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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:35 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032904

Secondary Accession Numbers

HMDB32904

Metabolite Identification

Common Name

Isotheaflavin 3'-gallate

Description

Isotheaflavin 3'-gallate belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Isotheaflavin 3'-gallate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make isotheaflavin 3'-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isotheaflavin 3'-gallate.

Structure

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


  Mrv0541 05061306472D          

 52 58  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 20 18  2  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  2  0  0  0  0
 24  2  2  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  2  0  0  0  0
 27 18  1  0  0  0  0
 28  8  2  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 30 16  2  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  2  0  0  0  0
 33 30  1  0  0  0  0
 34 12  1  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  1  0  0  0  0
 49 36  2  0  0  0  0
 50 27  1  0  0  0  0
 50 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 35  1  0  0  0  0
 52 29  1  0  0  0  0
 52 36  1  0  0  0  0
M  END

HMDB0032904
     RDKit          3D
Isotheaflavin 3'-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.6852    2.5170    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.0010    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    0.7300    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.0881    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.2736    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.4959    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -3.7196    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -3.8432    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -4.8545    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -4.7935    2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -5.9479    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -3.5574    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.4181    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.1437    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.3080    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.8924   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.3007   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.8532   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.2481   -3.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.0276   -3.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -2.5835   -4.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.6179   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.8488   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.9715   -4.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3646    0.2061    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0594    2.5483   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660    3.3453    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    4.2840   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7845    2.1985   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    2.9506   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.4335   -4.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1248    1.5017    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.0572    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7493   -1.2457    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.0982    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.2045   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    1.5037   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    4.6623   -4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    4.4844    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 51 79  1  0
 52 80  1  0
M  END


  Mrv0541 05061306472D          

 52 58  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 20 18  2  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  2  0  0  0  0
 24  2  2  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  2  0  0  0  0
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 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 30 16  2  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  2  0  0  0  0
 33 30  1  0  0  0  0
 34 12  1  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  1  0  0  0  0
 49 36  2  0  0  0  0
 50 27  1  0  0  0  0
 50 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 35  1  0  0  0  0
 52 29  1  0  0  0  0
 52 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032904

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)

> <INCHI_KEY>
GPLOTACQBREROW-UHFFFAOYSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.5979

> <EXACT_MASS>
716.137734848

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.84922049528652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.295438889534982

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.72413595366643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5208530005404617

> <JCHEM_POLAR_SURFACE_AREA>
284.36

> <JCHEM_REFRACTIVITY>
180.03210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032904
     RDKit          3D
Isotheaflavin 3'-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.6852    2.5170    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.0010    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    0.7300    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.0881    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.2736    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.4959    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -3.7196    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -3.8432    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -4.8545    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -4.7935    2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -5.9479    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -3.5574    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.4181    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.1437    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.3080    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.8924   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.3007   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.8532   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.2481   -3.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.0276   -3.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -2.5835   -4.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.6179   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.8488   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.9715   -4.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.9569   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.6167   -3.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.4731   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.6556   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.2061    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    0.7885   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.5962    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.5483   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660    3.3453    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    4.2840   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    3.1959    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966    2.2543    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    2.1565    3.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    1.4620    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.4779    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.5069    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -1.5318    1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.5865   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.0403   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.7712   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    2.1985   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    2.9506   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.4335   -4.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    4.2338   -2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    4.9899   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    4.7956   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    6.0744   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    4.0499   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5785    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -1.4549    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -1.0918    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -3.0965    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -5.8208    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -6.2348    3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -3.4729    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.7319    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -1.1819   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.6671   -4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.9053   -4.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.7165   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -1.7641   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.0564    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800    2.6099   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    4.1000   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.8253    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    1.5017    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.0572    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    1.0369    3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.8581    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -1.2457    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.0982    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.2045   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    1.5037   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    4.6623   -4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    6.4648   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.4844    0.5838 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  1  0
 52 44  1  0
 13  6  1  0
 43 22  2  0
 40 29  1  0
 38 31  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
 19 62  1  0
 21 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.898  -0.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.564   1.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.173  -2.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.776  -0.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.167  -2.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.564  -0.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.736  -1.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.690  -1.937   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.650  -3.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.232  -0.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.898   2.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.207  -0.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.232   1.523   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.231  -0.787   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.258  -1.248   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.088  -4.574   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.565  -0.787   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.898   3.833   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.684  -1.192   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.565   2.293   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.231  -2.327   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
CONECT    1   12   16                                                       
CONECT    2   12   24                                                       
CONECT    3   13   22                                                       
CONECT    4   13   23                                                       
CONECT    5   14   20                                                       
CONECT    6   15   21                                                       
CONECT    7   14   27                                                       
CONECT    8   15   28                                                       
CONECT    9   17   25                                                       
CONECT   10   18   26                                                       
CONECT   11   19   29                                                       
CONECT   12    1    2   34                                                  
CONECT   13    3    4   36                                                  
CONECT   14    5    7   37                                                  
CONECT   15    6    8   38                                                  
CONECT   16    1   17   30                                                  
CONECT   17    9   16   35                                                  
CONECT   18   10   20   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20    5   18   39                                                  
CONECT   21    6   19   40                                                  
CONECT   22    3   31   41                                                  
CONECT   23    4   31   42                                                  
CONECT   24    2   32   43                                                  
CONECT   25    9   33   44                                                  
CONECT   26   10   34   45                                                  
CONECT   27    7   18   50                                                  
CONECT   28    8   19   51                                                  
CONECT   29   11   35   52                                                  
CONECT   30   16   32   33                                                  
CONECT   31   22   23   46                                                  
CONECT   32   24   30   47                                                  
CONECT   33   25   30   48                                                  
CONECT   34   12   26   50                                                  
CONECT   35   17   29   51                                                  
CONECT   36   13   49   52                                                  
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   36                                                            
CONECT   50   27   34                                                       
CONECT   51   28   35                                                       
CONECT   52   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0032904
HETATM    1  O1  UNL     1       3.685   2.517   1.534  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.882   2.001   0.409  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.439   0.730   0.194  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.765  -0.088   1.120  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.536  -1.274   1.541  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.734  -2.496   1.769  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.348  -3.720   1.858  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.719  -3.843   1.721  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.560  -4.854   2.093  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.196  -4.794   2.238  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.446  -5.948   2.472  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.599  -3.557   2.146  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.351  -2.418   1.914  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.825  -1.144   1.808  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.314  -0.308   0.755  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.078  -0.892  -0.562  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.135  -1.301  -1.342  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.905  -1.853  -2.563  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.994  -2.248  -3.311  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.630  -2.028  -3.067  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.371  -2.583  -4.297  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.421  -1.618  -2.283  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.639  -1.849  -2.903  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.577  -1.971  -4.140  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.882  -1.957  -2.332  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.842  -2.617  -3.061  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.279  -1.473  -1.096  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.593  -0.656  -0.223  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.365   0.206   0.683  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.404   0.788  -0.079  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.318   1.596   0.572  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.059   2.548  -0.148  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.966   3.345   0.515  1.00  0.00           C  
HETATM   34  O11 UNL     1      -7.700   4.284  -0.183  1.00  0.00           O  
HETATM   35  C24 UNL     1      -7.132   3.196   1.877  1.00  0.00           C  
HETATM   36  C25 UNL     1      -6.397   2.254   2.579  1.00  0.00           C  
HETATM   37  O12 UNL     1      -6.610   2.157   3.935  1.00  0.00           O  
HETATM   38  C26 UNL     1      -5.495   1.462   1.917  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.733   0.478   2.686  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.952  -0.507   1.857  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.796  -1.532   1.507  1.00  0.00           O  
HETATM   42  C29 UNL     1      -1.192  -0.587  -0.144  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.235  -1.040  -1.013  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.571   2.771  -0.619  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.785   2.199  -1.877  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.436   2.951  -2.826  1.00  0.00           C  
HETATM   47  O14 UNL     1       5.677   2.434  -4.096  1.00  0.00           O  
HETATM   48  C34 UNL     1       5.885   4.234  -2.594  1.00  0.00           C  
HETATM   49  O15 UNL     1       6.539   4.990  -3.542  1.00  0.00           O  
HETATM   50  C35 UNL     1       5.669   4.796  -1.342  1.00  0.00           C  
HETATM   51  O16 UNL     1       6.094   6.074  -1.049  1.00  0.00           O  
HETATM   52  C36 UNL     1       5.018   4.050  -0.388  1.00  0.00           C  
HETATM   53  H1  UNL     1       2.701   0.578   2.056  1.00  0.00           H  
HETATM   54  H2  UNL     1       4.429  -1.455   0.882  1.00  0.00           H  
HETATM   55  H3  UNL     1       4.042  -1.092   2.556  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.357  -3.096   1.558  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.059  -5.821   2.162  1.00  0.00           H  
HETATM   58  H6  UNL     1       0.284  -6.235   3.450  1.00  0.00           H  
HETATM   59  H7  UNL     1      -0.467  -3.473   2.256  1.00  0.00           H  
HETATM   60  H8  UNL     1       0.885   0.732   0.842  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.126  -1.182  -0.990  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.969  -2.667  -4.220  1.00  0.00           H  
HETATM   63  H11 UNL     1       1.086  -2.905  -4.923  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.770  -2.717  -2.675  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.267  -1.764  -0.747  1.00  0.00           H  
HETATM   66  H14 UNL     1      -2.761   1.056   1.075  1.00  0.00           H  
HETATM   67  H15 UNL     1      -5.880   2.610  -1.201  1.00  0.00           H  
HETATM   68  H16 UNL     1      -8.603   4.100  -0.606  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.850   3.825   2.411  1.00  0.00           H  
HETATM   70  H18 UNL     1      -6.125   1.502   4.538  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.461  -0.057   3.365  1.00  0.00           H  
HETATM   72  H20 UNL     1      -4.061   1.037   3.380  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.087  -0.858   2.485  1.00  0.00           H  
HETATM   74  H22 UNL     1      -5.749  -1.246   1.509  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.823  -0.098   0.733  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.463   1.205  -2.129  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.389   1.504  -4.366  1.00  0.00           H  
HETATM   78  H26 UNL     1       6.737   4.662  -4.473  1.00  0.00           H  
HETATM   79  H27 UNL     1       5.928   6.465  -0.132  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.850   4.484   0.584  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   15   53
CONECT    5    6   54   55
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   10   57
CONECT   10   11   12
CONECT   11   58
CONECT   12   13   13   59
CONECT   13   14
CONECT   14   15
CONECT   15   16   60
CONECT   16   17   17   43
CONECT   17   18   61
CONECT   18   19   20   20
CONECT   19   62
CONECT   20   21   22
CONECT   21   63
CONECT   22   23   43   43
CONECT   23   24   24   25
CONECT   25   26   27   27
CONECT   26   64
CONECT   27   28   65
CONECT   28   29   42   42
CONECT   29   30   40   66
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   67
CONECT   33   34   35   35
CONECT   34   68
CONECT   35   36   69
CONECT   36   37   38   38
CONECT   37   70
CONECT   38   39
CONECT   39   40   71   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   75
CONECT   44   45   45   52
CONECT   45   46   76
CONECT   46   47   48   48
CONECT   47   77
CONECT   48   49   50
CONECT   49   78
CONECT   50   51   52   52
CONECT   51   79
CONECT   52   80
END

HMDB0032904
     RDKit          3D
Isotheaflavin 3'-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.6852    2.5170    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.0010    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    0.7300    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.0881    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.2736    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.4959    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -3.7196    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -3.8432    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -4.8545    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -4.7935    2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -5.9479    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -3.5574    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.4181    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.1437    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.3080    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.8924   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.3007   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.8532   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.2481   -3.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.0276   -3.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -2.5835   -4.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.6179   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.8488   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.9715   -4.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.9569   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.6167   -3.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.4731   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.6556   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.2061    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    0.7885   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.5962    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.5483   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660    3.3453    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    4.2840   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    3.1959    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966    2.2543    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    2.1565    3.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    1.4620    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.4779    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.5069    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -1.5318    1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.5865   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.0403   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.7712   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    2.1985   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    2.9506   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.4335   -4.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    4.2338   -2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    4.9899   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    4.7956   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    6.0744   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    4.0499   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5785    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -1.4549    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -1.0918    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -3.0965    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -5.8208    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -6.2348    3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -3.4729    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.7319    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -1.1819   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.6671   -4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.9053   -4.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.7165   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -1.7641   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.0564    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800    2.6099   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    4.1000   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.8253    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    1.5017    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.0572    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    1.0369    3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.8581    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -1.2457    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -0.0982    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.2045   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    1.5037   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    4.6623   -4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    6.4648   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.4844    0.5838 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  1  0
 52 44  1  0
 13  6  1  0
 43 22  2  0
 40 29  1  0
 38 31  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
 19 62  1  0
 21 63  1  0
 26 64  1  0
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 29 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isotheaflavin 3'-gallic acid	Generator
5,7-Dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₃₆H₂₈O₁₆

Average Molecular Weight

716.5979

Monoisotopic Molecular Weight

716.137734848

IUPAC Name

5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)

InChI Key

GPLOTACQBREROW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Tropolone
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Tropone
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032904)

Cellular substructure

Membrane (HMDB: HMDB0032904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032904)

Source

Exogenous

Food

Food (HMDB: HMDB0032904)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0032904)

Not Available

Nutrient (HMDB: HMDB0032904)

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	0.12 g/L	ALOGPS
logP	3.03	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	69.85 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	261.327	31661259
DarkChem	[M-H]-	247.716	31661259
DeepCCS	[M+H]+	253.373	30932474
DeepCCS	[M-H]-	251.537	30932474
DeepCCS	[M-2H]-	285.571	30932474
DeepCCS	[M+Na]+	259.581	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.3	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	258.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isotheaflavin 3'-gallate	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	8743.1	Standard polar	33892256
Isotheaflavin 3'-gallate	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	5675.5	Standard non polar	33892256
Isotheaflavin 3'-gallate	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	7572.6	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 - Isotheaflavin 3'-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isotheaflavin 3'-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	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 - Isotheaflavin 3'-gallate 10V, Positive-QTOF	splash10-0gbj-0900043500-ce6e88ff32b227cf2fd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 20V, Positive-QTOF	splash10-0f79-0900021000-66b5d462b429201c3264	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 40V, Positive-QTOF	splash10-0fka-1900011000-49f355bc749a5e0f33dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 10V, Negative-QTOF	splash10-014i-0500022900-b6f036e3840b4ccca887	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 20V, Negative-QTOF	splash10-0170-0900154100-383ff8bd9da1ee6cbe55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 40V, Negative-QTOF	splash10-00or-0900000000-c9499715e20461d3070f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 10V, Positive-QTOF	splash10-014j-0000035900-6ea7033288bad928b387	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 20V, Positive-QTOF	splash10-00kb-0300093300-85a3aa12540bbae2f3b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 40V, Positive-QTOF	splash10-002k-3904065000-4d4e0ef973fed8ec1da7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 10V, Negative-QTOF	splash10-014i-0200021900-64656d074769e4345c8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 20V, Negative-QTOF	splash10-00kk-0900036200-2bb9e33a8d2984d657d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isotheaflavin 3'-gallate 40V, Negative-QTOF	splash10-00b9-0900014000-1702da92613109d3200d	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

FDB010887

KNApSAcK ID

Not Available

Chemspider ID

10751685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15624170

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Isotheaflavin 3'-gallate → (2-{1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Isotheaflavin 3'-gallate → 6-({1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4-dihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-{5-[({5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-{4-[({5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 3,4,5-trihydroxy-6-({5-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-({1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-({1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,6-dihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-[(2-{1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Isotheaflavin 3'-gallate → 6-[(2-{1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Isotheaflavin 3'-gallate → Isotheaflavin	details
Theaflavin 3,3'-digallate → Isotheaflavin 3'-gallate	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Isotheaflavin 3'-gallate → {4-[({5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid	details

Showing metabocard for Isotheaflavin 3'-gallate (HMDB0032904)

MOL for HMDB0032904 (Isotheaflavin 3'-gallate)

3D MOL for HMDB0032904 (Isotheaflavin 3'-gallate)

3D SDF for HMDB0032904 (Isotheaflavin 3'-gallate)

3D-SDF for HMDB0032904 (Isotheaflavin 3'-gallate)

PDB for HMDB0032904 (Isotheaflavin 3'-gallate)

3D PDB for HMDB0032904 (Isotheaflavin 3'-gallate)

SMILES for HMDB0032904 (Isotheaflavin 3'-gallate)

INCHI for HMDB0032904 (Isotheaflavin 3'-gallate)

Structure for HMDB0032904 (Isotheaflavin 3'-gallate)

3D Structure for HMDB0032904 (Isotheaflavin 3'-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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