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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:31:24 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033762

Secondary Accession Numbers

HMDB33762

Metabolite Identification

Common Name

Ginkgetin

Description

Ginkgetin 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, ginkgetin is considered to be a flavonoid. Ginkgetin has been detected, but not quantified in, fats and oils and ginkgo nuts (Ginkgo biloba). This could make ginkgetin a potential biomarker for the consumption of these foods. Ginkgetin 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 Ginkgetin.

Structure

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


  Mrv0541 05061307202D          

 42 47  0  0  0  0            999 V2000
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M  END

HMDB0033762
     RDKit          3D
Ginkgetin
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M  END


  Mrv0541 05061307202D          

 42 47  0  0  0  0            999 V2000
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 18 11  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>
HMDB0033762

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
AIFCFBUSLAEIBR-UHFFFAOYSA-N

> <FORMULA>
C32H22O10

> <MOLECULAR_WEIGHT>
566.5111

> <EXACT_MASS>
566.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.787594467693694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.379145925333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.293695666086094

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.280961744481483

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558766652095681

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
153.8706

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ginkgetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033762
     RDKit          3D
Ginkgetin
 64 69  0  0  0  0  0  0  0  0999 V2000
    8.2039   -3.4384    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -2.5663    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -2.3243    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -2.9421    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.6952   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.2855   -2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.8211   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.5574   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -2.1011   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.6747   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0765   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.8511    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.4173    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    2.2942    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    2.6475    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.5465    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    4.0720    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    2.1067   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    2.4893   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    3.5900   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    4.3366   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    3.9782   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    3.2380   -3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    3.6725   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.1383   -2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    1.4212   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    1.7056   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.3041   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -0.0181   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -1.1710   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -1.4946    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.5886    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.3594    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -4.4628    2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.0513    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -1.9411   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.7050   -0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7466   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    1.2240   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.3710    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -1.1920    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -1.4656    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -4.3569    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -3.7514    3.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -2.9022    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.6063    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -3.9133   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.4702   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.1501    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    2.7323    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    4.7095    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    3.2606    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    4.7301    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    5.1321   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.8384   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    3.4484   -4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -0.2297   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.8627    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -2.8496    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -4.3607    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001   -3.6621    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -1.7546   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.7990   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.9673    2.5976 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 18 39  2  0
 11 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41  7  1  0
 39 12  1  0
 38 19  1  0
 38 25  2  0
 36 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 28 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 39 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      -2.667 -12.320   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.010   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      13.337  -3.080   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      -1.334 -11.550   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   17                                                       
CONECT    7    4   17                                                       
CONECT    8    5   25                                                       
CONECT    9   16   19                                                       
CONECT   10   18   20                                                       
CONECT   11   18   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    6    7   33                                                  
CONECT   18   10   11   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    HMDB0033762
HETATM    1  C1  UNL     1       8.204  -3.438   2.488  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.097  -2.566   2.596  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.249  -2.324   1.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.486  -2.942   0.304  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.643  -2.695  -0.757  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.822  -3.286  -2.006  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.558  -1.821  -0.599  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.701  -1.557  -1.644  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.892  -2.101  -2.742  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.639  -0.675  -1.416  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.435  -0.077  -0.198  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.344   0.851   0.096  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.204   1.417   1.357  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.192   2.294   1.675  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.740   2.648   0.723  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.773   3.546   1.058  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.835   4.072   2.369  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.633   2.107  -0.538  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.620   2.489  -1.522  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.375   3.590  -2.309  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.181   4.337  -2.163  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.286   3.978  -3.248  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.480   3.238  -3.399  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.353   3.672  -4.353  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.715   2.138  -2.606  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.879   1.421  -2.759  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.775   1.706  -3.597  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.096   0.304  -1.938  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.137  -0.018  -1.025  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.333  -1.171  -0.159  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.358  -1.495   0.765  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.522  -2.589   1.600  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.644  -3.359   1.522  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.839  -4.463   2.345  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.623  -3.051   0.608  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.446  -1.941  -0.232  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.034   0.705  -0.919  1.00  0.00           O  
HETATM   38  C29 UNL     1      -2.775   1.747  -1.646  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.399   1.224  -0.830  1.00  0.00           C  
HETATM   40  O10 UNL     1       3.291  -0.371   0.762  1.00  0.00           O  
HETATM   41  C31 UNL     1       4.305  -1.192   0.602  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.172  -1.466   1.642  1.00  0.00           C  
HETATM   43  H1  UNL     1       7.998  -4.357   1.939  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.460  -3.751   3.539  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.121  -2.902   2.131  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.305  -3.606   0.173  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.610  -3.913  -2.103  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.976  -0.470  -2.224  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.923   1.150   2.107  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.094   2.732   2.672  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.728   4.709   2.469  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.817   3.261   3.148  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.956   4.730   2.541  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.014   5.132  -2.720  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.114   4.838  -3.877  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.197   3.448  -4.719  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.032  -0.230  -2.097  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.475  -0.863   0.804  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.766  -2.850   2.326  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.302  -4.361   3.238  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.500  -3.662   0.554  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.243  -1.755  -0.921  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.475   0.799  -1.837  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.973  -0.967   2.598  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    7    7
CONECT    6   47
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   11   48
CONECT   11   12   40
CONECT   12   13   13   39
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   18
CONECT   16   17
CONECT   17   51   52   53
CONECT   18   19   39   39
CONECT   19   20   20   38
CONECT   20   21   22
CONECT   21   54
CONECT   22   23   23   55
CONECT   23   24   25
CONECT   24   56
CONECT   25   26   38   38
CONECT   26   27   27   28
CONECT   28   29   29   57
CONECT   29   30   37
CONECT   30   31   31   36
CONECT   31   32   58
CONECT   32   33   33   59
CONECT   33   34   35
CONECT   34   60
CONECT   35   36   36   61
CONECT   36   62
CONECT   37   38
CONECT   39   63
CONECT   40   41
CONECT   41   42   42
CONECT   42   64
END

HMDB0033762
     RDKit          3D
Ginkgetin
 64 69  0  0  0  0  0  0  0  0999 V2000
    8.2039   -3.4384    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -2.5663    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -2.3243    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -2.9421    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.6952   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.2855   -2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.8211   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.5574   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -2.1011   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.6747   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0765   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.8511    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.4173    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    2.2942    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    2.6475    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.5465    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    4.0720    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    2.1067   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    2.4893   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    3.5900   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    4.3366   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    3.9782   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    3.2380   -3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    3.6725   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.1383   -2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    1.4212   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    1.7056   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.3041   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -0.0181   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -1.1710   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -1.4946    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.5886    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.3594    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -4.4628    2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.0513    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -1.9411   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.7050   -0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7466   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    1.2240   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.3710    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -1.1920    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -1.4656    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -4.3569    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -3.7514    3.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -2.9022    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.6063    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -3.9133   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.4702   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.1501    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    2.7323    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    4.7095    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    3.2606    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    4.7301    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    5.1321   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.8384   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    3.4484   -4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -0.2297   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.8627    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -2.8496    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -4.3607    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001   -3.6621    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -1.7546   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.7990   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.9673    2.5976 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 18 39  2  0
 11 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41  7  1  0
 39 12  1  0
 38 19  1  0
 38 25  2  0
 36 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 28 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 39 63  1  0
 42 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4''',5,5'',7''-tetrahydroxy-4',7-dimethoxy-(3'->8'')-biflavone	ChEBI
5,7-Dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Amentoflavone 7,4'-dimethyl ether	ChEBI
7,4'-Dimethylamentoflavone	HMDB
Ginkgetin 7''-O-beta-D-glucopyranoside	HMDB

Chemical Formula

C₃₂H₂₂O₁₀

Average Molecular Weight

566.5111

Monoisotopic Molecular Weight

566.121296924

IUPAC Name

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

Traditional Name

ginkgetin

CAS Registry Number

481-46-9

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ring assembly (CHEBI:5353 )
biflavonoid (CHEBI:5353 )
hydroxyflavone (CHEBI:5353 )
methoxyflavone (CHEBI:5353 )
Biflavonoids and polyflavonoids (C10048 )
Biflavonoids and polyflavonoids (LMPK12040003 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033762)

Cellular substructure

Membrane (HMDB: HMDB0033762)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033762)

Source

Exogenous

Food

Food (HMDB: HMDB0033762)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033762)

Not Available

Nutrient (HMDB: HMDB0033762)

Industrial application

Pharmaceutical industry

Analgesic (HMDB: HMDB0033762)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	350 °C	Not Available
Boiling Point	863.70 °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	4.450 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	4.96	ALOGPS
logP	5.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.28	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	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	57.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.859	30932474
DeepCCS	[M-H]-	222.035	30932474
DeepCCS	[M-2H]-	255.277	30932474
DeepCCS	[M+Na]+	229.465	30932474
AllCCS	[M+H]+	240.1	32859911
AllCCS	[M+H-H2O]+	238.1	32859911
AllCCS	[M+NH4]+	241.9	32859911
AllCCS	[M+Na]+	242.4	32859911
AllCCS	[M-H]-	219.8	32859911
AllCCS	[M+Na-2H]-	221.0	32859911
AllCCS	[M+HCOO]-	222.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginkgetin	COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	7715.8	Standard polar	33892256
Ginkgetin	COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	5013.1	Standard non polar	33892256
Ginkgetin	COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	5799.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginkgetin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5784.1	Semi standard non polar	33892256
Ginkgetin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5807.8	Semi standard non polar	33892256
Ginkgetin,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5859.7	Semi standard non polar	33892256
Ginkgetin,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5853.8	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5664.8	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5610.5	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5621.6	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5700.6	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5660.2	Semi standard non polar	33892256
Ginkgetin,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5706.4	Semi standard non polar	33892256
Ginkgetin,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5436.3	Semi standard non polar	33892256
Ginkgetin,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5407.1	Semi standard non polar	33892256
Ginkgetin,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5386.0	Semi standard non polar	33892256
Ginkgetin,3TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5449.6	Semi standard non polar	33892256
Ginkgetin,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	5292.3	Semi standard non polar	33892256
Ginkgetin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6006.2	Semi standard non polar	33892256
Ginkgetin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6028.7	Semi standard non polar	33892256
Ginkgetin,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6063.9	Semi standard non polar	33892256
Ginkgetin,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	6046.4	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6076.3	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6055.4	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	6064.5	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6104.0	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	6103.2	Semi standard non polar	33892256
Ginkgetin,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(OC)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC5=O)=C3)OC2=C1	6122.9	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 - Ginkgetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7a-0200290000-db02e1706591d957d58c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2210349000-c006d0410e69b02c2e21	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS ("Ginkgetin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgetin 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 - Ginkgetin 10V, Positive-QTOF	splash10-014i-0000090000-cbd56c1d1f37d04d6c9f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 20V, Positive-QTOF	splash10-014i-0000090000-7401021d1be6a68a7635	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 40V, Positive-QTOF	splash10-0670-2510490000-33cc416140ffda3e6714	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 10V, Negative-QTOF	splash10-014i-0000090000-25734ff3d9842b20b376	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 20V, Negative-QTOF	splash10-014i-0000090000-05e7665ff3db079c65d4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 40V, Negative-QTOF	splash10-014i-0421290000-873c0901f8b200097cc7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 10V, Negative-QTOF	splash10-014i-0000090000-27c5685463e1a5e6807b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 20V, Negative-QTOF	splash10-014i-0000090000-e106f486e7a8d27be946	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 40V, Negative-QTOF	splash10-014i-2901770000-c716c831a1bae884bc14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 10V, Positive-QTOF	splash10-014i-0000090000-1d72e8a1dd5cdc6280a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 20V, Positive-QTOF	splash10-014i-0000090000-1d72e8a1dd5cdc6280a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgetin 40V, Positive-QTOF	splash10-0072-0000690000-c17053cbab05d77ae06e	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5271805

PDB ID

Not Available

ChEBI ID

5353

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1535391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kim HK, Son KH, Chang HW, Kang SS, Kim HP: Inhibition of rat adjuvant-induced arthritis by ginkgetin, a biflavone from ginkgo biloba leaves. Planta Med. 1999 Jun;65(5):465-7. [PubMed:10418340 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ginkgetin (HMDB0033762)

MOL for HMDB0033762 (Ginkgetin)

3D MOL for HMDB0033762 (Ginkgetin)

3D SDF for HMDB0033762 (Ginkgetin)

3D-SDF for HMDB0033762 (Ginkgetin)

PDB for HMDB0033762 (Ginkgetin)

3D PDB for HMDB0033762 (Ginkgetin)

SMILES for HMDB0033762 (Ginkgetin)

INCHI for HMDB0033762 (Ginkgetin)

Structure for HMDB0033762 (Ginkgetin)

3D Structure for HMDB0033762 (Ginkgetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra