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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:36:24 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041687

Secondary Accession Numbers

HMDB41687

Metabolite Identification

Common Name

5,6,7,3',4'-Pentahydroxyisoflavone

Description

5,6,7,3',4'-Pentahydroxyisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 5,6,7,3',4'-Pentahydroxyisoflavone.

Structure

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

HMDB0041687
     RDKit          3D
5,6,7,3',4'-Pentahydroxyisoflavone
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0160   -1.3929    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.2999    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.6557   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.3191   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.5777   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.2534   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3342   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -0.6587    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.6029    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.1910    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.2675    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8382   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.0607   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.1753   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.4520   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.5256   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.8165   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.6928    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.6437    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.9854    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.1918    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.0500   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0438   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.4544   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.4561   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.3739    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4920    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.5874   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.4134   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    1.7112   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.5401    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.7116    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 11  4  1  0
 22 14  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 21 32  1  0
M  END


  Mrv0541 02271201322D          

 22 24  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041687

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-11-4-10(18)14(20)15(21)12(11)13(7)19/h1-5,16-18,20-21H

> <INCHI_KEY>
BIDDAFIPYBBDES-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41358732768821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.469741746333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.606209648879927

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.774259718733982

> <JCHEM_PKA_STRONGEST_BASIC>
-5.331025311123871

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
75.64470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041687
     RDKit          3D
5,6,7,3',4'-Pentahydroxyisoflavone
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0160   -1.3929    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.2999    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.6557   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.3191   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.5777   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.2534   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3342   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -0.6587    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.6029    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.1910    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.2675    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8382   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.0607   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.1753   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.4520   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.5256   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.8165   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.6928    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.6437    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.9854    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.1918    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.0500   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0438   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.4544   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.4561   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.3739    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4920    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.5874   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.4134   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    1.7112   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.5401    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.7116    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 11  4  1  0
 22 14  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 21 32  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.059  -1.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.059  -0.427   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.393   0.343   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.726   0.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.392  -0.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.392  -1.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.726  -2.737   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.058  -4.277   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.058  -2.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.275  -1.967   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.275  -0.427   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.058   0.343   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.943  -5.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.276  -4.277   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.276  -2.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.943  -1.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.609  -2.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.609  -4.277   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.610  -1.967   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.610  -5.047   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.393  -2.737   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.726  -4.277   0.000  0.00  0.00           O+0
CONECT    1    2    7   21                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    1    6   22                                                  
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12    5   11                                                       
CONECT   13   14   18                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18   13   17                                                       
CONECT   19   15                                                            
CONECT   20   14                                                            
CONECT   21    1                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0041687
HETATM    1  O1  UNL     1       0.016  -1.393   0.513  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.428  -0.300   0.065  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.490   0.656  -0.363  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.901   0.319  -0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.768   0.578  -1.302  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.100   0.253  -1.191  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.614  -0.334  -0.051  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.959  -0.659   0.054  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.761  -0.603   1.007  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.218  -1.191   2.176  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.430  -0.268   0.869  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.007   1.838  -0.846  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.280   2.061  -0.904  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.188   1.175  -0.506  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.531   1.452  -0.584  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.461   0.526  -0.168  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.819   0.816  -0.252  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.110  -0.693   0.334  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.037  -1.644   0.760  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.735  -0.985   0.418  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.391  -2.192   0.916  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.785  -0.050  -0.002  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.421   1.044  -2.236  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.795   0.454  -2.011  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.561  -0.456  -0.724  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.587  -1.374   2.921  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.775  -0.492   1.725  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.710   2.587  -1.181  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.818   2.413  -0.980  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.127   1.711  -0.620  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.748  -2.540   1.129  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.623  -2.712   1.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   12   12
CONECT    4    5    5   11
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   25
CONECT    9   10   11   11
CONECT   10   26
CONECT   11   27
CONECT   12   13   28
CONECT   13   14
CONECT   14   15   15   22
CONECT   15   16   29
CONECT   16   17   18   18
CONECT   17   30
CONECT   18   19   20
CONECT   19   31
CONECT   20   21   22   22
CONECT   21   32
END

HMDB0041687
     RDKit          3D
5,6,7,3',4'-Pentahydroxyisoflavone
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0160   -1.3929    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.2999    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.6557   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.3191   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.5777   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.2534   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.3342   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -0.6587    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.6029    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.1910    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.2675    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8382   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.0607   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.1753   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.4520   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.5256   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.8165   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.6928    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.6437    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.9854    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.1918    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.0500   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0438   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.4544   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.4561   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.3739    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4920    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.5874   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.4134   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    1.7112   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.5401    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.7116    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 11  4  1  0
 22 14  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 21 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₀O₇

Average Molecular Weight

302.2357

Monoisotopic Molecular Weight

302.042652674

IUPAC Name

3-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one

Traditional Name

3-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

InChI Identifier

InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-11-4-10(18)14(20)15(21)12(11)13(7)19/h1-5,16-18,20-21H

InChI Key

BIDDAFIPYBBDES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041687)

Excreta

Biofluid or Excreta

Urine (PMID: 11410004)

Cellular substructure

Extracellular (HMDB: HMDB0041687)
Cytoplasm (HMDB: HMDB0041687)

Source

Exogenous

Food

Food (HMDB: HMDB0041687)

Endogenous

Plant

Plant (HMDB: HMDB0041687)

Not Available

Nutrient (HMDB: HMDB0041687)

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	0.21 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.64 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	165.603	30932474
DeepCCS	[M-H]-	163.245	30932474
DeepCCS	[M-2H]-	196.243	30932474
DeepCCS	[M+Na]+	171.696	30932474
AllCCS	[M+H]+	167.6	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6,7,3',4'-Pentahydroxyisoflavone	OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O	4548.7	Standard polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone	OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O	3096.7	Standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone	OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O	3083.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6,7,3',4'-Pentahydroxyisoflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)C=C1O	3433.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)=CC=C1O	3420.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3384.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C1O	3269.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3323.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C=C1O	3313.6	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C1O[Si](C)(C)C	3139.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C=C1O	3300.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C=C1O	3223.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3207.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)=CC=C1O	3267.6	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)=CC=C1O	3255.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)=CC=C1O	3186.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3187.7	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3149.6	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C=C1O	3153.5	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3085.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C=C1O	3143.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3131.7	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O	3122.5	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3142.6	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3072.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)=CC=C1O	3129.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)=CC=C1O	3115.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)=CC=C1O	3100.4	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O	3107.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C	3102.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3092.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3076.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)=CC=C1O	3087.6	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3113.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)C=C1O	3711.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)=CC=C1O	3681.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3665.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C1O	3568.7	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3617.7	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C=C1O	3908.5	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3745.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C=C1O	3826.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3808.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3817.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)=CC=C1O	3865.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)=CC=C1O	3780.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O	3777.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3808.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3748.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C=C1O	3958.5	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(C1=CC=C(O)C(O)=C1)=CO2	3845.0	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3951.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3933.1	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3903.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3933.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3841.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)=CC=C1O	3914.2	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O	3912.9	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O	3860.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(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)=C3C2=O)C=C1O	4034.8	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4068.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4023.5	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3980.7	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=CC(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)=C3C2=O)=CC=C1O	3998.3	Semi standard non polar	33892256
5,6,7,3',4'-Pentahydroxyisoflavone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(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)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4147.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0290000000-b4e12a4eb2857aae03a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone GC-MS (5 TMS) - 70eV, Positive	splash10-00kb-2500279000-e408cbd9855cc01aea29	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 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 - 5,6,7,3',4'-Pentahydroxyisoflavone 10V, Positive-QTOF	splash10-0udi-0129000000-addb06eeb5bd693f012c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 20V, Positive-QTOF	splash10-0udi-1395000000-ebc03fbbcb53a5d7940b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 40V, Positive-QTOF	splash10-0zgj-6960000000-4ba2889bb8b9f590221b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 10V, Negative-QTOF	splash10-0udi-0019000000-2ec7d08320308db807c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 20V, Negative-QTOF	splash10-0udl-0598000000-5ac4c7c0e6f39082f607	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 40V, Negative-QTOF	splash10-05fr-1960000000-f2c0594fa4558b969397	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 10V, Negative-QTOF	splash10-0udi-0009000000-553295fb721967da3c60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 20V, Negative-QTOF	splash10-0udi-0069000000-37a1fc844b690e818bac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 40V, Negative-QTOF	splash10-0fr6-0290000000-5335d39cf7aef17828ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 10V, Positive-QTOF	splash10-0udi-0009000000-a6daf5f2fb0ddb49acfd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 20V, Positive-QTOF	splash10-0udi-0039000000-344615be4597e4370148	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,3',4'-Pentahydroxyisoflavone 40V, Positive-QTOF	splash10-00l5-0390000000-779409fc367bdb77954a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 839	11410004	details

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

FDB029848

KNApSAcK ID

Not Available

Chemspider ID

8908436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10733103

PDB ID

Not Available

ChEBI ID

174880

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 5,6,7,3',4'-Pentahydroxyisoflavone (HMDB0041687)

MOL for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

3D MOL for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

3D SDF for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

3D-SDF for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

PDB for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

3D PDB for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

SMILES for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

INCHI for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

Structure for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

3D Structure for HMDB0041687 (5,6,7,3',4'-Pentahydroxyisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra