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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:42:40 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033937

Secondary Accession Numbers

HMDB33937

Metabolite Identification

Common Name

Isoginkgetin

Description

Isoginkgetin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Thus, isoginkgetin is considered to be a flavonoid. Isoginkgetin has been detected, but not quantified in, fats and oils and ginkgo nuts (Ginkgo biloba). This could make isoginkgetin a potential biomarker for the consumption of these foods. Isoginkgetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Isoginkgetin.

Structure

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


  Mrv0541 05061307272D          

 42 47  0  0  0  0            999 V2000
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M  END

HMDB0033937
     RDKit          3D
Isoginkgetin
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M  END


  Mrv0541 05061307272D          

 42 47  0  0  0  0            999 V2000
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 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  2  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
 25  8  1  0  0  0  0
 25 19  2  0  0  0  0
 26 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 13  2  0  0  0  0
 27 16  1  0  0  0  0
 28 11  2  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  2  0  0  0  0
 30 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  2  0  0  0  0
 31 24  1  0  0  0  0
 32 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 17  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  2  0  0  0  0
 39  1  1  0  0  0  0
 39 18  1  0  0  0  0
 40  2  1  0  0  0  0
 40 25  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 42 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033937

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3

> <INCHI_KEY>
HUOOMAOYXQFIDQ-UHFFFAOYSA-N

> <FORMULA>
C32H22O10

> <MOLECULAR_WEIGHT>
566.5111

> <EXACT_MASS>
566.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.73076614032937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.379145925333332

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.795930016269367

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.125371094953871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.54468047524327

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
153.8706

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033937
     RDKit          3D
Isoginkgetin
 64 69  0  0  0  0  0  0  0  0999 V2000
   -4.9947    5.8789    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    5.2223   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    3.8274   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    3.2347   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.8668   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.0341   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.4272   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.2897    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -2.6531    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -3.4740    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -3.1341   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.4839   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -5.3573    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -4.9252   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -4.0109   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -4.4357   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.6514   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.6895   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.1487   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.2317   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.3158    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.2234   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.7358    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.5785    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.2944    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.7414    3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808    2.6560    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    1.2657    4.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.3536    4.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -0.0950    5.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -0.0937    3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    0.3706    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.0620    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.1193   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.3994   -3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.3043   -2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.8416   -3.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -1.4744   -4.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.2221   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.9318   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    1.6208    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    3.0131    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    6.9473   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    5.7156    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528    5.4042   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.8753   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    1.3926   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -0.9316    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -6.3563    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -5.9708   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.3905   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.4319    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.5724   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    3.0036    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.6424    5.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.8892    6.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.8123    3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.8268   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -0.0958   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.3779   -5.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.0554   -5.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -1.6035   -5.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0458    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    3.4735    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 17 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 18  1  0
 33 21  1  0
 32 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
 35 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  1  0
 41 63  1  0
 42 64  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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3    6   15                                                       
CONECT    4    7   15                                                       
CONECT    5    8   16                                                       
CONECT    6    3   18                                                       
CONECT    7    4   18                                                       
CONECT    8    5   25                                                       
CONECT    9   16   19                                                       
CONECT   10   17   20                                                       
CONECT   11   17   28                                                       
CONECT   12   21   22                                                       
CONECT   13   23   27                                                       
CONECT   14   24   26                                                       
CONECT   15    3    4   26                                                  
CONECT   16    5    9   27                                                  
CONECT   17   10   11   33                                                  
CONECT   18    6    7   39                                                  
CONECT   19    9   25   29                                                  
CONECT   20   10   30   34                                                  
CONECT   21   12   29   35                                                  
CONECT   22   12   31   36                                                  
CONECT   23   13   30   37                                                  
CONECT   24   14   31   38                                                  
CONECT   25    8   19   40                                                  
CONECT   26   14   15   42                                                  
CONECT   27   13   16   41                                                  
CONECT   28   11   30   41                                                  
CONECT   29   19   21   32                                                  
CONECT   30   20   23   28                                                  
CONECT   31   22   24   32                                                  
CONECT   32   29   31   42                                                  
CONECT   33   17                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39    1   18                                                       
CONECT   40    2   25                                                       
CONECT   41   27   28                                                       
CONECT   42   26   32                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0033937
HETATM    1  C1  UNL     1      -4.995   5.879   0.201  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.803   5.222  -0.180  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.710   3.827  -0.158  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.527   3.235  -0.539  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.382   1.867  -0.535  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.414   1.034  -0.151  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.245  -0.427  -0.153  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.245  -1.290   0.221  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.067  -2.653   0.212  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.954  -3.474   0.546  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.828  -3.134  -0.192  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.569  -4.484  -0.229  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.580  -5.357   0.150  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.331  -4.925  -0.634  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.382  -4.011  -0.993  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.873  -4.436  -1.405  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.596  -2.651  -0.972  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.426  -1.689  -1.358  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.330  -1.149  -0.470  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.293  -0.232  -0.884  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.232   0.316   0.096  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.215   1.223  -0.217  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.098   1.736   0.713  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.999   2.578   0.383  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.961   1.294   2.012  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.784   1.741   3.001  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.781   2.656   2.708  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.599   1.266   4.275  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.612   0.354   4.594  1.00  0.00           C  
HETATM   30  O7  UNL     1       4.468  -0.095   5.898  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.783  -0.094   3.585  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.950   0.371   2.294  1.00  0.00           C  
HETATM   33  O8  UNL     1       3.154  -0.062   1.341  1.00  0.00           O  
HETATM   34  C26 UNL     1       2.312   0.119  -2.216  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.424  -0.399  -3.140  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.490  -1.304  -2.677  1.00  0.00           C  
HETATM   37  O9  UNL     1      -0.413  -1.842  -3.575  1.00  0.00           O  
HETATM   38  C29 UNL     1      -0.388  -1.474  -4.952  1.00  0.00           C  
HETATM   39  C30 UNL     1      -1.863  -2.222  -0.556  1.00  0.00           C  
HETATM   40  O10 UNL     1      -2.090  -0.932  -0.528  1.00  0.00           O  
HETATM   41  C31 UNL     1      -4.587   1.621   0.226  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.747   3.013   0.227  1.00  0.00           C  
HETATM   43  H1  UNL     1      -4.886   6.947  -0.046  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.205   5.716   1.279  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.853   5.404  -0.344  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.699   3.875  -0.846  1.00  0.00           H  
HETATM   47  H5  UNL     1      -1.459   1.393  -0.832  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.210  -0.932   0.537  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.409  -6.356   0.129  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.093  -5.971  -0.676  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.157  -5.391  -1.465  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.303  -1.432   0.566  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.327   1.572  -1.231  1.00  0.00           H  
HETATM   54  H12 UNL     1       7.405   3.004   3.425  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.275   1.642   5.049  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.923  -0.889   6.281  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.006  -0.812   3.836  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.038   0.827  -2.592  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.474  -0.096  -4.179  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.599  -0.378  -5.056  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.103  -2.055  -5.544  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.655  -1.603  -5.328  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.445   1.046   0.541  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.673   3.474   0.525  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8    8   40
CONECT    8    9   48
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   39   39
CONECT   18   19   19   36
CONECT   19   20   52
CONECT   20   21   34   34
CONECT   21   22   22   33
CONECT   22   23   53
CONECT   23   24   24   25
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   54
CONECT   28   29   29   55
CONECT   29   30   31
CONECT   30   56
CONECT   31   32   32   57
CONECT   32   33
CONECT   34   35   58
CONECT   35   36   36   59
CONECT   36   37
CONECT   37   38
CONECT   38   60   61   62
CONECT   39   40
CONECT   41   42   42   63
CONECT   42   64
END

HMDB0033937
     RDKit          3D
Isoginkgetin
 64 69  0  0  0  0  0  0  0  0999 V2000
   -4.9947    5.8789    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    5.2223   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    3.8274   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    3.2347   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.8668   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.0341   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.4272   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.2897    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -2.6531    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -3.4740    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -3.1341   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.4839   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -5.3573    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -4.9252   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -4.0109   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -4.4357   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.6514   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.6895   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.1487   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.2317   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.3158    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.2234   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.7358    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.5785    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.2944    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    1.7414    3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808    2.6560    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    1.2657    4.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.3536    4.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -0.0950    5.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -0.0937    3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    0.3706    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.0620    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.1193   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.3994   -3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.3043   -2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.8416   -3.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -1.4744   -4.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.2221   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.9318   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    1.6208    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    3.0131    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    6.9473   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    5.7156    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528    5.4042   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.8753   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    1.3926   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -0.9316    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -6.3563    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -5.9708   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -5.3905   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.4319    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.5724   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    3.0036    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.6424    5.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.8892    6.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -0.8123    3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.8268   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -0.0958   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.3779   -5.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.0554   -5.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -1.6035   -5.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0458    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    3.4735    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 17 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 18  1  0
 33 21  1  0
 32 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
 35 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  1  0
 41 63  1  0
 42 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',4'''-dimethylamentoflavone	ChEBI
Iso-ginkgetin	ChEBI
Sciadopitysin	HMDB

Chemical Formula

C₃₂H₂₂O₁₀

Average Molecular Weight

566.5111

Monoisotopic Molecular Weight

566.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

548-19-6

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3

InChI Key

HUOOMAOYXQFIDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:79087 )
biflavonoid (CHEBI:79087 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033937)
Cell membrane (HMDB: HMDB0033937)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033937)

Source

Exogenous

Exogenous (HMDB: HMDB0033937)

Food

Food (HMDB: HMDB0033937)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033937)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033937)

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0033937)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 °C	Not Available
Boiling Point	843.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0024 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.240 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.97	ALOGPS
logP	5.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.13	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	153.87 m³·mol⁻¹	ChemAxon
Polarizability	57.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.649	31661259
DarkChem	[M-H]-	230.127	31661259
DeepCCS	[M+H]+	221.828	30932474
DeepCCS	[M-H]-	220.003	30932474
DeepCCS	[M-2H]-	253.245	30932474
DeepCCS	[M+Na]+	227.474	30932474
AllCCS	[M+H]+	240.3	32859911
AllCCS	[M+H-H2O]+	238.3	32859911
AllCCS	[M+NH4]+	242.1	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.92 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3096 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3646.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	275.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	730.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	824.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	841.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1371.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	698.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2109.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	336.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	141.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	77.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoginkgetin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	7778.1	Standard polar	33892256
Isoginkgetin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5118.2	Standard non polar	33892256
Isoginkgetin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5782.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoginkgetin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5824.8	Semi standard non polar	33892256
Isoginkgetin,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5862.2	Semi standard non polar	33892256
Isoginkgetin,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5792.9	Semi standard non polar	33892256
Isoginkgetin,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5874.2	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5689.9	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5608.9	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5670.6	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5653.7	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5711.2	Semi standard non polar	33892256
Isoginkgetin,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5630.9	Semi standard non polar	33892256
Isoginkgetin,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	5420.5	Semi standard non polar	33892256
Isoginkgetin,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5468.3	Semi standard non polar	33892256
Isoginkgetin,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5406.7	Semi standard non polar	33892256
Isoginkgetin,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5423.1	Semi standard non polar	33892256
Isoginkgetin,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	5312.3	Semi standard non polar	33892256
Isoginkgetin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6051.1	Semi standard non polar	33892256
Isoginkgetin,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6078.1	Semi standard non polar	33892256
Isoginkgetin,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6021.8	Semi standard non polar	33892256
Isoginkgetin,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	6076.5	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6115.1	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6068.5	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	6124.5	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4OC)=C3O2)C=C1	6085.2	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	6139.8	Semi standard non polar	33892256
Isoginkgetin,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4OC)=C3O2)C=C1	6076.7	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 - Isoginkgetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-007a-0200290000-32b6db912abb729dbda9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2400159000-8a8f6e987292afbdf76c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS ("Isoginkgetin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoginkgetin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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 - Isoginkgetin 10V, Positive-QTOF	splash10-014i-0000090000-263fd9f80a457d57804c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 20V, Positive-QTOF	splash10-014i-0000090000-d92293f6be43c3a1d5c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 40V, Positive-QTOF	splash10-0pb9-1516290000-8c6720a537cd3bdaf96d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 10V, Negative-QTOF	splash10-014i-0000090000-b434b669cdded61ff16f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 20V, Negative-QTOF	splash10-014i-0000090000-69457b1315ea4a28355c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 40V, Negative-QTOF	splash10-0159-1321290000-b9e711fb5524c7df972b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 10V, Negative-QTOF	splash10-014i-0000090000-27c5685463e1a5e6807b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 20V, Negative-QTOF	splash10-014i-0000090000-7931a8feec3a6039de9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 40V, Negative-QTOF	splash10-00y1-2604790000-1def112e18464a69bc9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 10V, Positive-QTOF	splash10-014i-0000090000-1d72e8a1dd5cdc6280a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 20V, Positive-QTOF	splash10-014i-0000090000-b11c4e85475f5cc96fc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoginkgetin 40V, Positive-QTOF	splash10-0gbi-0100590000-aeab6e74da31eab54290	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012143

KNApSAcK ID

C00006494

Chemspider ID

4477111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318569

PDB ID

Not Available

ChEBI ID

79087

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

O'Brien K, Matlin AJ, Lowell AM, Moore MJ: The biflavonoid isoginkgetin is a general inhibitor of Pre-mRNA splicing. J Biol Chem. 2008 Nov 28;283(48):33147-54. doi: 10.1074/jbc.M805556200. Epub 2008 Sep 30. [PubMed:18826947 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isoginkgetin (HMDB0033937)

MOL for HMDB0033937 (Isoginkgetin)

3D MOL for HMDB0033937 (Isoginkgetin)

3D SDF for HMDB0033937 (Isoginkgetin)

3D-SDF for HMDB0033937 (Isoginkgetin)

PDB for HMDB0033937 (Isoginkgetin)

3D PDB for HMDB0033937 (Isoginkgetin)

SMILES for HMDB0033937 (Isoginkgetin)

INCHI for HMDB0033937 (Isoginkgetin)

Structure for HMDB0033937 (Isoginkgetin)

3D Structure for HMDB0033937 (Isoginkgetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra