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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:56 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039343

Secondary Accession Numbers

HMDB39343

Metabolite Identification

Common Name

1,3,4,5-Tetra-O-galloylquinic acid

Description

1,3,4,5-Tetra-O-galloylquinic acid belongs to the class of organic compounds known as o-galloylquinic acids and derivatives. O-galloylquinic acids and derivatives are compounds containing a galloic acid moiety, linked to one hydroxyl group of a quinic acid moiety. Based on a literature review very few articles have been published on 1,3,4,5-Tetra-O-galloylquinic acid.

Structure

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


  Mrv0541 05061311022D          

 57 61  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    3.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    5.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  2  0  0  0  0
 19  5  1  0  0  0  0
 20  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 35  9  1  0  0  0  0
 35 10  1  0  0  0  0
 35 34  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
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 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
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 48 30  2  0  0  0  0
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 56 29  1  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 57 35  1  0  0  0  0
M  END

HMDB0039343
     RDKit          3D
1,3,4,5-Tetra-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.0224    4.2131    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.8721    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1343   -2.7000    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57 85  1  0
M  END


  Mrv0541 05061311022D          

 57 61  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039343

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)

> <INCHI_KEY>
JQVXKQDWMIXILH-UHFFFAOYSA-N

> <FORMULA>
C35H28O22

> <MOLECULAR_WEIGHT>
800.5836

> <EXACT_MASS>
800.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41422112384042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.643125701999999

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.533645747240514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.314227847465705

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940114763739

> <JCHEM_POLAR_SURFACE_AREA>
385.26000000000005

> <JCHEM_REFRACTIVITY>
182.76400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039343
     RDKit          3D
1,3,4,5-Tetra-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.0224    4.2131    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1820    2.5369   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4845    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.0727    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -0.1946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -0.8576    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3847   -2.5923    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.7000    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -2.1998    3.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.7710    4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
 33 35  2  0
 23 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 36  4  1  0
 48 40  1  0
 57 49  1  0
 18 10  1  0
 35 27  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 28 70  1  0
 30 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 41 76  1  0
 43 77  1  0
 45 78  1  0
 47 79  1  0
 48 80  1  0
 50 81  1  0
 52 82  1  0
 54 83  1  0
 56 84  1  0
 57 85  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.448   5.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   6.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.909   5.512   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.264   6.764   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.002   8.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.541   8.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   3.850   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  C   UNK     0      -0.093   4.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.803   6.710   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.279   9.537   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.357   9.430   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.446   4.260   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.355   0.288   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.262   2.953   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.816   2.846   0.000  0.00  0.00           O+0
CONECT    1   11   15                                                       
CONECT    2   11   16                                                       
CONECT    3   12   17                                                       
CONECT    4   12   18                                                       
CONECT    5   13   19                                                       
CONECT    6   13   20                                                       
CONECT    7   14   21                                                       
CONECT    8   14   22                                                       
CONECT    9   23   35                                                       
CONECT   10   24   35                                                       
CONECT   11    1    2   30                                                  
CONECT   12    3    4   31                                                  
CONECT   13    5    6   32                                                  
CONECT   14    7    8   33                                                  
CONECT   15    1   25   36                                                  
CONECT   16    2   25   37                                                  
CONECT   17    3   26   38                                                  
CONECT   18    4   26   39                                                  
CONECT   19    5   27   40                                                  
CONECT   20    6   27   41                                                  
CONECT   21    7   28   42                                                  
CONECT   22    8   28   43                                                  
CONECT   23    9   29   54                                                  
CONECT   24   10   29   55                                                  
CONECT   25   15   16   44                                                  
CONECT   26   17   18   45                                                  
CONECT   27   19   20   46                                                  
CONECT   28   21   22   47                                                  
CONECT   29   23   24   56                                                  
CONECT   30   11   48   54                                                  
CONECT   31   12   49   55                                                  
CONECT   32   13   50   56                                                  
CONECT   33   14   51   57                                                  
CONECT   34   35   52   53                                                  
CONECT   35    9   10   34   57                                             
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   34                                                            
CONECT   54   23   30                                                       
CONECT   55   24   31                                                       
CONECT   56   29   32                                                       
CONECT   57   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0039343
HETATM    1  O1  UNL     1       0.022   4.213   1.393  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.114   3.872   0.229  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.182   2.537  -0.106  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.121   1.484   0.886  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.539   1.073   1.131  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.064  -0.195   0.589  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.772  -0.858   1.637  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.429  -2.059   1.512  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.385  -2.592   0.364  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.134  -2.700   2.594  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.136  -2.200   3.874  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.802  -2.771   4.929  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.745  -2.200   6.178  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.528  -3.941   4.667  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.184  -4.473   5.788  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.559  -4.468   3.432  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.292  -5.631   3.188  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.856  -3.841   2.397  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.070   0.162  -0.507  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.680   0.745  -1.539  1.00  0.00           O  
HETATM   21  O9  UNL     1       4.380  -0.167  -0.341  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.107  -1.126  -0.093  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.021  -0.351  -0.652  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.797  -0.930  -1.657  1.00  0.00           O  
HETATM   25  C15 UNL     1      -1.012  -0.336  -2.879  1.00  0.00           C  
HETATM   26  O11 UNL     1      -0.430   0.841  -2.939  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.701  -0.696  -4.053  1.00  0.00           C  
HETATM   28  C17 UNL     1      -1.902   0.258  -5.051  1.00  0.00           C  
HETATM   29  C18 UNL     1      -2.458  -0.033  -6.263  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.597   1.007  -7.199  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.854  -1.285  -6.562  1.00  0.00           C  
HETATM   32  O13 UNL     1      -3.421  -1.595  -7.796  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.679  -2.270  -5.597  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.100  -3.532  -5.954  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.107  -1.962  -4.359  1.00  0.00           C  
HETATM   36  C22 UNL     1      -0.788   0.391   0.440  1.00  0.00           C  
HETATM   37  O15 UNL     1      -1.486  -0.328   1.347  1.00  0.00           O  
HETATM   38  C23 UNL     1      -2.850  -0.352   1.538  1.00  0.00           C  
HETATM   39  O16 UNL     1      -3.458   0.402   0.737  1.00  0.00           O  
HETATM   40  C24 UNL     1      -3.583  -1.097   2.507  1.00  0.00           C  
HETATM   41  C25 UNL     1      -4.936  -0.970   2.709  1.00  0.00           C  
HETATM   42  C26 UNL     1      -5.634  -1.685   3.669  1.00  0.00           C  
HETATM   43  O17 UNL     1      -6.998  -1.518   3.840  1.00  0.00           O  
HETATM   44  C27 UNL     1      -4.964  -2.575   4.471  1.00  0.00           C  
HETATM   45  O18 UNL     1      -5.641  -3.316   5.459  1.00  0.00           O  
HETATM   46  C28 UNL     1      -3.601  -2.736   4.299  1.00  0.00           C  
HETATM   47  O19 UNL     1      -2.940  -3.647   5.125  1.00  0.00           O  
HETATM   48  C29 UNL     1      -2.937  -2.008   3.336  1.00  0.00           C  
HETATM   49  C30 UNL     1       0.154   4.874  -0.851  1.00  0.00           C  
HETATM   50  C31 UNL     1       0.209   6.226  -0.631  1.00  0.00           C  
HETATM   51  C32 UNL     1       0.173   7.117  -1.721  1.00  0.00           C  
HETATM   52  O20 UNL     1       0.232   8.468  -1.437  1.00  0.00           O  
HETATM   53  C33 UNL     1       0.085   6.649  -3.000  1.00  0.00           C  
HETATM   54  O21 UNL     1       0.045   7.510  -4.113  1.00  0.00           O  
HETATM   55  C34 UNL     1       0.030   5.289  -3.236  1.00  0.00           C  
HETATM   56  O22 UNL     1      -0.062   4.803  -4.514  1.00  0.00           O  
HETATM   57  C35 UNL     1       0.067   4.425  -2.153  1.00  0.00           C  
HETATM   58  H1  UNL     1      -0.160   2.033   1.802  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.687   1.034   2.271  1.00  0.00           H  
HETATM   60  H3  UNL     1       2.250   1.919   0.868  1.00  0.00           H  
HETATM   61  H4  UNL     1       3.571  -1.278   4.077  1.00  0.00           H  
HETATM   62  H5  UNL     1       5.159  -2.486   7.021  1.00  0.00           H  
HETATM   63  H6  UNL     1       6.720  -5.306   5.690  1.00  0.00           H  
HETATM   64  H7  UNL     1       6.345  -6.007   2.246  1.00  0.00           H  
HETATM   65  H8  UNL     1       4.925  -4.326   1.425  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.065  -0.209  -1.087  1.00  0.00           H  
HETATM   67  H10 UNL     1       1.578  -1.675  -0.962  1.00  0.00           H  
HETATM   68  H11 UNL     1       0.789  -1.960   0.579  1.00  0.00           H  
HETATM   69  H12 UNL     1       0.479   0.552  -1.180  1.00  0.00           H  
HETATM   70  H13 UNL     1      -1.612   1.293  -4.865  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.467   1.940  -7.006  1.00  0.00           H  
HETATM   72  H15 UNL     1      -3.542  -0.890  -8.506  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.095  -4.366  -5.456  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.996  -2.795  -3.647  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.590   0.960  -0.149  1.00  0.00           H  
HETATM   76  H19 UNL     1      -5.440  -0.254   2.049  1.00  0.00           H  
HETATM   77  H20 UNL     1      -7.479  -0.859   3.243  1.00  0.00           H  
HETATM   78  H21 UNL     1      -5.106  -3.976   6.041  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.930  -3.732   4.959  1.00  0.00           H  
HETATM   80  H23 UNL     1      -1.881  -2.148   3.218  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.278   6.581   0.383  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.292   8.850  -0.508  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.100   8.492  -3.924  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.106   5.349  -5.338  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.029   3.363  -2.303  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4
CONECT    4    5   36   58
CONECT    5    6   59   60
CONECT    6    7   19   22
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   61
CONECT   12   13   14   14
CONECT   13   62
CONECT   14   15   16
CONECT   15   63
CONECT   16   17   18   18
CONECT   17   64
CONECT   18   65
CONECT   19   20   20   21
CONECT   21   66
CONECT   22   23   67   68
CONECT   23   24   36   69
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   35
CONECT   28   29   70
CONECT   29   30   31   31
CONECT   30   71
CONECT   31   32   33
CONECT   32   72
CONECT   33   34   35   35
CONECT   34   73
CONECT   35   74
CONECT   36   37   75
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41   48
CONECT   41   42   76
CONECT   42   43   44   44
CONECT   43   77
CONECT   44   45   46
CONECT   45   78
CONECT   46   47   48   48
CONECT   47   79
CONECT   48   80
CONECT   49   50   50   57
CONECT   50   51   81
CONECT   51   52   53   53
CONECT   52   82
CONECT   53   54   55
CONECT   54   83
CONECT   55   56   57   57
CONECT   56   84
CONECT   57   85
END

HMDB0039343
     RDKit          3D
1,3,4,5-Tetra-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.0224    4.2131    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.8721    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.5369   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4845    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.0727    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -0.1946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -0.8576    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -2.0590    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -2.5923    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.7000    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -2.1998    3.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.7710    4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -2.2001    6.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -3.9411    4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -4.4727    5.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.4684    3.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -5.6306    3.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -3.8412    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    0.1619   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.7452   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.1672   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.1263   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3511   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.9298   -1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3364   -2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.8415   -2.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.6963   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.2581   -5.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -0.0328   -6.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.0074   -7.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.2850   -6.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.5950   -7.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.2704   -5.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -3.5316   -5.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.9615   -4.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.3910    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.3283    1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.3518    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    0.4018    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -1.0971    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -0.9702    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343   -1.6845    3.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9984   -1.5184    3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -2.5752    4.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -3.3163    5.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.7355    4.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.6468    5.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.0077    3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    4.8740   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    6.2261   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    7.1167   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    8.4681   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    6.6485   -3.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    7.5096   -4.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    5.2889   -3.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    4.8029   -4.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    4.4251   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    2.0326    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.0344    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.9190    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -1.2783    4.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.4861    7.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -5.3064    5.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -6.0068    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -4.3261    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -0.2094   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.6752   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -1.9603    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.5518   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    1.2932   -4.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    1.9395   -7.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.8904   -8.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -4.3662   -5.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -2.7947   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.9595   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404   -0.2536    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -0.8587    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -3.9756    6.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -3.7316    4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.1483    3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    6.5814    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    8.8497   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    8.4924   -3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    5.3488   -5.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    3.3631   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,4,5-Tetra-O-galloylquinate	Generator
1,3,4,5-TetragGQA	HMDB
1,3,4,5-Tetragqa	HMDB, MeSH
1,3,4,5-Tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate	Generator
1,3,4,5-Tetra-O-galloylquinic acid	MeSH

Chemical Formula

C₃₅H₂₈O₂₂

Average Molecular Weight

800.5836

Monoisotopic Molecular Weight

800.10722258

IUPAC Name

1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

Traditional Name

1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

CAS Registry Number

123166-70-1

SMILES

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

InChI Identifier

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)

InChI Key

JQVXKQDWMIXILH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-galloylquinic acids and derivatives. O-galloylquinic acids and derivatives are compounds containing a galloic acid moiety, linked to one hydroxyl group of a quinic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

O-galloylquinic acids and derivatives

Alternative Parents

Substituents

1-o-galloylquinic-acid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039343)

Cellular substructure

Membrane (HMDB: HMDB0039343)

Source

Exogenous

Food

Food (HMDB: HMDB0039343)

Not Available

Nutrient (HMDB: HMDB0039343)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	385.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.76 m³·mol⁻¹	ChemAxon
Polarizability	73.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.664	30932474
DeepCCS	[M-H]-	252.533	30932474
DeepCCS	[M-2H]-	286.27	30932474
DeepCCS	[M+Na]+	260.662	30932474
AllCCS	[M+H]+	254.1	32859911
AllCCS	[M+H-H2O]+	254.0	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.1	32859911
AllCCS	[M-H]-	253.6	32859911
AllCCS	[M+Na-2H]-	256.1	32859911
AllCCS	[M+HCOO]-	258.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,4,5-Tetra-O-galloylquinic acid	OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	9242.2	Standard polar	33892256
1,3,4,5-Tetra-O-galloylquinic acid	OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5777.9	Standard non polar	33892256
1,3,4,5-Tetra-O-galloylquinic acid	OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	7257.1	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 - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	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 - 1,3,4,5-Tetra-O-galloylquinic acid 10V, Positive-QTOF	splash10-0ue9-0400109250-253e2c0f897764625603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 20V, Positive-QTOF	splash10-0ue9-0700229510-a0c4c6d8c8f5d56a876f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 40V, Positive-QTOF	splash10-0ugi-1800419200-38bc286f6ee7c1750bb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 10V, Negative-QTOF	splash10-0002-0200003900-c8c64c3d89ee034b4dcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 20V, Negative-QTOF	splash10-05ra-0800268900-8d5bc28750535d59878d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 40V, Negative-QTOF	splash10-0gb9-0900004000-e7f5f9fcc36abdb5e37f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 10V, Positive-QTOF	splash10-0w30-0900506110-dc8b8837b42049375cf9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 20V, Positive-QTOF	splash10-0udi-0900304420-6a38dfdd06117b6ee982	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 40V, Positive-QTOF	splash10-0ufr-1900100300-e86249c62c5610f1d591	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 10V, Negative-QTOF	splash10-0002-0000002900-8db02286b327d2b60e82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 20V, Negative-QTOF	splash10-02di-0900726300-a7fa297414f9c277b097	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,4,5-Tetra-O-galloylquinic acid 40V, Negative-QTOF	splash10-014l-0801012900-208f56ba2e440d55dd04	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

FDB018898

KNApSAcK ID

Not Available

Chemspider ID

437452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,3,4,5-Tetra-O-galloylquinic acid (HMDB0039343)

MOL for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

3D MOL for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

3D SDF for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

3D-SDF for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

PDB for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

3D PDB for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

SMILES for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

INCHI for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

Structure for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

3D Structure for HMDB0039343 (1,3,4,5-Tetra-O-galloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra