ed53376d73cd2976	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan 40V, Negative-QTOF	splash10-0fkj-1000049000-a58c574c7dea5e6961bb	2021-09-23	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

FDB020042

KNApSAcK ID

Not Available

Chemspider ID

35014929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan (HMDB0040319)

MOL for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

3D MOL for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

3D SDF for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

3D-SDF for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

PDB for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

3D PDB for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

SMILES for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

INCHI for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

Structure for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

3D Structure for HMDB0040319 (5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra