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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:46:10 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039346

Secondary Accession Numbers

HMDB39346

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 02241221102D          

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M  END

HMDB0039346
     RDKit          3D
4-O-Digalloyl-3,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241221102D          

 57 61  0  0  1  0            999 V2000
   -0.2033   -9.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3490   -7.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -7.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -9.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748  -15.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392  -16.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562  -15.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4961  -11.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  4 25  1  0  0  0  0
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 35 37  2  0  0  0  0
 29 37  1  0  0  0  0
  2 38  1  0  0  0  0
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 55 57  2  0  0  0  0
 38 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039346

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](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(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1

> <INCHI_KEY>
IUPQNOUMMBZOED-JHZIIMIVSA-N

> <FORMULA>
C35H28O22

> <MOLECULAR_WEIGHT>
800.5836

> <EXACT_MASS>
800.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
72.18316113625937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
4.412826587666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6398197641124295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.355508412439931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.607386877635217

> <JCHEM_POLAR_SURFACE_AREA>
385.26000000000005

> <JCHEM_REFRACTIVITY>
182.76399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039346
     RDKit          3D
4-O-Digalloyl-3,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.2111    0.9680    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.1976    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -1.1980    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.9138    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.9508   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2787   -1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.6632   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.3410    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.0319    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.2519    1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.0271   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.2853   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    1.4700   -1.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9625    2.3844   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    3.6482   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    4.0378   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    4.5958   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    5.8369    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    6.6721    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    7.9375    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    6.2213    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    7.0307    1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    4.9493    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999    4.5203    1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    4.1534    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.1156   -3.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.1544   -3.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.5688   -4.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.0597   -4.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.4314   -4.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.1476   -6.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.2830   -2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.8631   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9376   -1.8978   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -2.2473   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.5608   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -3.3244    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -4.0690    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -5.0868    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -5.8545    2.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -5.3621    2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -6.3957    3.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -4.6215    2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -4.9216    2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -3.6031    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.3149    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.5900    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.5409    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -0.4418    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -1.7014    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -1.9715    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2186   -3.2943    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410   -0.9340    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -1.1781    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    0.3549    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328    1.3495    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    0.5661    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -1.3013   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.7041   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.4868   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.9418   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    6.1816   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    8.5848    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    7.9542    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    3.5936    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    3.1491   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.1561   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.9408   -3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.7211   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.5467   -6.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.3323   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -2.2165   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.4294   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -3.8655    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -6.6024    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -6.5863    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568   -4.4567    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -3.0328    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.0587    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.3089    3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -2.5023    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   -3.5336    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931   -2.0584    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.2908    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    1.5747    0.4212 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  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 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
 25 17  1  0
  6 58  1  0
  7 59  1  0
 12 60  1  0
 13 61  1  6
 18 62  1  0
 20 63  1  0
 22 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.379 -16.885   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.040 -17.238   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.997 -16.159   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.646 -13.482   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.030 -14.430   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.665 -14.916   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.489 -15.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.432 -17.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.873 -18.560   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.816 -19.680   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.371 -18.916   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.812 -20.391   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.428 -17.796   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.927 -18.151   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.987 -16.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.432 -10.401   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.347 -10.235   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.505  -8.650   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.231 -10.018   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.178 -14.467   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.487 -13.628   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.917 -12.132   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.118 -14.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.293 -15.107   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.743 -14.587   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.018 -16.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.192 -17.618   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.568 -17.141   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.293 -18.656   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.393 -16.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.910 -20.870   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.042 -23.103   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.430 -23.816   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.962 -23.723   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.060 -28.524   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.193 -30.102   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.412 -28.535   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.793 -21.340   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24    4   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29                                                       
CONECT   38    2   39   57                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
CONECT   55   42   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   38                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0039346
HETATM    1  O1  UNL     1       6.211   0.968   0.341  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.599  -0.198   0.589  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.650  -1.198   0.697  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.285  -0.914   0.534  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.682  -0.951  -0.710  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.450  -1.279  -1.830  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.320  -0.663  -0.844  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.555  -0.341   0.240  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.144  -0.032   0.150  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.498   0.252   1.207  1.00  0.00           O  
HETATM   11  O5  UNL     1      -0.551  -0.027  -1.029  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.927   0.285  -1.041  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.150   1.470  -1.960  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.962   2.384  -1.232  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.557   3.648  -0.875  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.414   4.038  -1.199  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.397   4.596  -0.120  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.969   5.837   0.224  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.831   6.672   0.940  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.381   7.937   1.286  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.088   6.221   1.279  1.00  0.00           C  
HETATM   22  O9  UNL     1      -5.966   7.031   1.990  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.520   4.949   0.923  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.800   4.520   1.280  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.655   4.153   0.223  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.870   1.116  -3.212  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.406  -0.154  -3.882  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.469  -0.569  -4.694  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.233   0.060  -4.743  1.00  0.00           C  
HETATM   30  O12 UNL     1      -0.148   0.431  -4.247  1.00  0.00           O  
HETATM   31  O13 UNL     1      -1.321  -0.148  -6.101  1.00  0.00           O  
HETATM   32  C19 UNL     1      -2.158  -1.283  -2.888  1.00  0.00           C  
HETATM   33  C20 UNL     1      -2.750  -0.863  -1.581  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.938  -1.898  -0.655  1.00  0.00           O  
HETATM   35  C21 UNL     1      -4.173  -2.247  -0.131  1.00  0.00           C  
HETATM   36  O15 UNL     1      -5.156  -1.561  -0.544  1.00  0.00           O  
HETATM   37  C22 UNL     1      -4.361  -3.324   0.832  1.00  0.00           C  
HETATM   38  C23 UNL     1      -3.292  -4.069   1.276  1.00  0.00           C  
HETATM   39  C24 UNL     1      -3.510  -5.087   2.195  1.00  0.00           C  
HETATM   40  O16 UNL     1      -2.452  -5.854   2.661  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.774  -5.362   2.666  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.977  -6.396   3.595  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.853  -4.622   2.226  1.00  0.00           C  
HETATM   44  O18 UNL     1      -7.108  -4.922   2.717  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.616  -3.603   1.304  1.00  0.00           C  
HETATM   46  C28 UNL     1       2.194  -0.315   1.466  1.00  0.00           C  
HETATM   47  C29 UNL     1       3.516  -0.590   1.624  1.00  0.00           C  
HETATM   48  O19 UNL     1       4.078  -0.541   2.891  1.00  0.00           O  
HETATM   49  C30 UNL     1       8.022  -0.442   0.750  1.00  0.00           C  
HETATM   50  C31 UNL     1       8.490  -1.701   1.023  1.00  0.00           C  
HETATM   51  C32 UNL     1       9.858  -1.971   1.184  1.00  0.00           C  
HETATM   52  O20 UNL     1      10.219  -3.294   1.459  1.00  0.00           O  
HETATM   53  C33 UNL     1      10.741  -0.934   1.062  1.00  0.00           C  
HETATM   54  O21 UNL     1      12.095  -1.178   1.217  1.00  0.00           O  
HETATM   55  C34 UNL     1      10.281   0.355   0.785  1.00  0.00           C  
HETATM   56  O22 UNL     1      11.233   1.349   0.677  1.00  0.00           O  
HETATM   57  C35 UNL     1       8.941   0.566   0.637  1.00  0.00           C  
HETATM   58  H1  UNL     1       3.995  -1.301  -2.728  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.898  -0.704  -1.822  1.00  0.00           H  
HETATM   60  H3  UNL     1      -2.249   0.487  -0.014  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.162   1.942  -2.190  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.976   6.182  -0.048  1.00  0.00           H  
HETATM   63  H6  UNL     1      -3.955   8.585   1.800  1.00  0.00           H  
HETATM   64  H7  UNL     1      -5.796   7.954   2.309  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.089   3.594   1.009  1.00  0.00           H  
HETATM   66  H9  UNL     1      -4.984   3.149  -0.064  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.955   1.156  -3.042  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.661   1.941  -3.954  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.254  -0.721  -4.105  1.00  0.00           H  
HETATM   70  H13 UNL     1      -1.709   0.547  -6.746  1.00  0.00           H  
HETATM   71  H14 UNL     1      -1.036  -1.332  -2.788  1.00  0.00           H  
HETATM   72  H15 UNL     1      -2.547  -2.216  -3.289  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.770  -0.429  -1.776  1.00  0.00           H  
HETATM   74  H17 UNL     1      -2.289  -3.866   0.914  1.00  0.00           H  
HETATM   75  H18 UNL     1      -2.568  -6.602   3.328  1.00  0.00           H  
HETATM   76  H19 UNL     1      -5.905  -6.586   3.932  1.00  0.00           H  
HETATM   77  H20 UNL     1      -7.957  -4.457   2.473  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.459  -3.033   0.967  1.00  0.00           H  
HETATM   79  H22 UNL     1       1.600  -0.059   2.350  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.553  -0.309   3.714  1.00  0.00           H  
HETATM   81  H24 UNL     1       7.754  -2.502   1.112  1.00  0.00           H  
HETATM   82  H25 UNL     1      11.177  -3.534   1.582  1.00  0.00           H  
HETATM   83  H26 UNL     1      12.493  -2.058   1.414  1.00  0.00           H  
HETATM   84  H27 UNL     1      10.923   2.291   0.477  1.00  0.00           H  
HETATM   85  H28 UNL     1       8.595   1.575   0.421  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   26   61
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   25
CONECT   18   19   62
CONECT   19   20   21   21
CONECT   20   63
CONECT   21   22   23
CONECT   22   64
CONECT   23   24   25   25
CONECT   24   65
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   28   29   32
CONECT   28   69
CONECT   29   30   30   31
CONECT   31   70
CONECT   32   33   71   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

HMDB0039346
     RDKit          3D
4-O-Digalloyl-3,5-di-O-galloylquinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.2111    0.9680    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.1976    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -1.1980    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.9138    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.9508   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2787   -1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.6632   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.3410    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.0319    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.2519    1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.0271   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.2853   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    1.4700   -1.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9625    2.3844   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    3.6482   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    4.0378   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    4.5958   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    5.8369    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    6.6721    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    7.9375    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8698    1.1156   -3.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.1544   -3.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.5688   -4.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1480    0.4314   -4.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7503   -0.8631   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9376   -1.8978   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -2.2473   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.5608   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -3.3244    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -4.0690    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -5.0868    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -5.8545    2.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -5.3621    2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -6.3957    3.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1080   -4.9216    2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -3.6031    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.3149    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.5900    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.5409    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -0.4418    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -1.7014    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -1.9715    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2186   -3.2943    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410   -0.9340    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -1.1781    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    0.3549    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328    1.3495    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    0.5661    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -1.3013   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.7041   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.4868   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.9418   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    6.1816   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    8.5848    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    7.9542    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    3.5936    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    3.1491   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5470   -2.2165   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.4294   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -3.8655    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -6.6024    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9568   -4.4567    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -3.0328    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.0587    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.3089    3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -2.5023    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   -3.5336    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931   -2.0584    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5953    1.5747    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-O-Digalloyl-3,5-di-O-galloylquinate	Generator
3,5,4,4-Tetragqa	HMDB
3,5-Di-galloyl-4-O-digalloylquinic acid	HMDB
3,5-Di-O-galloyl-4-O-digalloylquinic acid	HMDB
3,5-g-4-DiGQA	HMDB
(3R,5R)-4-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₅H₂₈O₂₂

Average Molecular Weight

800.5836

Monoisotopic Molecular Weight

800.10722258

IUPAC Name

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

Traditional Name

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

CAS Registry Number

123134-19-0

SMILES

OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](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(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1

InChI Key

IUPQNOUMMBZOED-JHZIIMIVSA-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: HMDB0039346)

Cellular substructure

Membrane (HMDB: HMDB0039346)

Source

Exogenous

Food

Food (HMDB: HMDB0039346)

Not Available

Nutrient (HMDB: HMDB0039346)

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	2.64	ALOGPS
logP	4.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.36	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	72.18 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]+	265.51	30932474
DeepCCS	[M-H]-	263.615	30932474
DeepCCS	[M-2H]-	297.462	30932474
DeepCCS	[M+Na]+	271.482	30932474
AllCCS	[M+H]+	252.7	32859911
AllCCS	[M+H-H2O]+	252.7	32859911
AllCCS	[M+NH4]+	252.7	32859911
AllCCS	[M+Na]+	252.7	32859911
AllCCS	[M-H]-	251.7	32859911
AllCCS	[M+Na-2H]-	254.4	32859911
AllCCS	[M+HCOO]-	257.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-O-Digalloyl-3,5-di-O-galloylquinic acid	OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	9630.6	Standard polar	33892256
4-O-Digalloyl-3,5-di-O-galloylquinic acid	OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5717.6	Standard non polar	33892256
4-O-Digalloyl-3,5-di-O-galloylquinic acid	OC(=O)C1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	7119.3	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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-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 - 4-O-Digalloyl-3,5-di-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 - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 10V, Positive-QTOF	splash10-0zgi-0605527960-ffea530be1ac33c21610	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 20V, Positive-QTOF	splash10-0zgi-0915314610-a3772278adee54c3117a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 40V, Positive-QTOF	splash10-0udi-0901103000-4f1632b6b687187d18fe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 10V, Negative-QTOF	splash10-052b-0201101900-e5cd9252dcb5f5cbfe8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 20V, Negative-QTOF	splash10-00bi-0825654900-8ad2f3c5f261d0c6ae4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 40V, Negative-QTOF	splash10-0gk9-0922101000-c4604070a3d12dab396c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 10V, Positive-QTOF	splash10-0udi-0900102110-27b284342a5800ff75f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 20V, Positive-QTOF	splash10-0uk9-0900004310-3257c68d664c0f6d30a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 40V, Positive-QTOF	splash10-0umi-0901000300-1a59823ac7aebae12232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 10V, Negative-QTOF	splash10-0002-0000002900-fb630951585d45d0e760	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 20V, Negative-QTOF	splash10-01t9-0308529200-fd43a1dc5abb48276721	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Digalloyl-3,5-di-O-galloylquinic acid 40V, Negative-QTOF	splash10-014i-0902001600-95404e614e59594259fe	2021-09-22	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

124022

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 4-O-Digalloyl-3,5-di-O-galloylquinic acid (HMDB0039346)

MOL for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

3D MOL for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

3D SDF for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

3D-SDF for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

PDB for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

3D PDB for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

SMILES for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

INCHI for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

Structure for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

3D Structure for HMDB0039346 (4-O-Digalloyl-3,5-di-O-galloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra