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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:08 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030159

Secondary Accession Numbers

HMDB30159

Metabolite Identification

Common Name

3,3',4',5,6,7,8-Heptahydroxyflavone

Description

3,3',4',5,6,7,8-Heptahydroxyflavone, also known as 8-hydroxyquercetagetin, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3,3',4',5,6,7,8-heptahydroxyflavone is considered to be a flavonoid. Based on a literature review very few articles have been published on 3,3',4',5,6,7,8-Heptahydroxyflavone.

Structure

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

HMDB0030159
     RDKit          3D
3,3',4',5,6,7,8-Heptahydroxyflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551    0.4246    3.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.2791    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    0.1617    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.2198    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.0003    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.1237   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.2857   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.4122   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.3794   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -0.5104   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.2240    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.1869    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.0993    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.0442   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0583   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0031   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.1689   -2.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.0966   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    0.0413   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.2594    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.3669    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.3279    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.4899    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.2248    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.3388    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.3150   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.5377   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -0.4967   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -0.2750    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.0187    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.2160   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.0722   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105    0.4862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.5567    3.5627 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24  2  1  0
 13  6  1  0
 24 15  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
 23 34  1  0
M  END

  Mrv0541 05061305022D          

 24 26  0  0  0  0            999 V2000
    2.8579    0.8250    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
    2.1434    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
    3.5724    2.0625    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
    0.0000    0.0000    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
    0.7145   -0.4125    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
   -1.4289    0.8250    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
   -0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -2.1434    1.2375    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030159

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H

> <INCHI_KEY>
IVVIBMKOLWEERH-UHFFFAOYSA-N

> <FORMULA>
C15H10O9

> <MOLECULAR_WEIGHT>
334.2345

> <EXACT_MASS>
334.032481918

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33048991653898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,6,7,8-pentahydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.5491688206666667

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.284444621722823

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.158015436323626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.113867418242166

> <JCHEM_POLAR_SURFACE_AREA>
167.90999999999997

> <JCHEM_REFRACTIVITY>
80.82400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyquercetagetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030159
     RDKit          3D
3,3',4',5,6,7,8-Heptahydroxyflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551    0.4246    3.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.2791    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    0.1617    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.2198    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.0003    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.1237   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.2857   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.4122   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.3794   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -0.5104   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.2240    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.1869    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.0993    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.0442   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0583   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0031   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.1689   -2.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.0966   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    0.0413   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.2594    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.3669    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.3279    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.4899    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.2248    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.3388    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.3150   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.5377   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -0.4967   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -0.2750    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.0187    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.2160   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.0722   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105    0.4862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.5567    3.5627 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24  2  1  0
 13  6  1  0
 24 15  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
 23 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3   14                                                  
CONECT    5    2    6   16                                                  
CONECT    6    3    5   17                                                  
CONECT    7    8    9   15                                                  
CONECT    8    7   10   18                                                  
CONECT    9    7   12   19                                                  
CONECT   10    8   11   20                                                  
CONECT   11   10   13   21                                                  
CONECT   12    9   14   22                                                  
CONECT   13   11   15   23                                                  
CONECT   14    4   12   24                                                  
CONECT   15    7   13   24                                                  
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030159
HETATM    1  O1  UNL     1      -1.355   0.425   3.344  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.109   0.279   2.134  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.231   0.162   1.709  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.194   0.220   2.704  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.603  -0.000   0.409  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.965  -0.124  -0.061  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.170  -0.286  -1.440  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.409  -0.412  -1.997  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.523  -0.379  -1.160  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.751  -0.510  -1.763  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.385  -0.224   0.192  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.468  -0.187   1.053  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.080  -0.099   0.701  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.398  -0.044  -0.475  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.656   0.058  -0.146  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.617  -0.003  -1.170  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.184  -0.169  -2.475  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.954   0.097  -0.905  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.938   0.041  -1.884  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.328   0.259   0.401  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.675   0.367   0.733  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.420   0.328   1.465  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.863   0.490   2.731  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.084   0.225   1.168  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.943   0.339   3.669  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.318  -0.315  -2.118  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.586  -0.538  -3.057  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.587  -0.497  -1.234  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.392  -0.275   0.695  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.043   0.019   1.760  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.848  -0.216  -3.226  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.806  -0.072  -2.858  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.010   0.486   1.661  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.402   0.557   3.563  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4    5    5
CONECT    4   25
CONECT    5    6   14
CONECT    6    7    7   13
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   11
CONECT   10   28
CONECT   11   12   13   13
CONECT   12   29
CONECT   13   30
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   17   18
CONECT   17   31
CONECT   18   19   20   20
CONECT   19   32
CONECT   20   21   22
CONECT   21   33
CONECT   22   23   24   24
CONECT   23   34
END

HMDB0030159
     RDKit          3D
3,3',4',5,6,7,8-Heptahydroxyflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551    0.4246    3.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.2791    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    0.1617    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.2198    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.0003    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.1237   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.2857   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.4122   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.3794   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -0.5104   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.2240    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.1869    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.0993    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.0442   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0583   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0031   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.1689   -2.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.0966   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    0.0413   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.2594    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.3669    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.3279    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.4899    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.2248    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.3388    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.3150   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.5377   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -0.4967   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -0.2750    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.0187    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.2160   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.0722   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105    0.4862    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.5567    3.5627 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24  2  1  0
 13  6  1  0
 24 15  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
 23 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,5,6,7,8-pentahydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
3',4',5,6,7,8-Hexahydroxyflavonol	HMDB
8-Hydroxyquercetagetin	HMDB

Chemical Formula

C₁₅H₁₀O₉

Average Molecular Weight

334.2345

Monoisotopic Molecular Weight

334.032481918

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,6,7,8-pentahydroxy-4H-chromen-4-one

Traditional Name

8-hydroxyquercetagetin

CAS Registry Number

87926-83-8

SMILES

OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1

InChI Identifier

InChI=1S/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H

InChI Key

IVVIBMKOLWEERH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
8-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113327 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030159)
Cytoplasm (HMDB: HMDB0030159)

Source

Endogenous

Endogenous (HMDB: HMDB0030159)

Plant

Plant (HMDB: HMDB0030159)

Exogenous

Food

Food (HMDB: HMDB0030159)

Exogenous (HMDB: HMDB0030159)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	1.6	ALOGPS
logP	1.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.82 m³·mol⁻¹	ChemAxon
Polarizability	30.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	174.022	30932474
DeepCCS	[M-H]-	171.664	30932474
DeepCCS	[M-2H]-	205.66	30932474
DeepCCS	[M+Na]+	180.887	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.7	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	169.9	32859911
AllCCS	[M+HCOO]-	169.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5,6,7,8-Heptahydroxyflavone	OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1	5489.8	Standard polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone	OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1	3476.9	Standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone	OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1	3299.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O	3559.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)=CC=C1O	3538.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O)C(O)=C(O)C(O)=C2C1=O	3509.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)=C(O)C2=C1C(=O)C(O)=C(C1=CC=C(O)C(O)=C1)O2	3472.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	3472.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3483.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(O)C2=O	3482.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3480.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)=CC=C1O	3443.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)=CC=C1O	3418.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #12	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C2C1=O	3426.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3385.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3395.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C2C1=O	3400.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3401.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3442.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(O)=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(O)C2=O	3390.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #19	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3415.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3514.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	3441.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3405.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O	3525.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O	3483.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O	3459.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3439.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3448.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3483.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	3493.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3345.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O	3359.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O	3360.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3363.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O	3317.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3321.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3348.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3339.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3419.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3386.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3310.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3440.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3388.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3384.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3320.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	3340.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	3342.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)=CC=C1O	3301.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #26	C[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3292.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #27	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3302.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #28	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C2C1=O	3274.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #29	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3302.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3403.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3281.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #31	C[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3288.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #32	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3304.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3294.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3286.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #35	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3310.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3322.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3330.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3409.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3404.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3336.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3341.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3340.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3277.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3335.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3328.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3324.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3341.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3321.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3270.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O	3289.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3311.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3307.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3325.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3268.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3327.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3312.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3248.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3324.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3341.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3343.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3324.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3315.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3326.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3264.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	3274.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #31	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3273.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #32	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3239.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #33	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3262.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #34	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3264.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #35	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3289.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3287.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3336.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3355.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3334.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3354.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3330.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3328.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3345.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O	3320.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3322.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3309.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3327.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C	3289.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3316.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3316.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3320.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3336.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3331.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)=CC=C1O	3306.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #21	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	3262.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3322.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3336.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3316.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3271.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O	3350.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3320.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,5TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3347.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O	3316.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3318.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3319.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3322.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3333.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C	3314.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,6TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)=CC=C1O	3305.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,7TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3302.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O	3865.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)=CC=C1O	3846.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O)C(O)=C(O)C(O)=C2C1=O	3811.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(O)C2=C1C(=O)C(O)=C(C1=CC=C(O)C(O)=C1)O2	3780.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	3783.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3786.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(O)C2=O	3789.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4050.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)=CC=C1O	4019.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)=CC=C1O	4003.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C2C1=O	3982.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3973.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3985.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3954.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3977.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	4010.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(O)C2=O	3995.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	3993.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4080.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	4008.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	3978.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O	4085.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O	4052.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O	4039.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4031.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4014.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4037.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	4046.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4197.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O	4211.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O	4221.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4190.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O	4156.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4151.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4113.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4161.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4240.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4244.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4107.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4285.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4192.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4228.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4133.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	4176.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	4185.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)=CC=C1O	4122.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4055.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4105.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4080.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	4074.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4283.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	4077.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4067.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	4112.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4111.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4103.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4105.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4134.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4135.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4232.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4273.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4176.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4167.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4355.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4189.8	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4351.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4319.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4314.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O	4341.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4327.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4214.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O	4257.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4275.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4269.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4365.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4193.5	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4315.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4321.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4196.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4328.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4329.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4313.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4307.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4282.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O2)=CC=C1O	4303.4	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4231.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3O2)=CC=C1O	4224.0	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4161.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4150.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4165.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	4175.7	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4200.6	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4255.2	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4369.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4371.9	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4341.1	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4353.3	Semi standard non polar	33892256
3,3',4',5,6,7,8-Heptahydroxyflavone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4339.3	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 - 3,3',4',5,6,7,8-Heptahydroxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvi-0449000000-3df151004b62681441a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1030409000-cf5c3d62deba0042d778	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3,3',4',5,6,7,8-Heptahydroxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-30d2571b48aeea25b32a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 20V, Positive-QTOF	splash10-000i-0229000000-14790bac8f755ee6f594	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 40V, Positive-QTOF	splash10-053i-4910000000-63e57803ba7aa9ad1b65	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 10V, Negative-QTOF	splash10-001i-0119000000-b60f3ef6045338823a0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 20V, Negative-QTOF	splash10-001i-0349000000-a0f20c42910802f0a921	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 40V, Negative-QTOF	splash10-05nr-4910000000-7722b2c85eed4dd07ee3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 10V, Negative-QTOF	splash10-001i-0009000000-3326a064a05ffe23e76b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 20V, Negative-QTOF	splash10-001i-0439000000-88aad025584636ff4e91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 40V, Negative-QTOF	splash10-066u-1921000000-1d11f9e11cce3fd67507	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-1c008cae2c2bffabf876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-f547694cd49f73c0bbb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,6,7,8-Heptahydroxyflavone 40V, Positive-QTOF	splash10-000i-1903000000-ff82bc8a00957705220e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001968

KNApSAcK ID

C00004786

Chemspider ID

24845818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44260065

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 3,3',4',5,6,7,8-Heptahydroxyflavone (HMDB0030159)

MOL for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

3D MOL for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

3D SDF for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

3D-SDF for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

PDB for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

3D PDB for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

SMILES for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

INCHI for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

Structure for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

3D Structure for HMDB0030159 (3,3',4',5,6,7,8-Heptahydroxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra