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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:41:41 UTC

Update Date

2021-09-23 21:41:41 UTC

HMDB ID

HMDB0302910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,6-di-O-Galloylglucose

Description

1,6-di-o-galloylglucose, also known as 1-o,6-O-digalloyl-beta-D-glucose or dgg16 cpd, is a member of the class of compounds known as tannins. Tannins are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 1,6-di-o-galloylglucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1,6-di-o-galloylglucose can be found in garden rhubarb, which makes 1,6-di-o-galloylglucose a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007141517462D          

 39 41  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  1  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 15 27  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 19  1  0  0  0  0
 20 34  1  1  0  0  0
 12 35  1  6  0  0  0
 15 36  1  1  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 20 39  1  6  0  0  0
M  END

HMDB0302910
     RDKit          3D
1,6-di-O-Galloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.3556    2.8801    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.6724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    0.6925   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.0686   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.1009   -0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7541    0.3345   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.6271   -1.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8758   -0.3731   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.0374   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.1943   -2.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.2865   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.6990   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    0.9266   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    1.3414   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    0.7473    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    0.9491    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    0.3265    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    0.1341    2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    0.0985    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.0270   -1.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4940   -2.3907   -2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.2963   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9931   -2.7812    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.0950    0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7712   -1.4766    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    1.2529    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    2.1866    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    1.8324    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3075    2.8050    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522    0.4976    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850    0.2289    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -0.4466    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1709   -1.7657    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.0538    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7647   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.5990    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.6219   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.4178   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    0.8607   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807    1.5211   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261    1.2491    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.1699    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.2290    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -2.6980   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.2689   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.0858   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -3.1961    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.6296    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.7992    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    3.2414    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0356    3.7704    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4177   -0.7167    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0779   -2.1489    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -0.7825   -0.0866 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 24  5  1  0
 34 26  1  0
 19 11  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  7 38  1  6
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  6
 23 47  1  0
 24 48  1  1
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END


  Mrv1533007141517462D          

 39 41  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  1  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 15 27  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 19  1  0  0  0  0
 20 34  1  1  0  0  0
 12 35  1  6  0  0  0
 15 36  1  1  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 20 39  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302910

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

> <INCHI_KEY>
LYGRISUQIZNHGM-IVABAYMNSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.366

> <EXACT_MASS>
484.085305324

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56120312358449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.2366685493333335

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.395928456789207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794090990010313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679045574817456

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-bis-O-galloyl-β-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302910
     RDKit          3D
1,6-di-O-Galloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.3556    2.8801    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.6724    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    0.6925   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.0686   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.1009   -0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7541    0.3345   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.6271   -1.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8758   -0.3731   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.0374   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.1943   -2.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.2865   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.6990   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    0.9266   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    1.3414   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    0.7473    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    0.9491    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    0.3265    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    0.1341    2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    0.0985    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.0270   -1.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4940   -2.3907   -2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.2963   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9931   -2.7812    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.0950    0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7712   -1.4766    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    1.2529    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    2.1866    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    1.8324    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3075    2.8050    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522    0.4976    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850    0.2289    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -0.4466    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1709   -1.7657    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.0538    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7647   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.5990    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.6219   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.4178   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    0.8607   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807    1.5211   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261    1.2491    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.1699    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.2290    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -2.6980   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.2689   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.0858   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -3.1961    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.6296    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.7992    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    3.2414    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0356    3.7704    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4177   -0.7167    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0779   -2.1489    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -0.7825   -0.0866 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 24  5  1  0
 34 26  1  0
 19 11  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  7 38  1  6
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  6
 23 47  1  0
 24 48  1  1
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    6    8                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    7   11                                                       
CONECT    5   12   32                                                       
CONECT    6    1    2   18                                                  
CONECT    7    3    4   19                                                  
CONECT    8    1   13   21                                                  
CONECT    9    2   13   22                                                  
CONECT   10    3   14   23                                                  
CONECT   11    4   14   24                                                  
CONECT   12    5   15   33   35                                             
CONECT   13    8    9   25                                                  
CONECT   14   10   11   26                                                  
CONECT   15   12   16   27   36                                             
CONECT   16   15   17   28   37                                             
CONECT   17   16   20   29   38                                             
CONECT   18    6   30   32                                                  
CONECT   19    7   31   34                                                  
CONECT   20   17   33   34   39                                             
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32    5   18                                                       
CONECT   33   12   20                                                       
CONECT   34   19   20                                                       
CONECT   35   12                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0302910
HETATM    1  O1  UNL     1      -3.356   2.880   0.173  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.722   1.672   0.073  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.774   0.693  -0.227  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.423   1.069  -0.414  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.543  -0.101  -0.728  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.754   0.334  -0.897  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.630  -0.627  -1.345  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.876  -0.373  -0.678  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.007   0.037  -1.322  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.917   0.194  -2.588  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.255   0.286  -0.617  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.400   0.699  -1.251  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.576   0.927  -0.537  1.00  0.00           C  
HETATM   14  O6  UNL     1       8.706   1.341  -1.214  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.635   0.747   0.824  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.755   0.949   1.610  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.450   0.326   1.437  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.478   0.134   2.830  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.283   0.098   0.743  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.179  -2.027  -1.192  1.00  0.00           C  
HETATM   21  O9  UNL     1       0.494  -2.391  -2.375  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.254  -2.296  -0.054  1.00  0.00           C  
HETATM   23  O10 UNL     1       0.993  -2.781   1.027  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.505  -1.095   0.426  1.00  0.00           C  
HETATM   25  O11 UNL     1      -1.771  -1.477   0.833  1.00  0.00           O  
HETATM   26  C15 UNL     1      -5.093   1.253   0.257  1.00  0.00           C  
HETATM   27  C16 UNL     1      -6.054   2.187   0.554  1.00  0.00           C  
HETATM   28  C17 UNL     1      -7.358   1.832   0.735  1.00  0.00           C  
HETATM   29  O12 UNL     1      -8.308   2.805   1.035  1.00  0.00           O  
HETATM   30  C18 UNL     1      -7.752   0.498   0.623  1.00  0.00           C  
HETATM   31  O13 UNL     1      -9.085   0.229   0.821  1.00  0.00           O  
HETATM   32  C19 UNL     1      -6.804  -0.447   0.327  1.00  0.00           C  
HETATM   33  O14 UNL     1      -7.171  -1.766   0.212  1.00  0.00           O  
HETATM   34  C20 UNL     1      -5.482  -0.054   0.148  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.391   1.765  -1.262  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.048   1.599   0.474  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.886  -0.622  -1.646  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.818  -0.418  -2.433  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.417   0.861  -2.341  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.581   1.521  -0.756  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.626   1.249   1.224  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.640  -0.170   3.307  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.404  -0.229   1.304  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.061  -2.698  -1.142  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.055  -3.269  -2.230  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.479  -3.086  -0.319  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.456  -3.196   1.721  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.019  -0.630   1.274  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.685  -1.799   1.775  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.785   3.241   0.650  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.036   3.770   1.118  1.00  0.00           H  
HETATM   52  H18 UNL     1      -9.418  -0.717   0.751  1.00  0.00           H  
HETATM   53  H19 UNL     1      -8.078  -2.149   0.320  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.714  -0.782  -0.087  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4
CONECT    4    5   35   36
CONECT    5    6   24   37
CONECT    6    7
CONECT    7    8   20   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   27   34
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31   32
CONECT   31   52
CONECT   32   33   34   34
CONECT   33   53
CONECT   34   54
END

HMDB0302910
     RDKit          3D
1,6-di-O-Galloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.3556    2.8801    0.1732 O   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
1-O,6-O-Digalloyl-beta-D-glucose	ChEBI
1-O,6-O-Digalloyl-b-D-glucose	Generator
1-O,6-O-Digalloyl-β-D-glucose	Generator
1,6-Bis-O-galloyl-b-D-glucose	Generator
1,6-Bis-O-galloyl-β-D-glucose	Generator
DGG16 CPD	MeSH
1,6-Di-O-galloyl-beta-D-glucose	MeSH

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.366

Monoisotopic Molecular Weight

484.085305324

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

1,6-bis-O-galloyl-β-D-glucose

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

InChI Key

LYGRISUQIZNHGM-IVABAYMNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

gallate ester (CHEBI:15723 )
galloyl beta-D-glucose (CHEBI:15723 )

Ontology

Not Available

Garden rhubarb (FooDB: FOOD00154)

Process

Not Available

Role

Not Available

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
logP	0.67	ALOGPS
logP	0.24	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.45 m³·mol⁻¹	ChemAxon
Polarizability	42.56 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	204.032	32859911
AllCCS	[M+H-H2O]+	202.132	32859911
AllCCS	[M+Na]+	206.26	32859911
AllCCS	[M+NH4]+	205.767	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	200.073	32859911
AllCCS	[M+HCOO]-	200.847	32859911
DeepCCS	[M+H]+	190.628	30932474
DeepCCS	[M-H]-	188.644	30932474
DeepCCS	[M-2H]-	222.191	30932474
DeepCCS	[M+Na]+	196.368	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 10V, Positive-QTOF	splash10-0gbi-0917800000-c457dceb1da2a4c0f60d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 20V, Positive-QTOF	splash10-0uxr-0912100000-8947c60a980f8633b051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 40V, Positive-QTOF	splash10-0udi-1900000000-cdf97965c27b0edf9ae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 10V, Negative-QTOF	splash10-0159-0912500000-2bd15c1295338c2b9310	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 20V, Negative-QTOF	splash10-014i-0901000000-db11dd1164818be5d87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 40V, Negative-QTOF	splash10-014i-1900000000-807e365640c3b6686539	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 10V, Positive-QTOF	splash10-0fri-0811900000-56da5f863f4901ec73d6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 20V, Positive-QTOF	splash10-0uy1-0961400000-db62cdce054f149194d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 40V, Positive-QTOF	splash10-0ufr-0920100000-5d7ff3ece2d689eae6dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 10V, Negative-QTOF	splash10-001i-0101900000-acafc1f5b1e7da58a29b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 20V, Negative-QTOF	splash10-02t9-0938400000-6cbcfa5ad46f2dbb604b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-di-O-Galloylglucose 40V, Negative-QTOF	splash10-016r-0900100000-227165175cf258eb778c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006838

KNApSAcK ID

Not Available

Chemspider ID

389206

KEGG Compound ID

C04101

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15723

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

Not Available

Showing metabocard for 1,6-di-O-Galloylglucose (HMDB0302910)

MOL for HMDB0302910 (1,6-di-O-Galloylglucose)

3D MOL for HMDB0302910 (1,6-di-O-Galloylglucose)

3D SDF for HMDB0302910 (1,6-di-O-Galloylglucose)

3D-SDF for HMDB0302910 (1,6-di-O-Galloylglucose)

PDB for HMDB0302910 (1,6-di-O-Galloylglucose)

3D PDB for HMDB0302910 (1,6-di-O-Galloylglucose)

SMILES for HMDB0302910 (1,6-di-O-Galloylglucose)

INCHI for HMDB0302910 (1,6-di-O-Galloylglucose)

Structure for HMDB0302910 (1,6-di-O-Galloylglucose)

3D Structure for HMDB0302910 (1,6-di-O-Galloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra