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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:46:00 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039344

Secondary Accession Numbers

HMDB39344

Metabolite Identification

Common Name

3-Digalloyl-4,5-di-O-galloylquinic acid

Description

3-Digalloyl-4,5-di-O-galloylquinic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 3-Digalloyl-4,5-di-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
    0.7145   -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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    6.4302    4.5375    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
    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
    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    2.8579    2.4750    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
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 13  5  2  0  0  0  0
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 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
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 33 13  1  0  0  0  0
 35  9  1  0  0  0  0
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 56 32  1  0  0  0  0
 29 57  1  6  0  0  0
 57 33  1  0  0  0  0
M  END

HMDB0039344
     RDKit          3D
3-Digalloyl-4,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.8524    1.1721   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    0.2079   -0.7936 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
    0.7145   -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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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
   -0.8245    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  2  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 29 57  1  6  0  0  0
 57 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039344

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1

> <INCHI_KEY>
OFTCZZCLDWTQNJ-ZVLUUUFJSA-N

> <FORMULA>
C35H28O22

> <MOLECULAR_WEIGHT>
800.5836

> <EXACT_MASS>
800.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49450180957268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.412826587666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.639221993955077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.352269086092098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.607375772010525

> <JCHEM_POLAR_SURFACE_AREA>
385.26000000000005

> <JCHEM_REFRACTIVITY>
182.76400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039344
     RDKit          3D
3-Digalloyl-4,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.8524    1.1721   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    0.2079   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.6003   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.3033   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.8153    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.6270    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.5222    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.2877   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.6181   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.3440   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.1314    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.4000    1.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2289    1.1918    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    0.4117    4.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7966    1.2736    4.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0613    4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    0.3524    5.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.9477    3.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.7122    3.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6751    2.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8226    0.4265    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    0.3576    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -0.8001    2.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    1.5299    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    2.7979    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    3.8723    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    5.1728    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999    3.7211    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4097    4.8246    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1260    2.4411    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4783    2.3004    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311    1.3292    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.8160    1.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419   -0.9024    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.9797   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.9548   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -2.0557   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -3.1510   -2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -3.2288   -3.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -4.3265   -4.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -2.1947   -4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -2.2414   -5.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -1.0940   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -0.0331   -3.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.0159   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.7912   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.5063   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.0148   -2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -0.0337   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -1.0864   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808   -1.3337   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464   -2.3833   -2.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650   -0.5232   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935   -0.7852   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    0.5153   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8972    1.3211   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755    0.7839   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -2.0016    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.9170    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.0697    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    1.8197    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    1.9205    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.1491    5.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.8907    3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7787    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.6465    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -1.5811    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    2.9355    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    5.9708    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941    4.6702    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799    1.3904    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    0.3590    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.7591    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -3.9609   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -5.0954   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854   -3.0211   -5.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -0.0426   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -0.1197   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    1.4353   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.7762   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -1.7271   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   -3.0174   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512   -1.5539   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889    2.1175    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    1.6062    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
  8 46  1  0
 46 47  2  0
 47 48  1  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
 47  4  1  0
 57 49  1  0
 33 12  1  0
 45 37  1  0
 32 24  1  0
  6 58  1  0
  7 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 15 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  1
 25 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  1
 38 74  1  0
 40 75  1  0
 42 76  1  0
 44 77  1  0
 45 78  1  0
 46 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       1.334  -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      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   8.470   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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   9.240   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   9.240   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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  10.780   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       8.002   6.160   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       0.000  -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       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   0.000   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       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671   8.470   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       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.671  11.550   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      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002   9.240   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      -2.262   2.953   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      -0.816   2.846   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       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  -0.770   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   32                                                  
CONECT   13    5    6   33                                                  
CONECT   14    7    8   31                                                  
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   56                                                  
CONECT   29   23   24   57                                                  
CONECT   30   11   47   54                                                  
CONECT   31   14   48   55                                                  
CONECT   32   12   49   56                                                  
CONECT   33   13   50   57                                                  
CONECT   34   35   51   52                                                  
CONECT   35    9   10   34   53                                             
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   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   23   30                                                       
CONECT   55   24   31                                                       
CONECT   56   28   32                                                       
CONECT   57   29   33                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0039344
HETATM    1  O1  UNL     1       6.852   1.172  -0.053  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.189   0.208  -0.794  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.209  -0.600  -1.315  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.869  -0.303  -0.989  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.286  -0.815   0.146  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.029  -1.627   0.969  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.985  -0.522   0.454  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.217   0.288  -0.351  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.812   0.618  -0.030  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.152   1.344  -0.780  1.00  0.00           O  
HETATM   11  O5  UNL     1       0.204   0.131   1.103  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.142   0.400   1.488  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.229   1.192   2.732  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.333   0.412   4.011  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.797   1.274   4.995  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.000  -0.061   4.435  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.472   0.352   5.527  1.00  0.00           O  
HETATM   18  O8  UNL     1       0.762  -0.948   3.676  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.356  -0.712   3.897  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.035  -0.675   2.559  1.00  0.00           C  
HETATM   21  O9  UNL     1      -3.823   0.427   2.303  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.171   0.358   2.020  1.00  0.00           C  
HETATM   23  O10 UNL     1      -5.637  -0.800   2.012  1.00  0.00           O  
HETATM   24  C14 UNL     1      -5.991   1.530   1.751  1.00  0.00           C  
HETATM   25  C15 UNL     1      -5.453   2.798   1.756  1.00  0.00           C  
HETATM   26  C16 UNL     1      -6.264   3.872   1.502  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.726   5.173   1.503  1.00  0.00           O  
HETATM   28  C17 UNL     1      -7.600   3.721   1.243  1.00  0.00           C  
HETATM   29  O12 UNL     1      -8.410   4.825   0.987  1.00  0.00           O  
HETATM   30  C18 UNL     1      -8.126   2.441   1.242  1.00  0.00           C  
HETATM   31  O13 UNL     1      -9.478   2.300   0.979  1.00  0.00           O  
HETATM   32  C19 UNL     1      -7.331   1.329   1.496  1.00  0.00           C  
HETATM   33  C20 UNL     1      -1.991  -0.816   1.486  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.742  -0.902   0.259  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.703  -1.980  -0.579  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.971  -2.955  -0.270  1.00  0.00           O  
HETATM   37  C22 UNL     1      -3.476  -2.056  -1.825  1.00  0.00           C  
HETATM   38  C23 UNL     1      -3.414  -3.151  -2.657  1.00  0.00           C  
HETATM   39  C24 UNL     1      -4.144  -3.229  -3.831  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.091  -4.326  -4.678  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.964  -2.195  -4.205  1.00  0.00           C  
HETATM   42  O17 UNL     1      -5.709  -2.241  -5.375  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.034  -1.094  -3.381  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.855  -0.033  -3.732  1.00  0.00           O  
HETATM   45  C27 UNL     1      -4.301  -1.016  -2.200  1.00  0.00           C  
HETATM   46  C28 UNL     1       2.817   0.791  -1.483  1.00  0.00           C  
HETATM   47  C29 UNL     1       4.130   0.506  -1.811  1.00  0.00           C  
HETATM   48  O19 UNL     1       4.747   1.015  -2.961  1.00  0.00           O  
HETATM   49  C30 UNL     1       8.619  -0.034  -1.085  1.00  0.00           C  
HETATM   50  C31 UNL     1       8.940  -1.086  -1.896  1.00  0.00           C  
HETATM   51  C32 UNL     1      10.281  -1.334  -2.182  1.00  0.00           C  
HETATM   52  O20 UNL     1      10.646  -2.383  -2.995  1.00  0.00           O  
HETATM   53  C33 UNL     1      11.265  -0.523  -1.649  1.00  0.00           C  
HETATM   54  O21 UNL     1      12.593  -0.785  -1.944  1.00  0.00           O  
HETATM   55  C34 UNL     1      10.898   0.515  -0.845  1.00  0.00           C  
HETATM   56  O22 UNL     1      11.897   1.321  -0.316  1.00  0.00           O  
HETATM   57  C35 UNL     1       9.575   0.784  -0.545  1.00  0.00           C  
HETATM   58  H1  UNL     1       4.598  -2.002   1.802  1.00  0.00           H  
HETATM   59  H2  UNL     1       2.510  -0.917   1.347  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.526   1.070   0.656  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.301   1.820   2.811  1.00  0.00           H  
HETATM   62  H5  UNL     1      -2.063   1.920   2.670  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.307   1.149   5.836  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.389  -1.891   3.600  1.00  0.00           H  
HETATM   65  H8  UNL     1      -3.036  -0.779   4.761  1.00  0.00           H  
HETATM   66  H9  UNL     1      -1.762  -1.646   3.924  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.697  -1.581   2.476  1.00  0.00           H  
HETATM   68  H11 UNL     1      -4.402   2.935   1.958  1.00  0.00           H  
HETATM   69  H12 UNL     1      -6.298   5.971   1.319  1.00  0.00           H  
HETATM   70  H13 UNL     1      -9.394   4.670   0.801  1.00  0.00           H  
HETATM   71  H14 UNL     1      -9.880   1.390   0.974  1.00  0.00           H  
HETATM   72  H15 UNL     1      -7.808   0.359   1.479  1.00  0.00           H  
HETATM   73  H16 UNL     1      -1.404  -1.759   1.625  1.00  0.00           H  
HETATM   74  H17 UNL     1      -2.772  -3.961  -2.368  1.00  0.00           H  
HETATM   75  H18 UNL     1      -3.486  -5.095  -4.410  1.00  0.00           H  
HETATM   76  H19 UNL     1      -5.685  -3.021  -6.000  1.00  0.00           H  
HETATM   77  H20 UNL     1      -6.406  -0.043  -4.579  1.00  0.00           H  
HETATM   78  H21 UNL     1      -4.391  -0.120  -1.581  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.235   1.435  -2.140  1.00  0.00           H  
HETATM   80  H23 UNL     1       5.713   0.776  -3.134  1.00  0.00           H  
HETATM   81  H24 UNL     1       8.183  -1.727  -2.320  1.00  0.00           H  
HETATM   82  H25 UNL     1       9.995  -3.017  -3.421  1.00  0.00           H  
HETATM   83  H26 UNL     1      12.851  -1.554  -2.537  1.00  0.00           H  
HETATM   84  H27 UNL     1      11.689   2.118   0.296  1.00  0.00           H  
HETATM   85  H28 UNL     1       9.301   1.606   0.090  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4
CONECT    4    5    5   47
CONECT    5    6    7
CONECT    6   58
CONECT    7    8    8   59
CONECT    8    9   46
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   33   60
CONECT   13   14   61   62
CONECT   14   15   16   19
CONECT   15   63
CONECT   16   17   17   18
CONECT   18   64
CONECT   19   20   65   66
CONECT   20   21   33   67
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   68
CONECT   26   27   28   28
CONECT   27   69
CONECT   28   29   30
CONECT   29   70
CONECT   30   31   32   32
CONECT   31   71
CONECT   32   72
CONECT   33   34   73
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   74
CONECT   39   40   41   41
CONECT   40   75
CONECT   41   42   43
CONECT   42   76
CONECT   43   44   45   45
CONECT   44   77
CONECT   45   78
CONECT   46   47   47   79
CONECT   47   48
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

HMDB0039344
     RDKit          3D
3-Digalloyl-4,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.8524    1.1721   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    0.2079   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.6003   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.3033   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.8153    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.6270    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.5222    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.2877   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.6181   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.3440   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.1314    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.4000    1.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2289    1.1918    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    0.4117    4.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7966    1.2736    4.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0613    4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    0.3524    5.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.9477    3.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.7122    3.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6751    2.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8226    0.4265    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    0.3576    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -0.8001    2.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    1.5299    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    2.7979    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    3.8723    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    5.1728    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999    3.7211    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4097    4.8246    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1260    2.4411    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4783    2.3004    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311    1.3292    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.8160    1.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419   -0.9024    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.9797   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.9548   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -2.0557   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -3.1510   -2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -3.2288   -3.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -4.3265   -4.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -2.1947   -4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -2.2414   -5.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -1.0940   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -0.0331   -3.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.0159   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.7912   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.5063   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.0148   -2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -0.0337   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -1.0864   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808   -1.3337   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464   -2.3833   -2.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650   -0.5232   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935   -0.7852   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    0.5153   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8972    1.3211   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755    0.7839   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -2.0016    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.9170    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.0697    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    1.8197    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    1.9205    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.1491    5.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.8907    3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7787    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.6465    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -1.5811    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    2.9355    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    5.9708    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941    4.6702    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799    1.3904    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    0.3590    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.7591    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -3.9609   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -5.0954   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854   -3.0211   -5.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -0.0426   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -0.1197   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    1.4353   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.7762   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -1.7271   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   -3.0174   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512   -1.5539   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889    2.1175    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    1.6062    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Digalloyl-4,5-di-O-galloylquinate	Generator
3,3,4,5-Tetragqa	HMDB
3-DiG-4,5-gqa	HMDB
3-O-Digalloyl-4,5-di-O-galloylquinic acid	HMDB
(1S,3R,4R,5R)-3-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₅H₂₈O₂₂

Average Molecular Weight

800.5836

Monoisotopic Molecular Weight

800.10722258

IUPAC Name

(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

CAS Registry Number

123166-69-8

SMILES

OC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1

InChI Key

OFTCZZCLDWTQNJ-ZVLUUUFJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Pentacarboxylic acid or derivatives
Galloyl ester
Quinic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Phenol ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Benzoyl
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Cyclohexanol
1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039344)

Cellular substructure

Membrane (HMDB: HMDB0039344)

Source

Exogenous

Food

Food (HMDB: HMDB0039344)

Not Available

Nutrient (HMDB: HMDB0039344)

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	0.29 g/L	ALOGPS
logP	2.65	ALOGPS
logP	4.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-3.6	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	73.49 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]+	252.433	30932474
DeepCCS	[M-H]-	250.538	30932474
DeepCCS	[M-2H]-	284.44	30932474
DeepCCS	[M+Na]+	258.413	30932474
AllCCS	[M+H]+	252.3	32859911
AllCCS	[M+H-H2O]+	252.3	32859911
AllCCS	[M+NH4]+	252.3	32859911
AllCCS	[M+Na]+	252.2	32859911
AllCCS	[M-H]-	251.2	32859911
AllCCS	[M+Na-2H]-	253.9	32859911
AllCCS	[M+HCOO]-	257.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Digalloyl-4,5-di-O-galloylquinic acid	OC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	9734.2	Standard polar	33892256
3-Digalloyl-4,5-di-O-galloylquinic acid	OC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	5700.3	Standard non polar	33892256
3-Digalloyl-4,5-di-O-galloylquinic acid	OC(=O)[C@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	7112.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-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 - 3-Digalloyl-4,5-di-O-galloylquinic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid GC-MS (TMS_1_9) - 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 - 3-Digalloyl-4,5-di-O-galloylquinic acid 10V, Positive-QTOF	splash10-0zgi-0504529750-fb2eaa0ba8fd8f3e436b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 20V, Positive-QTOF	splash10-0zir-0906316600-c8a9cd1b25ced8017cd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 40V, Positive-QTOF	splash10-0udi-0902203100-e4fabfa9faff68222d2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 10V, Negative-QTOF	splash10-052b-0201002900-678acf09270c1e3d3194	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 20V, Negative-QTOF	splash10-00p0-0822476900-65c8af99c9a6a6d03765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 40V, Negative-QTOF	splash10-0gb9-0912002000-6da18087df434e59c3ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 10V, Negative-QTOF	splash10-0002-0000001900-95ed96e7eed32816108a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 20V, Negative-QTOF	splash10-02di-0904316500-7c5782420819a98ba9fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 40V, Negative-QTOF	splash10-014i-0701001900-0b1d388e9ae1bdfa5894	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 10V, Positive-QTOF	splash10-0w5i-1900102100-26a59d6d3d55267c5510	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 20V, Positive-QTOF	splash10-0pi0-0904001100-759b68de447086af0c19	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid 40V, Positive-QTOF	splash10-0ug0-2900000200-d2bd2002b47cfe76ef2e	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

FDB018899

KNApSAcK ID

Not Available

Chemspider ID

110539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124023

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 3-Digalloyl-4,5-di-O-galloylquinic acid (HMDB0039344)

MOL for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

3D MOL for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

3D SDF for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

3D-SDF for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

PDB for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

3D PDB for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

SMILES for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

INCHI for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

Structure for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

3D Structure for HMDB0039344 (3-Digalloyl-4,5-di-O-galloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra