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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 17:53:34 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033070

Secondary Accession Numbers

HMDB33070

Metabolite Identification

Common Name

Theaflavate A

Description

Theaflavate A, also known as theaflavic acid a, belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Theaflavate A 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 theaflavate a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavate A.

Structure

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


  Mrv0541 05061306542D          

 62 69  0  0  0  0            999 V2000
    5.8184    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    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
    3.5840   -1.0375    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
    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
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.6214    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
    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
    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
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.1573    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
    4.7896    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -2.9726    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
    4.9141   -1.5596    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
    3.8854   -0.2696    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
    4.7012   -0.1466    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
    2.5552    0.2525    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
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    2.9253    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
    4.2752    2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   -3.6176    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
   -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
    2.2538   -0.5155    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
    5.2155   -0.7916    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
    3.3710    0.3754    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
  2  1  2  0  0  0  0
 15  1  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 21 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  2  0  0  0  0
 25  4  1  0  0  0  0
 25 23  2  0  0  0  0
 26  5  2  0  0  0  0
 27 14  2  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  2  0  0  0  0
 30  6  2  0  0  0  0
 31 12  1  0  0  0  0
 32 14  1  0  0  0  0
 32 16  2  0  0  0  0
 33 11  2  0  0  0  0
 33 22  1  0  0  0  0
 34  9  1  0  0  0  0
 35 13  1  0  0  0  0
 36 20  2  0  0  0  0
 37 28  2  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 38 36  1  0  0  0  0
 39 31  2  0  0  0  0
 39 36  1  0  0  0  0
 40 15  1  0  0  0  0
 40 34  1  0  0  0  0
 41 21  1  0  0  0  0
 41 35  1  0  0  0  0
 42 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 37  1  0  0  0  0
 55 38  2  0  0  0  0
 56 39  1  0  0  0  0
 57 42  2  0  0  0  0
 58 43  2  0  0  0  0
 59 32  1  0  0  0  0
 59 40  1  0  0  0  0
 60 33  1  0  0  0  0
 60 41  1  0  0  0  0
 61 34  1  0  0  0  0
 61 42  1  0  0  0  0
 62 35  1  0  0  0  0
 62 43  1  0  0  0  0
M  END

HMDB0033070
     RDKit          3D
Theaflavate A
 94101  0  0  0  0  0  0  0  0999 V2000
   -3.5059   -1.8759   -1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.3481   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.1192   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.5684   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    1.8090   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2904   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    2.6210   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    3.0375   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558    3.3881   -4.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874    3.1086   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    3.5274   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    2.7639   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.3492   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    1.9865    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.1051    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    0.0244    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.5138    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866   -1.5226    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -2.0063    3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -3.0322    4.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.4826    3.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.9710    4.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -0.4778    2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.0783   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.2783   -1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -4.0791   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -5.2575   -3.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -3.8250   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -4.7412   -2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.6692   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -2.6300   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -3.7128   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.5688   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -1.5405   -2.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.5383   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.5051   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    0.6392    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    1.4600   -1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.2098   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    2.3352   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    3.1131   -3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    3.2460   -5.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    3.7662   -3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    3.6380   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    4.2633   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    2.8535   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.6907    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.4679    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    0.6651    1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.3879    2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.8653    3.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.4665    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.0091    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -1.8176    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -2.2985    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425   -2.1187    3.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067   -2.9324    4.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -1.5933    4.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663   -1.8713    5.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7668    4.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.5892   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.4857   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.0306   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.4945   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.6206   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    2.5624   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110    3.6941   -4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949    3.5950   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    2.8136    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    1.6874    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350   -0.1675    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952   -1.9471    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -3.3929    5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.5670    4.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -0.0799    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -3.6447   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -5.5603   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -3.6829   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.7286   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.2979   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.4894    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.8199   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.8029   -5.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    4.3790   -3.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    4.8330   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    3.6011    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.7935    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.8086    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -0.7646    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -2.8961    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -3.2210    4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.4413    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3754    5.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.8887    0.1743 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
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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M  END


  Mrv0541 05061306542D          

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M  END
> <DATABASE_ID>
HMDB0033070

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53-54,56H,9,13H2,(H,52,55)

> <INCHI_KEY>
KGGRZHUCKSNYST-UHFFFAOYSA-N

> <FORMULA>
C43H32O19

> <MOLECULAR_WEIGHT>
852.7028

> <EXACT_MASS>
852.153778842

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
83.7920638425558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 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]annulene-8-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
6.381901245333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.26030339262513

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.684712647715509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.814583809368025

> <JCHEM_POLAR_SURFACE_AREA>
330.89000000000004

> <JCHEM_REFRACTIVITY>
213.31810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033070
     RDKit          3D
Theaflavate A
 94101  0  0  0  0  0  0  0  0999 V2000
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   -2.4588   -1.3481   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.1192   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.5684   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    1.8090   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2904   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4558    3.3881   -4.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874    3.1086   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    3.5274   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1904    3.2460   -5.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    3.7662   -3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    3.6380   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8605    2.6907    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.4679    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7795   -0.4665    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.0091    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9425   -2.1187    3.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067   -2.9324    4.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3663   -1.8713    5.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7668    4.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.5892   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.4857   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.0306   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.4945   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.6206   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    2.5624   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110    3.6941   -4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949    3.5950   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    2.8136    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    1.6874    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350   -0.1675    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952   -1.9471    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -3.3929    5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.5670    4.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -0.0799    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -3.6447   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -5.5603   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -3.6829   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.7286   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.2979   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.4894    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.8199   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.8029   -5.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    4.3790   -3.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    4.8330   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    3.6011    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.7935    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.8086    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -0.7646    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -2.8961    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -3.2210    4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.4413    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3754    5.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.8887    0.1743 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
  8  9  1  0
  8 10  2  0
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  2 24  1  0
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 43 44  1  0
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 23 16  1  0
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 62 94  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      10.861   1.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.424   2.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.378   2.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.088  -4.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.898  -0.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.564   1.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.690  -1.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.133  -4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.338   1.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.650  -3.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.564  -0.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.463   4.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.941   3.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.048  -5.778   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.571  -5.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.232  -0.017   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.898   2.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.173  -2.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.232   1.523   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.776  -0.274   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.231  -0.787   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.026   5.461   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.980   5.001   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.485  -7.212   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.531  -6.753   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.565  -0.787   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.898   3.833   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.565   2.293   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.231  -2.327   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.736  -1.478   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1   23                                                       
CONECT    3   17   20                                                       
CONECT    4   15   25                                                       
CONECT    5   16   26                                                       
CONECT    6   17   30                                                       
CONECT    7   18   28                                                       
CONECT    8   18   29                                                       
CONECT    9   16   34                                                       
CONECT   10   19   24                                                       
CONECT   11   19   33                                                       
CONECT   12   21   31                                                       
CONECT   13   22   35                                                       
CONECT   14   27   32                                                       
CONECT   15    1    4   40                                                  
CONECT   16    5    9   32                                                  
CONECT   17    3    6   42                                                  
CONECT   18    7    8   43                                                  
CONECT   19   10   11   44                                                  
CONECT   20    3   21   36                                                  
CONECT   21   12   20   41                                                  
CONECT   22   13   24   33                                                  
CONECT   23    2   25   45                                                  
CONECT   24   10   22   46                                                  
CONECT   25    4   23   47                                                  
CONECT   26    5   27   48                                                  
CONECT   27   14   26   49                                                  
CONECT   28    7   37   50                                                  
CONECT   29    8   37   51                                                  
CONECT   30    6   38   52                                                  
CONECT   31   12   39   53                                                  
CONECT   32   14   16   59                                                  
CONECT   33   11   22   60                                                  
CONECT   34    9   40   61                                                  
CONECT   35   13   41   62                                                  
CONECT   36   20   38   39                                                  
CONECT   37   28   29   54                                                  
CONECT   38   30   36   55                                                  
CONECT   39   31   36   56                                                  
CONECT   40   15   34   59                                                  
CONECT   41   21   35   60                                                  
CONECT   42   17   57   61                                                  
CONECT   43   18   58   62                                                  
CONECT   44   19                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   39                                                            
CONECT   57   42                                                            
CONECT   58   43                                                            
CONECT   59   32   40                                                       
CONECT   60   33   41                                                       
CONECT   61   34   42                                                       
CONECT   62   35   43                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0033070
HETATM    1  O1  UNL     1      -3.506  -1.876  -1.580  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.459  -1.348  -1.122  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.611  -0.119  -0.527  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.810   0.568  -0.393  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.709   1.809  -1.318  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.117   2.290  -1.463  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.599   2.621  -2.698  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.914   3.038  -2.768  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.456   3.388  -4.010  1.00  0.00           O  
HETATM   10  C7  UNL     1      -7.687   3.109  -1.627  1.00  0.00           C  
HETATM   11  O4  UNL     1      -8.987   3.527  -1.756  1.00  0.00           O  
HETATM   12  C8  UNL     1      -7.164   2.764  -0.381  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.864   2.349  -0.291  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.243   1.986   0.881  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.125   1.105   0.957  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.462   0.024   1.907  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.729  -0.514   1.955  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.987  -1.523   2.860  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.030  -2.006   3.710  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.314  -3.032   4.624  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.763  -1.483   3.676  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.792  -1.971   4.536  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.512  -0.478   2.773  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.218  -2.078  -1.268  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.249  -3.278  -1.943  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.196  -4.079  -2.378  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.526  -5.258  -3.009  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.147  -3.825  -2.247  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.954  -4.741  -2.580  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.764  -2.669  -1.787  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.107  -2.630  -2.088  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.627  -3.713  -2.792  1.00  0.00           O  
HETATM   33  C23 UNL     1       3.888  -1.569  -1.706  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.267  -1.540  -2.020  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.304  -0.538  -1.015  1.00  0.00           C  
HETATM   36  C25 UNL     1       1.960  -0.505  -0.674  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.364   0.639   0.030  1.00  0.00           C  
HETATM   38  O12 UNL     1       0.868   1.460  -1.070  1.00  0.00           O  
HETATM   39  C27 UNL     1       1.681   2.210  -1.871  1.00  0.00           C  
HETATM   40  C28 UNL     1       1.493   2.335  -3.234  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.368   3.113  -3.958  1.00  0.00           C  
HETATM   42  O13 UNL     1       2.190   3.246  -5.319  1.00  0.00           O  
HETATM   43  C30 UNL     1       3.432   3.766  -3.318  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.609   3.638  -1.979  1.00  0.00           C  
HETATM   45  O14 UNL     1       4.651   4.263  -1.277  1.00  0.00           O  
HETATM   46  C32 UNL     1       2.728   2.853  -1.244  1.00  0.00           C  
HETATM   47  C33 UNL     1       2.861   2.691   0.213  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.360   1.468   0.831  1.00  0.00           C  
HETATM   49  O15 UNL     1       3.410   0.665   1.307  1.00  0.00           O  
HETATM   50  C35 UNL     1       3.662   0.388   2.617  1.00  0.00           C  
HETATM   51  O16 UNL     1       2.927   0.865   3.514  1.00  0.00           O  
HETATM   52  C36 UNL     1       4.779  -0.467   3.037  1.00  0.00           C  
HETATM   53  C37 UNL     1       5.614  -1.009   2.062  1.00  0.00           C  
HETATM   54  C38 UNL     1       6.673  -1.818   2.368  1.00  0.00           C  
HETATM   55  O17 UNL     1       7.434  -2.298   1.318  1.00  0.00           O  
HETATM   56  C39 UNL     1       6.942  -2.119   3.682  1.00  0.00           C  
HETATM   57  O18 UNL     1       8.007  -2.932   4.004  1.00  0.00           O  
HETATM   58  C40 UNL     1       6.130  -1.593   4.667  1.00  0.00           C  
HETATM   59  O19 UNL     1       6.366  -1.871   5.993  1.00  0.00           O  
HETATM   60  C41 UNL     1       5.047  -0.767   4.350  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.209  -1.589  -1.076  1.00  0.00           C  
HETATM   62  C43 UNL     1      -0.118  -1.486  -0.682  1.00  0.00           C  
HETATM   63  H1  UNL     1      -4.695   0.031  -0.789  1.00  0.00           H  
HETATM   64  H2  UNL     1      -3.254   1.495  -2.272  1.00  0.00           H  
HETATM   65  H3  UNL     1      -3.144   2.621  -0.835  1.00  0.00           H  
HETATM   66  H4  UNL     1      -4.981   2.562  -3.590  1.00  0.00           H  
HETATM   67  H5  UNL     1      -8.411   3.694  -4.090  1.00  0.00           H  
HETATM   68  H6  UNL     1      -9.595   3.595  -0.956  1.00  0.00           H  
HETATM   69  H7  UNL     1      -7.759   2.814   0.528  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.246   1.687   1.367  1.00  0.00           H  
HETATM   71  H9  UNL     1      -6.535  -0.168   1.301  1.00  0.00           H  
HETATM   72  H10 UNL     1      -6.995  -1.947   2.899  1.00  0.00           H  
HETATM   73  H11 UNL     1      -4.621  -3.393   5.255  1.00  0.00           H  
HETATM   74  H12 UNL     1      -1.867  -1.567   4.489  1.00  0.00           H  
HETATM   75  H13 UNL     1      -2.497  -0.080   2.765  1.00  0.00           H  
HETATM   76  H14 UNL     1      -2.234  -3.645  -2.164  1.00  0.00           H  
HETATM   77  H15 UNL     1      -1.472  -5.560  -3.167  1.00  0.00           H  
HETATM   78  H16 UNL     1       4.623  -3.683  -3.015  1.00  0.00           H  
HETATM   79  H17 UNL     1       5.783  -0.729  -1.714  1.00  0.00           H  
HETATM   80  H18 UNL     1       3.912   0.298  -0.742  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.450   0.489   0.607  1.00  0.00           H  
HETATM   82  H20 UNL     1       0.657   1.820  -3.725  1.00  0.00           H  
HETATM   83  H21 UNL     1       1.454   2.803  -5.809  1.00  0.00           H  
HETATM   84  H22 UNL     1       4.112   4.379  -3.905  1.00  0.00           H  
HETATM   85  H23 UNL     1       5.286   4.833  -1.836  1.00  0.00           H  
HETATM   86  H24 UNL     1       2.377   3.601   0.699  1.00  0.00           H  
HETATM   87  H25 UNL     1       3.959   2.794   0.443  1.00  0.00           H  
HETATM   88  H26 UNL     1       1.831   1.809   1.799  1.00  0.00           H  
HETATM   89  H27 UNL     1       5.395  -0.765   1.036  1.00  0.00           H  
HETATM   90  H28 UNL     1       8.227  -2.896   1.451  1.00  0.00           H  
HETATM   91  H29 UNL     1       8.299  -3.221   4.910  1.00  0.00           H  
HETATM   92  H30 UNL     1       7.093  -2.441   6.357  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.437  -0.375   5.126  1.00  0.00           H  
HETATM   94  H32 UNL     1      -0.265  -0.889   0.174  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   15   63
CONECT    5    6   64   65
CONECT    6    7    7   13
CONECT    7    8   66
CONECT    8    9   10   10
CONECT    9   67
CONECT   10   11   12
CONECT   11   68
CONECT   12   13   13   69
CONECT   13   14
CONECT   14   15
CONECT   15   16   70
CONECT   16   17   17   23
CONECT   17   18   71
CONECT   18   19   19   72
CONECT   19   20   21
CONECT   20   73
CONECT   21   22   23   23
CONECT   22   74
CONECT   23   75
CONECT   24   25   62   62
CONECT   25   26   26   76
CONECT   26   27   28
CONECT   27   77
CONECT   28   29   29   30
CONECT   30   31   31   61
CONECT   31   32   33
CONECT   32   78
CONECT   33   34   35   35
CONECT   34   79
CONECT   35   36   80
CONECT   36   37   61   61
CONECT   37   38   48   81
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41   82
CONECT   41   42   43   43
CONECT   42   83
CONECT   43   44   84
CONECT   44   45   46   46
CONECT   45   85
CONECT   46   47
CONECT   47   48   86   87
CONECT   48   49   88
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53   53   60
CONECT   53   54   89
CONECT   54   55   56   56
CONECT   55   90
CONECT   56   57   58
CONECT   57   91
CONECT   58   59   60   60
CONECT   59   92
CONECT   60   93
CONECT   61   62
CONECT   62   94
END

HMDB0033070
     RDKit          3D
Theaflavate A
 94101  0  0  0  0  0  0  0  0999 V2000
   -3.5059   -1.8759   -1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.3481   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.1192   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.5684   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    1.8090   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2904   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    2.6210   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    3.0375   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558    3.3881   -4.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874    3.1086   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    3.5274   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    2.7639   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.3492   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    1.9865    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.1051    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    0.0244    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.5138    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866   -1.5226    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -2.0063    3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -3.0322    4.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.4826    3.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.9710    4.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -0.4778    2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.0783   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.2783   -1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -4.0791   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -5.2575   -3.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -3.8250   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -4.7412   -2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.6692   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -2.6300   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -3.7128   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.5688   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -1.5405   -2.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.5383   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.5051   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    0.6392    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    1.4600   -1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.2098   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    2.3352   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    3.1131   -3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    3.2460   -5.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    3.7662   -3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    3.6380   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    4.2633   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    2.8535   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.6907    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.4679    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    0.6651    1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.3879    2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.8653    3.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.4665    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.0091    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -1.8176    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -2.2985    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425   -2.1187    3.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067   -2.9324    4.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -1.5933    4.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663   -1.8713    5.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.7668    4.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.5892   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.4857   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.0306   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.4945   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.6206   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    2.5624   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110    3.6941   -4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949    3.5950   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    2.8136    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    1.6874    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350   -0.1675    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952   -1.9471    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -3.3929    5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.5670    4.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -0.0799    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -3.6447   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -5.5603   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -3.6829   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.7286   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.2979   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.4894    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.8199   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.8029   -5.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    4.3790   -3.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    4.8330   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    3.6011    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.7935    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.8086    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -0.7646    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -2.8961    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -3.2210    4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.4413    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.3754    5.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.8887    0.1743 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
  8  9  1  0
  8 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  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 36 61  2  0
 61 62  1  0
 15  4  1  0
 23 16  1  0
 62 24  2  0
 13  6  1  0
 61 30  1  0
 48 37  1  0
 60 52  1  0
 46 39  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  7 66  1  0
  9 67  1  0
 11 68  1  0
 12 69  1  0
 15 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 32 78  1  0
 34 79  1  0
 35 80  1  0
 37 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 45 85  1  0
 47 86  1  0
 47 87  1  0
 48 88  1  0
 53 89  1  0
 55 90  1  0
 57 91  1  0
 59 92  1  0
 60 93  1  0
 62 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Theaflavic acid a	Generator
2-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 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]annulene-8-carboxylic acid	HMDB

Chemical Formula

C₄₃H₃₂O₁₉

Average Molecular Weight

852.7028

Monoisotopic Molecular Weight

852.153778842

IUPAC Name

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 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]annulene-8-carboxylate

Traditional Name

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylate

CAS Registry Number

152542-70-6

SMILES

OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53-54,56H,9,13H2,(H,52,55)

InChI Key

KGGRZHUCKSNYST-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
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Tropolone
Benzenetriol
Benzoic acid or derivatives
Tropone
Catechol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033070)
Cell membrane (HMDB: HMDB0033070)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033070)

Source

Exogenous

Exogenous (HMDB: HMDB0033070)

Food

Food (HMDB: HMDB0033070)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0033070)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033070)

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	0.0032 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.98	ALOGPS
logP	6.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	330.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	213.32 m³·mol⁻¹	ChemAxon
Polarizability	83.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	268.414	30932474
DeepCCS	[M-H]-	266.519	30932474
DeepCCS	[M-2H]-	300.431	30932474
DeepCCS	[M+Na]+	274.451	30932474
AllCCS	[M+H]+	271.3	32859911
AllCCS	[M+H-H2O]+	271.4	32859911
AllCCS	[M+NH4]+	271.2	32859911
AllCCS	[M+Na]+	271.2	32859911
AllCCS	[M-H]-	253.5	32859911
AllCCS	[M+Na-2H]-	256.7	32859911
AllCCS	[M+HCOO]-	260.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.53 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9902 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	74.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2613.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	125.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	100.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	986.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	669.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	817.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	904.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	549.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2006.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	419.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	440.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theaflavate A	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	10128.6	Standard polar	33892256
Theaflavate A	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	6637.9	Standard non polar	33892256
Theaflavate A	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	8689.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 10V, Positive-QTOF	splash10-000i-0910010020-73dd3e70d78de1897474	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 20V, Positive-QTOF	splash10-0079-0900000000-75c8629c8ce8a6dc4ebc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 40V, Positive-QTOF	splash10-0079-2900000000-e5d42cca16e97425b32a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 10V, Negative-QTOF	splash10-0udi-0510031190-7a0936644b6071d77fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 20V, Negative-QTOF	splash10-02dr-0910051730-b730837e0424d2d35208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 40V, Negative-QTOF	splash10-00or-0900010000-d2ccd7530f935cb7e2d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 10V, Positive-QTOF	splash10-0ul0-0040014290-8717009f297ebcf30cd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 20V, Positive-QTOF	splash10-0w29-0851053690-c2cd9917f3ffa334c822	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 40V, Positive-QTOF	splash10-05tk-0950000520-f0b01669f7a4f7dbbf63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 10V, Negative-QTOF	splash10-0udi-0000002090-029241cadc186f187f3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 20V, Negative-QTOF	splash10-0ugi-0710011290-0df105af280d8e3f6e3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate A 40V, Negative-QTOF	splash10-05rr-0610000950-9b01f725189ff1e0a287	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011064

KNApSAcK ID

C00057917

Chemspider ID

35013538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751367

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833161

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. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Theaflavate A → 6,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 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]annulene-8-carboxylate	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

Theaflavate A → 6-[4-(3-{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]annulene-8-carbonyloxy}-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate A → 6-[5-(3-{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]annulene-8-carbonyloxy}-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-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

Theaflavate A → Epitheaflavic acid 3'-gallate	details
Theaflavate A → Theaflavate B	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

Theaflavate A → [5-(3-{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]annulene-8-carbonyloxy}-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid	details

Showing metabocard for Theaflavate A (HMDB0033070)

MOL for HMDB0033070 (Theaflavate A)

3D MOL for HMDB0033070 (Theaflavate A)

3D SDF for HMDB0033070 (Theaflavate A)

3D-SDF for HMDB0033070 (Theaflavate A)

PDB for HMDB0033070 (Theaflavate A)

3D PDB for HMDB0033070 (Theaflavate A)

SMILES for HMDB0033070 (Theaflavate A)

INCHI for HMDB0033070 (Theaflavate A)

Structure for HMDB0033070 (Theaflavate A)

3D Structure for HMDB0033070 (Theaflavate A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions