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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:12:13 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038856

Secondary Accession Numbers

HMDB38856

Metabolite Identification

Common Name

4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone

Description

4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 4',4''',5,5'',7,7''-hexahydroxy-3,8''-biflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone.

Structure

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


  Mrv0541 02011302032D          

 40 45  0  0  0  0            999 V2000
   -3.5063    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 27 38  2  0  0  0  0
 35 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END

HMDB0038856
     RDKit          3D
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.2401    1.2373   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.0652   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.1241   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4082   -2.2190   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.2635   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -3.2199   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3876   -2.1343   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.0454   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  4  1  0
 31 25  1  0
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 13 44  1  0
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 37 57  1  0
 39 58  1  0
M  END


  Mrv0541 02011302032D          

 40 45  0  0  0  0            999 V2000
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   -4.2207   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 32 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 27 38  2  0  0  0  0
 35 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038856

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H

> <INCHI_KEY>
IQAMTZLKUHMPPE-UHFFFAOYSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.4579

> <EXACT_MASS>
538.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22300806886526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.108220246666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.644506350194981

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.769415324678545

> <JCHEM_PKA_STRONGEST_BASIC>
-5.18053217247406

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
144.22190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038856
     RDKit          3D
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.2401    1.2373   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.0652   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.1241   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1855   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.2190   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.2635   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -3.2199   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -3.1773   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -4.1715   -3.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.1343   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.0454   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -2.9376   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.9625   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.0046   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.1474   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    1.3359   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.4653    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    3.3963    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    4.5296    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358    3.2095    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    2.1093    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.1265   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.1229   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.4011    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.6786    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -2.7347    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -3.9087    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -4.0779    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -5.2806    3.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -3.0280    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.8596    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.5535    1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.7166    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.6689    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.8912    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    4.8497    1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    4.1862   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    3.2629   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    3.5990   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    2.0423   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.5555   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.0394   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -4.9824   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.9467   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.6161   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    2.5826    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    5.2204    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    3.9435    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    1.9616    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -2.6688    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -4.7485    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -6.0020    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -3.1411    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.0663    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    2.4097    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    5.5015    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    5.1452   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    3.1588   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
  3 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 23  4  1  0
 31 25  1  0
 40 33  1  0
 23 10  2  0
 21 15  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -6.545   0.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.879  -0.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.879  -1.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.545  -2.475   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.211  -1.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.211  -0.165   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.878   0.605   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.878  -2.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.544  -1.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.544  -0.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.210   0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.123   2.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.210   2.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.123  -0.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.457   0.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.457   2.145   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.212   0.605   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.545  -4.015   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.878  -4.015   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.791   2.915   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.103  -5.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.103  -7.365   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.769  -8.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -7.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -5.825   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.898  -5.055   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.898  -8.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.232  -7.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.232  -5.825   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.565  -5.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.899  -2.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.565  -3.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.899  -5.825   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.233  -5.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.233  -3.514   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.437  -5.055   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.769  -9.675   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.898  -9.675   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.567  -2.745   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.769  -5.055   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   19                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   20                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21   40   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   27                                                  
CONECT   25   40   26   24                                                  
CONECT   26   25   29                                                       
CONECT   27   24   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   26   30                                                  
CONECT   30   29   32   33                                                  
CONECT   31   32   35                                                       
CONECT   32   30   31                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   39                                                  
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   27                                                            
CONECT   39   35                                                            
CONECT   40   21   25    9                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0038856
HETATM    1  O1  UNL     1      -1.240   1.237  -2.417  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.657   1.065  -1.252  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.418  -0.124  -0.603  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.694  -1.185  -1.285  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.408  -2.219  -1.843  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.818  -2.263  -1.772  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.711  -3.220  -2.480  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.686  -3.177  -2.551  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.385  -4.171  -3.184  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.388  -2.134  -1.986  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.757  -2.045  -2.027  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.427  -2.938  -2.598  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.426  -0.963  -1.435  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.663   0.005  -0.814  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.315   1.147  -0.184  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.667   1.336  -0.150  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.221   2.465   0.479  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.400   3.396   1.067  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.926   4.530   1.699  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.036   3.209   1.034  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.519   2.109   0.421  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.361  -0.126  -0.803  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.682  -1.123  -1.343  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.840  -0.401   0.684  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.565  -1.679   1.343  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.443  -2.735   1.405  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.114  -3.909   2.045  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.882  -4.078   2.656  1.00  0.00           C  
HETATM   29  O7  UNL     1      -0.550  -5.281   3.309  1.00  0.00           O  
HETATM   30  C23 UNL     1      -0.001  -3.028   2.598  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.351  -1.860   1.950  1.00  0.00           C  
HETATM   32  O8  UNL     1      -2.504   0.554   1.281  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.763   1.717   0.705  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.478   2.669   1.427  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.780   3.891   0.891  1.00  0.00           C  
HETATM   36  O9  UNL     1      -4.504   4.850   1.626  1.00  0.00           O  
HETATM   37  C28 UNL     1      -3.373   4.186  -0.377  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.647   3.263  -1.153  1.00  0.00           C  
HETATM   39  O10 UNL     1      -2.261   3.599  -2.413  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.361   2.042  -0.580  1.00  0.00           C  
HETATM   41  H1  UNL     1      -3.347  -1.556  -1.321  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.274  -4.039  -2.923  1.00  0.00           H  
HETATM   43  H3  UNL     1       0.987  -4.982  -3.635  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.510  -0.947  -1.501  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.332   0.616  -0.606  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.295   2.583   0.489  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.362   5.220   2.134  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.394   3.944   1.497  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.444   1.962   0.395  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.415  -2.669   0.951  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.786  -4.748   2.107  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.245  -6.002   3.311  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.969  -3.141   3.069  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.408  -1.066   1.949  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.797   2.410   2.450  1.00  0.00           H  
HETATM   56  H16 UNL     1      -3.953   5.502   2.196  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.595   5.145  -0.834  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.783   3.159  -3.097  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4   24   24
CONECT    4    5    5   23
CONECT    5    6    7
CONECT    6   41
CONECT    7    8    8   42
CONECT    8    9   10
CONECT    9   43
CONECT   10   11   23   23
CONECT   11   12   12   13
CONECT   13   14   14   44
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   21   48
CONECT   21   49
CONECT   22   23
CONECT   24   25   32
CONECT   25   26   26   31
CONECT   26   27   50
CONECT   27   28   28   51
CONECT   28   29   30
CONECT   29   52
CONECT   30   31   31   53
CONECT   31   54
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   55
CONECT   35   36   37   37
CONECT   36   56
CONECT   37   38   57
CONECT   38   39   40   40
CONECT   39   58
END

HMDB0038856
     RDKit          3D
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -1.2401    1.2373   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.0652   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.1241   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1855   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.2190   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.2635   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -3.2199   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -3.1773   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -4.1715   -3.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.1343   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.0454   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -2.9376   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.9625   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.0046   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.1474   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    1.3359   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.4653    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    3.3963    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    4.5296    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358    3.2095    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    2.1093    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.1265   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.1229   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.4011    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.6786    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -2.7347    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -3.9087    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -4.0779    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -5.2806    3.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -3.0280    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.8596    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.5535    1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.7166    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.6689    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.8912    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    4.8497    1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    4.1862   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    3.2629   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    3.5990   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    2.0423   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.5555   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.0394   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -4.9824   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.9467   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.6161   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    2.5826    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    5.2204    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    3.9435    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    1.9616    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -2.6688    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -4.7485    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -6.0020    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -3.1411    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.0663    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    2.4097    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    5.5015    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    5.1452   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    3.1588   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
  3 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 23  4  1  0
 31 25  1  0
 40 33  1  0
 23 10  2  0
 21 15  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13Ii8-biapigenin	ChEMBL, HMDB
38'-Biapigenin	ChEMBL, HMDB
1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate	HMDB
1,3-Benzodioxole-5-propanol, alpha-methyl-, acetate	HMDB
3,8''-Biapigenin	HMDB
3-(1,3-Benzodioxol-5-yl)-1-methylpropyl acetate	HMDB
5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione, 9ci	HMDB
alpha-Methyl-1,3-benzodioxole-5-propanol, acetate	HMDB

Chemical Formula

C₃₀H₁₈O₁₀

Average Molecular Weight

538.4579

Monoisotopic Molecular Weight

538.089996796

IUPAC Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

101140-06-1

SMILES

OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H

InChI Key

IQAMTZLKUHMPPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoisoflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyisoflavonoid
Flavone
Hydroxyflavonoid
Isoflavone
Isoflavonoid skeleton
Isoflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038856)
Cell membrane (HMDB: HMDB0038856)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038856)

Source

Exogenous

Exogenous (HMDB: HMDB0038856)

Food

Food (HMDB: HMDB0038856)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038856)
Poaceae (HMDB: HMDB0038856)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038856)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	259 - 261 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.033 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	0.0081 g/L	ALOGPS
logP	4.43	ALOGPS
logP	5.11	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.77	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.22 m³·mol⁻¹	ChemAxon
Polarizability	52.22 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.817	30932474
DeepCCS	[M-H]-	219.975	30932474
DeepCCS	[M-2H]-	253.216	30932474
DeepCCS	[M+Na]+	227.423	30932474
AllCCS	[M+H]+	228.6	32859911
AllCCS	[M+H-H2O]+	226.5	32859911
AllCCS	[M+NH4]+	230.4	32859911
AllCCS	[M+Na]+	231.0	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.22 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7745 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3301.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	800.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	848.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	684.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	206.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1127.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	605.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2035.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	160.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	185.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	7771.9	Standard polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	3666.7	Standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	5680.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5648.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	5620.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5592.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O)C3=C1OC(C1=CC=C(O)C=C1)=CC3=O)=C(C1=CC=C(O)C=C1)O2	5580.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5631.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5641.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5542.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5531.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5532.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O[Si](C)(C)C)C3=C1OC(C1=CC=C(O)C=C1)=CC3=O)=C(C1=CC=C(O)C=C1)O2	5486.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5523.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5521.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5561.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5564.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5552.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5572.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5531.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	5515.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5554.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5556.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	5511.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5364.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5388.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5360.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5391.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	5352.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5392.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5356.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5394.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5386.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5350.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5390.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5335.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5384.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5392.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5355.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5344.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5397.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5360.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5369.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5334.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5229.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5246.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5259.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5232.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5251.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5259.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5261.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5262.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5236.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5242.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5223.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5262.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5242.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5223.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5261.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	5121.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5095.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5097.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5119.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C4=O)=C3O2)C=C1	5120.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5097.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	5856.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	5838.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5806.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O)C3=C1OC(C1=CC=C(O)C=C1)=CC3=O)=C(C1=CC=C(O)C=C1)O2	5793.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5831.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5851.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6015.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6008.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	6012.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C1OC(C1=CC=C(O)C=C1)=CC3=O)=C(C1=CC=C(O)C=C1)O2	5970.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	5994.6	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5993.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6030.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6031.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6021.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	6036.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=O)=C3O2)C=C1	5999.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	5998.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6025.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	6031.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5987.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6073.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=O)=C3O2)C=C1	6079.5	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6068.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	6068.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6037.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6089.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	6065.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	6063.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6088.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	6061.2	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C(C3=CC=C(O)C=C3)OC2=C1	6061.1	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6080.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6075.4	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	6093.3	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=O)=C3O2)C=C1	6064.7	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC5=CC(O)=CC(O)=C5C4=O)=C3O2)C=C1	6084.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	6094.8	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=O)=C3O2)C=C1	6069.9	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C4=O)=C3O2)C=C1	6095.0	Semi standard non polar	33892256
4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=O)=C3O2)C=C1	6074.1	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 - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-0101490000-f7d802bb1f88a5afe991	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1000009000-ca5a808d4a7c0c159c38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone LC-ESI-qTof , Positive-QTOF	splash10-002r-0239430000-6b48ea69ffdf1934b594	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone , negative-QTOF	splash10-000i-0402290000-f9418c8c1444e7131d1f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone , positive-QTOF	splash10-002r-0239430000-6b48ea69ffdf1934b594	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone , positive-QTOF	splash10-000i-0014290000-69a9a55c76f4f25fc6a9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Negative-QTOF	splash10-000i-0502290000-593f4334cc0ec1ca719f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Negative-QTOF	splash10-0f79-0709200000-f45f5873335f9a9ec61d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Positive-QTOF	splash10-000i-0000090000-89ebd4cc31c942821a88	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Positive-QTOF	splash10-000i-0000090000-7646b9951d5a564ef005	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Positive-QTOF	splash10-0f79-0019650000-dc20f72fd59d19d8e2d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Negative-QTOF	splash10-000i-0000090000-46e9dcf40364d01dbc0a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Positive-QTOF	splash10-000i-0000090000-01198f17acfad63094b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Positive-QTOF	splash10-0079-0000290000-40292ad190878cb4936f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Positive-QTOF	splash10-0uk9-2612950000-bf6e9c7f9a450ee34f0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Negative-QTOF	splash10-000i-0000090000-1b893d234f60438daa84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Negative-QTOF	splash10-000i-0000190000-047d3ae04fd04d7b1459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Negative-QTOF	splash10-016r-3627930000-391377bf8734a3a62a13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Positive-QTOF	splash10-000i-0000090000-e585311787383e115ae3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Positive-QTOF	splash10-000i-0000090000-e585311787383e115ae3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Positive-QTOF	splash10-0f79-0902040000-8cb3dfd9476ee4e0009f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 10V, Negative-QTOF	splash10-000i-0000090000-ee8ea5ed29a653749261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 20V, Negative-QTOF	splash10-000i-0000090000-ee8ea5ed29a653749261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone 40V, Negative-QTOF	splash10-0fb9-0600920000-70cd5568c44d4ef79bda	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018295

KNApSAcK ID

C00006431

Chemspider ID

8590290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10414856

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872061

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 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone (HMDB0038856)

MOL for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

3D MOL for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

3D SDF for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

3D-SDF for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

PDB for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

3D PDB for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

SMILES for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

INCHI for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

Structure for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

3D Structure for HMDB0038856 (4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra