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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:54 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037357

Secondary Accession Numbers

HMDB37357

Metabolite Identification

Common Name

3,3',4',5,5',8-Hexahydroxyflavone

Description

3,3',4',5,5',8-Hexahydroxyflavone 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',5,5',8-hexahydroxyflavone is considered to be a flavonoid. 3,3',4',5,5',8-Hexahydroxyflavone has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make 3,3',4',5,5',8-hexahydroxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4',5,5',8-Hexahydroxyflavone.

Structure

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

HMDB0037357
     RDKit          3D
3,3',4',5,5',8-Hexahydroxyflavone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7358   -2.0659    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -1.2574    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -1.2385    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.1464    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.3652    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.1897    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5246    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.4000    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.7627    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    0.0800   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    0.2139   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.4303   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    0.9257   -2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.2951   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.4540   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.4831   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.4110   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.2629   -1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.4510   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.5987   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.3425    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.1726    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.3809    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -2.3739    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.8554    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -0.6637    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830    0.5598   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.1673   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.5677   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.9281   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    2.1838   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886    0.6032   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.8761    1.5902 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
M  END


  Mrv0541 05061309442D          

 23 25  0  0  0  0            999 V2000
   -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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    1.2375    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
    3.5724    1.2375    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
    3.5724    2.0625    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
    0.0000    0.8250    0.0000 C   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    2.0625    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
    4.2868    0.8250    0.0000 O   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
    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
    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
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037357

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-1-2-7(17)15-10(6)12(21)13(22)14(23-15)5-3-8(18)11(20)9(19)4-5/h1-4,16-20,22H

> <INCHI_KEY>
JGTKWAPKKUUANC-UHFFFAOYSA-N

> <FORMULA>
C15H10O8

> <MOLECULAR_WEIGHT>
318.2351

> <EXACT_MASS>
318.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33452151374731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8527341423333332

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.89085285877502

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8496547903401375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100160130291372

> <JCHEM_POLAR_SURFACE_AREA>
147.67999999999998

> <JCHEM_REFRACTIVITY>
78.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037357
     RDKit          3D
3,3',4',5,5',8-Hexahydroxyflavone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7358   -2.0659    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -1.2574    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -1.2385    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.1464    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.3652    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.1897    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5246    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.4000    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.7627    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    0.0800   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    0.2139   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.4303   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    0.9257   -2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.2951   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.4540   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.4831   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.4110   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.2629   -1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.4510   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.5987   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.3425    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.1726    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.3809    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -2.3739    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.8554    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -0.6637    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830    0.5598   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.1673   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.5677   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.9281   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    2.1838   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886    0.6032   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.8761    1.5902 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   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      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -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   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    8                                                       
CONECT    4    5    9                                                       
CONECT    5    3    4   14                                                  
CONECT    6    1   10   16                                                  
CONECT    7    2   15   17                                                  
CONECT    8    3   11   18                                                  
CONECT    9    4   11   19                                                  
CONECT   10    6   12   15                                                  
CONECT   11    8    9   20                                                  
CONECT   12   10   13   21                                                  
CONECT   13   12   14   22                                                  
CONECT   14    5   13   23                                                  
CONECT   15    7   10   23                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0037357
HETATM    1  O1  UNL     1      -2.736  -2.066   1.865  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.097  -1.257   1.169  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.693  -1.239   1.220  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.136  -2.146   2.044  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.037  -0.365   0.475  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.463  -0.190   0.389  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.384  -0.525   1.341  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.772  -0.400   1.137  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.650  -0.763   2.151  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.237   0.080  -0.065  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.598   0.214  -0.295  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.350   0.430  -1.047  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.789   0.926  -2.289  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.006   0.295  -0.815  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.682   0.454  -0.298  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.960   0.483  -0.389  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.544   1.411  -1.253  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.703   2.263  -1.978  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.915   1.451  -1.357  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.710   0.599  -0.629  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.126  -0.343   0.247  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.928  -1.173   0.955  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.753  -0.381   0.350  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.768  -2.374   2.218  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.116  -0.855   2.326  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.641  -0.664   1.979  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.983   0.560  -1.158  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.089   1.167  -2.974  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.309   0.568  -1.581  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.165   2.928  -2.600  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.371   2.184  -2.040  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.789   0.603  -0.687  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.884  -1.876   1.590  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    5    5
CONECT    4   24
CONECT    5    6   15
CONECT    6    7    7   14
CONECT    7    8   25
CONECT    8    9   10   10
CONECT    9   26
CONECT   10   11   12
CONECT   11   27
CONECT   12   13   14   14
CONECT   13   28
CONECT   14   29
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   30
CONECT   19   20   20   31
CONECT   20   21   32
CONECT   21   22   23   23
CONECT   22   33
END

HMDB0037357
     RDKit          3D
3,3',4',5,5',8-Hexahydroxyflavone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7358   -2.0659    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -1.2574    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -1.2385    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.1464    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.3652    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.1897    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5246    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.4000    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.7627    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    0.0800   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    0.2139   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.4303   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    0.9257   -2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.2951   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.4540   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.4831   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.4110   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.2629   -1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.4510   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.5987   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.3425    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -1.1726    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.3809    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -2.3739    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.8554    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -0.6637    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830    0.5598   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.1673   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.5677   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.9281   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    2.1838   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886    0.6032   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.8761    1.5902 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',5,5',8-Pentahydroxyflavonol	HMDB
3,5,8,3',4',5'-Hexahydroxyflavone	HMDB
3,5,8-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₁₅H₁₀O₈

Average Molecular Weight

318.2351

Monoisotopic Molecular Weight

318.037567296

IUPAC Name

3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

90332-28-8

SMILES

OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1

InChI Identifier

InChI=1S/C15H10O8/c16-6-1-2-7(17)15-10(6)12(21)13(22)14(23-15)5-3-8(18)11(20)9(19)4-5/h1-4,16-20,22H

InChI Key

JGTKWAPKKUUANC-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
5-hydroxyflavonoid
8-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
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 (LMPK12111618 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037357)
Cytoplasm (HMDB: HMDB0037357)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037357)

Source

Exogenous

Food

Food (HMDB: HMDB0037357)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0037357)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	297 - 300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2234 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	0.33 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	29.33 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
DarkChem	[M+H]+	170.892	31661259
DarkChem	[M-H]-	173.576	31661259
DeepCCS	[M+H]+	169.87	30932474
DeepCCS	[M-H]-	167.512	30932474
DeepCCS	[M-2H]-	200.906	30932474
DeepCCS	[M+Na]+	176.133	30932474
AllCCS	[M+H]+	171.1	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	174.4	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	168.0	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5,5',8-Hexahydroxyflavone	OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1	5335.6	Standard polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone	OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1	3257.0	Standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone	OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1	3176.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5,5',8-Hexahydroxyflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O	3403.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)C=C1O	3398.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O)C=CC(O)=C2C1=O	3382.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	3397.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(O)C2=C1OC(C1=CC(O)=C(O)C(O)=C1)=C(O)C2=O	3401.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O	3293.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #10	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	3298.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1OC(C1=CC(O)=C(O)C(O)=C1)=C(O)C2=O	3306.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O	3320.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O	3262.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O	3321.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C	3273.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)C=C1O	3318.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)C=C1O	3341.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)C=C1O	3246.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	3298.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O	3226.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3193.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)C=C1O	3289.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)C=C1O	3196.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)C=C1O	3207.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #14	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2C1=O	3235.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O	3192.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O	3220.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C	3201.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O	3196.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O	3212.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C	3209.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O	3181.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C	3162.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O	3153.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3172.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)C=C1O	3266.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O	3241.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C	3220.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O	3120.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C	3119.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3180.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,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=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O	3142.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C	3150.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3190.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O	3263.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C	3240.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3248.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3144.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3174.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,6TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3236.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O	3684.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)C=C1O	3660.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O)C=CC(O)=C2C1=O	3673.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	3683.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1OC(C1=CC(O)=C(O)C(O)=C1)=C(O)C2=O	3680.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O	3897.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3863.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC(O)=C(O)C(O)=C1)=C(O)C2=O	3896.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O	3888.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O	3830.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3863.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3832.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	3898.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)C=C1O	3894.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)C=C1O	3823.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C2C1=O	3879.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O	4051.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3984.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4121.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4015.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)C=C1O	4055.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4013.3	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O	3981.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4041.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4017.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #5	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=CC(O)=C3O2)=CC(O)=C1O	3973.7	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4048.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4032.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3938.1	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3926.5	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #1	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=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O	4081.9	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4030.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4209.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4223.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4202.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4059.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4049.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4151.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #7	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=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4094.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #8	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=CC(O)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4081.2	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4160.4	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TBDMS,isomer #1	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=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4295.6	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TBDMS,isomer #2	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=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4284.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4329.0	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4140.8	Semi standard non polar	33892256
3,3',4',5,5',8-Hexahydroxyflavone,5TBDMS,isomer #5	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=CC(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4161.7	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',5,5',8-Hexahydroxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0792000000-6b95644c7bc83ba11e60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone GC-MS (5 TMS) - 70eV, Positive	splash10-0930-1331009000-36d104315ac4416c3729	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 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',5,5',8-Hexahydroxyflavone 10V, Positive-QTOF	splash10-014i-0009000000-95e1f85c92a9a9b0a627	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 20V, Positive-QTOF	splash10-014i-0439000000-c7952d6a79cf36b07ff0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 40V, Positive-QTOF	splash10-0zi9-3900000000-057fc268bdcdcf86445a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 10V, Negative-QTOF	splash10-014i-0119000000-b3d666bb0ec11d8c8a94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 20V, Negative-QTOF	splash10-014i-0539000000-91c4a2c516e07d59c9fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 40V, Negative-QTOF	splash10-0a4r-3910000000-01c7b990dce0c6b3dea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 10V, Negative-QTOF	splash10-014i-0009000000-0b0c05be78058dfc00b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 20V, Negative-QTOF	splash10-014i-0619000000-c4f00f1a1de961c68eb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 40V, Negative-QTOF	splash10-0g4u-1921000000-32ace74be298bc91da69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 10V, Positive-QTOF	splash10-014i-0009000000-9dd1047022f2116af963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 20V, Positive-QTOF	splash10-014i-0009000000-e7351b305bd952e1804e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,5',8-Hexahydroxyflavone 40V, Positive-QTOF	splash10-0gb9-2913000000-91db3603ec571bbf000f	2021-09-22	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

FDB016384

KNApSAcK ID

C00004779

Chemspider ID

24844381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258711

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860161

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',5,5',8-Hexahydroxyflavone (HMDB0037357)

MOL for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

3D MOL for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

3D SDF for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

3D-SDF for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

PDB for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

3D PDB for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

SMILES for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

INCHI for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

Structure for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

3D Structure for HMDB0037357 (3,3',4',5,5',8-Hexahydroxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra