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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:03 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040318

Secondary Accession Numbers

HMDB40318

Metabolite Identification

Common Name

5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan

Description

5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan has been detected, but not quantified in, fruits. This could make 5',5''',8,8''-tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan.

Structure

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


  Mrv0541 05061311452D          

 48 53  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
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
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 40 32  1  0  0  0  0
 41  1  1  0  0  0  0
 41 27  1  0  0  0  0
 42  2  1  0  0  0  0
 42 28  1  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44 30  1  0  0  0  0
 45  5  1  0  0  0  0
 45 35  1  0  0  0  0
 46  6  1  0  0  0  0
 46 36  1  0  0  0  0
 47 25  1  0  0  0  0
 47 33  1  0  0  0  0
 48 26  1  0  0  0  0
 48 34  1  0  0  0  0
M  END

HMDB0040318
     RDKit          3D
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan
 86 91  0  0  0  0  0  0  0  0999 V2000
    0.1639   -1.5422   -4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.6323   -4.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.2785   -2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.7667   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.4013   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.0847    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.9090    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.6799    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -3.5077    3.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -3.5196    3.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -2.6123    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2309   -1.3195   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1771   -2.8563   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139   -3.1125   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011   -4.4229   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3540   -2.7492   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9581   -0.8208   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311452D          

 48 53  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
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 17 11  2  0  0  0  0
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 48 26  1  0  0  0  0
 48 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040318

> <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(O)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3

> <INCHI_KEY>
GBQSWSKEZIAPTN-UHFFFAOYSA-N

> <FORMULA>
C36H38O12

> <MOLECULAR_WEIGHT>
662.6797

> <EXACT_MASS>
662.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24665840792825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.682234483333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.415501909520469

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921186632625957

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300042373744283

> <JCHEM_POLAR_SURFACE_AREA>
154.76

> <JCHEM_REFRACTIVITY>
175.2102

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040318
     RDKit          3D
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan
 86 91  0  0  0  0  0  0  0  0999 V2000
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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       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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   48  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    9   19                                                       
CONECT    8   10   20                                                       
CONECT    9    7   25                                                       
CONECT   10    8   26                                                       
CONECT   11   17   23                                                       
CONECT   12   18   24                                                       
CONECT   13   17   29                                                       
CONECT   14   18   30                                                       
CONECT   15   21   27                                                       
CONECT   16   22   28                                                       
CONECT   17   11   13   25                                                  
CONECT   18   12   14   26                                                  
CONECT   19    7   21   33                                                  
CONECT   20    8   22   34                                                  
CONECT   21   15   19   22                                                  
CONECT   22   16   20   21                                                  
CONECT   23   11   35   37                                                  
CONECT   24   12   36   38                                                  
CONECT   25    9   17   47                                                  
CONECT   26   10   18   48                                                  
CONECT   27   15   31   41                                                  
CONECT   28   16   32   42                                                  
CONECT   29   13   35   43                                                  
CONECT   30   14   36   44                                                  
CONECT   31   27   33   39                                                  
CONECT   32   28   34   40                                                  
CONECT   33   19   31   47                                                  
CONECT   34   20   32   48                                                  
CONECT   35   23   29   45                                                  
CONECT   36   24   30   46                                                  
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41    1   27                                                       
CONECT   42    2   28                                                       
CONECT   43    3   29                                                       
CONECT   44    4   30                                                       
CONECT   45    5   35                                                       
CONECT   46    6   36                                                       
CONECT   47   25   33                                                       
CONECT   48   26   34                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0040318
HETATM    1  C1  UNL     1       0.164  -1.542  -4.678  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.182  -0.632  -4.326  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.320  -0.279  -2.992  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.515  -0.767  -1.985  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.663  -0.401  -0.643  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.191  -1.085   0.293  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.477  -1.909   1.220  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.207  -2.680   2.130  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.415  -3.508   3.068  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.851  -3.520   3.031  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.578  -2.612   2.093  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.352  -3.367   2.983  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.277  -1.827   1.208  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.561  -1.050   0.296  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.243  -0.146  -0.687  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.727   0.052  -0.266  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.231  -1.320  -0.027  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.677  -1.547  -0.159  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.177  -2.856  -0.025  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.514  -3.112  -0.169  1.00  0.00           C  
HETATM   21  O4  UNL     1      -8.001  -4.423  -0.034  1.00  0.00           O  
HETATM   22  C18 UNL     1      -8.444  -2.142  -0.443  1.00  0.00           C  
HETATM   23  O5  UNL     1      -9.798  -2.424  -0.586  1.00  0.00           O  
HETATM   24  C19 UNL     1     -10.354  -2.749  -1.847  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.958  -0.821  -0.576  1.00  0.00           C  
HETATM   26  O6  UNL     1      -8.900   0.098  -0.840  1.00  0.00           O  
HETATM   27  C21 UNL     1      -8.888   1.482  -0.994  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.603  -0.577  -0.430  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.670  -1.781   1.185  1.00  0.00           O  
HETATM   30  C23 UNL     1       1.658   0.490  -0.311  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.499   1.004  -1.316  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.314   0.614  -2.620  1.00  0.00           C  
HETATM   33  O8  UNL     1       3.139   1.120  -3.620  1.00  0.00           O  
HETATM   34  O9  UNL     1       3.502   1.897  -0.931  1.00  0.00           O  
HETATM   35  C26 UNL     1       4.009   1.696   0.407  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.170   2.542   0.627  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.245   3.888   0.305  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.423   4.587   0.555  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.495   5.956   0.226  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.525   3.988   1.113  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.710   4.688   1.365  1.00  0.00           O  
HETATM   42  C31 UNL     1       9.718   4.715   0.395  1.00  0.00           C  
HETATM   43  C32 UNL     1       7.470   2.643   1.442  1.00  0.00           C  
HETATM   44  O12 UNL     1       8.586   2.056   2.000  1.00  0.00           O  
HETATM   45  C33 UNL     1       8.636   0.689   2.376  1.00  0.00           C  
HETATM   46  C34 UNL     1       6.299   1.959   1.192  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.883   1.893   1.376  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.764   0.931   1.099  1.00  0.00           C  
HETATM   49  H1  UNL     1       0.354  -2.575  -4.324  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.152  -1.591  -5.798  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.812  -1.228  -4.266  1.00  0.00           H  
HETATM   52  H4  UNL     1      -0.242  -1.474  -2.293  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.546  -1.991   1.233  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.272  -4.316   3.682  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.247  -2.525   3.325  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.231  -3.734   2.020  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.941  -3.961   3.658  1.00  0.00           H  
HETATM   58  H10 UNL     1      -1.745   0.809  -0.810  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.346  -0.674  -1.672  1.00  0.00           H  
HETATM   60  H12 UNL     1      -4.196   0.559  -1.157  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.805   0.687   0.622  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.719  -1.959  -0.852  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.443  -3.611   0.193  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.416  -5.204   0.165  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.413  -3.125  -1.699  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.307  -1.941  -2.594  1.00  0.00           H  
HETATM   67  H19 UNL     1      -9.816  -3.632  -2.306  1.00  0.00           H  
HETATM   68  H20 UNL     1      -9.421   1.804  -1.910  1.00  0.00           H  
HETATM   69  H21 UNL     1      -9.295   2.037  -0.123  1.00  0.00           H  
HETATM   70  H22 UNL     1      -7.835   1.810  -1.098  1.00  0.00           H  
HETATM   71  H23 UNL     1      -6.240   0.454  -0.538  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.888   1.770  -3.435  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.302   0.624   0.479  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.386   4.368  -0.138  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.705   6.412  -0.177  1.00  0.00           H  
HETATM   76  H28 UNL     1      10.733   4.502   0.851  1.00  0.00           H  
HETATM   77  H29 UNL     1       9.538   3.896  -0.344  1.00  0.00           H  
HETATM   78  H30 UNL     1       9.810   5.667  -0.126  1.00  0.00           H  
HETATM   79  H31 UNL     1       8.330   0.087   1.483  1.00  0.00           H  
HETATM   80  H32 UNL     1       9.644   0.479   2.736  1.00  0.00           H  
HETATM   81  H33 UNL     1       7.918   0.457   3.180  1.00  0.00           H  
HETATM   82  H34 UNL     1       6.251   0.911   1.450  1.00  0.00           H  
HETATM   83  H35 UNL     1       3.287   1.701   2.396  1.00  0.00           H  
HETATM   84  H36 UNL     1       2.521   2.935   1.345  1.00  0.00           H  
HETATM   85  H37 UNL     1       1.786   0.138   1.840  1.00  0.00           H  
HETATM   86  H38 UNL     1       0.808   1.521   1.287  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   52
CONECT    5    6   30   30
CONECT    6    7    7   14
CONECT    7    8   53
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   54   55   56
CONECT   11   12   13
CONECT   12   57
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   29   62
CONECT   18   19   19   28
CONECT   19   20   63
CONECT   20   21   22   22
CONECT   21   64
CONECT   22   23   25
CONECT   23   24
CONECT   24   65   66   67
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   68   69   70
CONECT   28   71
CONECT   30   31   48
CONECT   31   32   32   34
CONECT   32   33
CONECT   33   72
CONECT   34   35
CONECT   35   36   47   73
CONECT   36   37   37   46
CONECT   37   38   74
CONECT   38   39   40   40
CONECT   39   75
CONECT   40   41   43
CONECT   41   42
CONECT   42   76   77   78
CONECT   43   44   46   46
CONECT   44   45
CONECT   45   79   80   81
CONECT   46   82
CONECT   47   48   83   84
CONECT   48   85   86
END

HMDB0040318
     RDKit          3D
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan
 86 91  0  0  0  0  0  0  0  0999 V2000
    0.1639   -1.5422   -4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.6323   -4.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.2785   -2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.7667   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.4013   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.0847    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.9090    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.6799    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -3.5077    3.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -3.5196    3.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -2.6123    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -3.3667    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.8271    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.0505    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.1462   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    0.0520   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.3195   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -1.5468   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -2.8563   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139   -3.1125   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011   -4.4229   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4444   -2.1420   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7976   -2.4236   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3540   -2.7492   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9581   -0.8208   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8998    0.0980   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8883    1.4816   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -0.5765   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.7809    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    0.4901   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.0040   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    0.6144   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    1.1200   -3.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.8967   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    1.6963    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    2.5423    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    3.8884    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    4.5873    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.9559    0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.9884    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.6882    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    4.7151    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    2.6425    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    2.0559    2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    0.6887    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    1.9591    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    1.8934    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.9307    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -2.5752   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.5913   -5.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.2278   -4.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.4735   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -1.9915    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -4.3164    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -2.5253    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -3.7340    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.9606    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    0.8089   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.6742   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    0.5588   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.6874    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.9588   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -3.6112    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4159   -5.2038    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4131   -3.1246   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -1.9412   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8164   -3.6315   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4214    1.8038   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2954    2.0368   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346    1.8103   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.4542   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.7701   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    0.6236    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    4.3679   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    6.4124   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    4.5016    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384    3.8961   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    5.6667   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    0.0867    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6436    0.4786    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180    0.4572    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.9106    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    1.7014    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.9352    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.1380    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.5208    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 35 47  1  0
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 48 30  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
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 48 85  1  0
 48 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₂

Average Molecular Weight

662.6797

Monoisotopic Molecular Weight

662.23632668

IUPAC Name

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

Traditional Name

5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-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(O)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3

InChI Key

GBQSWSKEZIAPTN-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: HMDB0040318)

Cellular substructure

Membrane (HMDB: HMDB0040318)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040318)

Source

Exogenous

Food

Food (HMDB: HMDB0040318)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040318)

Not Available

Nutrient (HMDB: HMDB0040318)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 °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	0.0063 g/L	ALOGPS
logP	4.53	ALOGPS
logP	5.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.21 m³·mol⁻¹	ChemAxon
Polarizability	71.25 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]+	253.791	31661259
DarkChem	[M-H]-	249.667	31661259
DeepCCS	[M+H]+	243.916	30932474
DeepCCS	[M-H]-	242.091	30932474
DeepCCS	[M-2H]-	275.333	30932474
DeepCCS	[M+Na]+	249.522	30932474
AllCCS	[M+H]+	254.4	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	255.4	32859911
AllCCS	[M+Na]+	255.7	32859911
AllCCS	[M-H]-	250.6	32859911
AllCCS	[M+Na-2H]-	253.9	32859911
AllCCS	[M+HCOO]-	257.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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(O)=C(OC)C(OC)=C1	7168.3	Standard polar	33892256
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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(O)=C(OC)C(OC)=C1	5270.1	Standard non polar	33892256
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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(O)=C(OC)C(OC)=C1	5386.0	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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0200009000-54ede8988e7b16cffd56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan GC-MS (TBDMS_2_4) - 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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 10V, Positive-QTOF	splash10-03di-0100309000-e5bd1c3f80c6499c4b4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 20V, Positive-QTOF	splash10-0f89-0317904000-312319ce0ff067c1122a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 40V, Positive-QTOF	splash10-0udi-0926113000-41a2da30d6f2035e2440	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 10V, Negative-QTOF	splash10-03di-0000009000-aec8874b159a257cac0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 20V, Negative-QTOF	splash10-01qa-0000219000-2e3ca76b4665a8fdb39a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 40V, Negative-QTOF	splash10-0f72-0100694000-0658c440897357f0e6e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 10V, Positive-QTOF	splash10-03di-0000019000-8a9aa78f0b700efd1aa9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 20V, Positive-QTOF	splash10-03di-0000029000-3a2a178a7189779c0110	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 40V, Positive-QTOF	splash10-000b-0100094000-af7c322c90d9e5c1129b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 10V, Negative-QTOF	splash10-03di-0000009000-52f79b72003c551fa30a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 20V, Negative-QTOF	splash10-00kb-0000049000-4afb6071462249119c62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan 40V, Negative-QTOF	splash10-05n1-2000079000-46fdfe21cb589d0c138f	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

FDB020041

KNApSAcK ID

Not Available

Chemspider ID

35014928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072287

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',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan (HMDB0040318)

MOL for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

3D MOL for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

3D SDF for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

3D-SDF for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

PDB for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

3D PDB for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

SMILES for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

INCHI for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

Structure for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

3D Structure for HMDB0040318 (5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra