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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:30:42 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035504

Secondary Accession Numbers

HMDB35504

Metabolite Identification

Common Name

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin

Description

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin has been detected, but not quantified in, fruits. This could make epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin.

Structure

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


  Mrv0541 05061308312D          

 63 72  0  0  0  0            999 V2000
    4.8989   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    3.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    5.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -4.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    5.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -2.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -4.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    3.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -2.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -2.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 15  1  1  0  0  0  0
 15  7  2  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 20  2  0  0  0  0
 25  8  1  0  0  0  0
 25 21  2  0  0  0  0
 26  9  1  0  0  0  0
 26 22  2  0  0  0  0
 27 10  1  0  0  0  0
 28 14  2  0  0  0  0
 29 12  1  0  0  0  0
 30 11  2  0  0  0  0
 31 14  1  0  0  0  0
 32 13  1  0  0  0  0
 33 27  2  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35 31  2  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 34  2  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 41 15  1  0  0  0  0
 41 29  1  0  0  0  0
 42 16  1  0  0  0  0
 42 40  1  0  0  0  0
 43 19  2  0  0  0  0
 43 36  1  0  0  0  0
 44 38  1  0  0  0  0
 45 17  1  0  0  0  0
 45 44  1  0  0  0  0
 46 18  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 54 27  1  0  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 57 39  1  0  0  0  0
 58 40  1  0  0  0  0
 59 44  1  0  0  0  0
 60 30  1  0  0  0  0
 60 42  1  0  0  0  0
 61 41  1  0  0  0  0
 61 43  1  0  0  0  0
 62 31  1  0  0  0  0
 62 45  1  0  0  0  0
 63 32  1  0  0  0  0
 63 45  1  0  0  0  0
M  END

HMDB0035504
     RDKit          3D
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin
 99108  0  0  0  0  0  0  0  0999 V2000
   -4.8513   -0.0941   -5.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.2929   -4.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.5235   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.3869   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.2047   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -0.6253   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.4702   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.2893   -3.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -2.4853   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -2.7476    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   -3.3250    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -4.2699    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655   -4.8308    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -4.4736    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -5.0371    2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -3.5478    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -3.1555    4.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.9896    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.3977    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.6759    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8262   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.3298    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    1.4966    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.6222    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    2.5652    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.5282    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.3971    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.2961    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.8132    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.2486    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.5036   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    2.7863   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    3.0475   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    2.0693   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    2.4515   -3.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.8160   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.5460   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.7632   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -1.4997   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -2.9415   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -3.9316   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -5.2972   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -5.6589    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -7.0329    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -4.6920    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -5.0952    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.3631    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.0914   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.3163   -1.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.2628   -2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    3.7530   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.7025    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    4.8996    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    5.1548    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    6.2912    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    7.2014    2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    8.3322    3.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    6.9881    3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    7.9474    3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    5.8472    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.6663    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.4037    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    2.4494    2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.5211   -5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    1.3221   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.9414   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.9655   -3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -3.3906   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -4.5280   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -5.5645    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959   -5.7136    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -3.5240    4.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -2.2568    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.6744    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.1454    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.6720   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    2.4832    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    3.5011    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.6681   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.2809    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    4.0511   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.8577   -4.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -1.1513    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -3.6842   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -6.0170   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -7.4110    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -6.0419    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -2.5895    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -1.9375   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -0.3502   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.8532   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.1689   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308312D          

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M  END
> <DATABASE_ID>
HMDB0035504

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2

> <INCHI_KEY>
SSOWHRNCDFFKAK-UHFFFAOYSA-N

> <FORMULA>
C45H36O18

> <MOLECULAR_WEIGHT>
864.7565

> <EXACT_MASS>
864.190164348

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
83.45638896202661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.911170094999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.03769673085981

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.623225786017494

> <JCHEM_PKA_STRONGEST_BASIC>
-5.009563098221279

> <JCHEM_POLAR_SURFACE_AREA>
320.14000000000004

> <JCHEM_REFRACTIVITY>
216.70460000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035504
     RDKit          3D
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin
 99108  0  0  0  0  0  0  0  0999 V2000
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    5.1524   -1.0914   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.3163   -1.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.2628   -2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    3.7530   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.7025    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    4.8996    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    5.1548    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    6.2912    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    7.2014    2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    8.3322    3.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    6.9881    3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    7.9474    3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    5.8472    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.6663    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.4037    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    2.4494    2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.5211   -5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    1.3221   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.9414   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.9655   -3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -3.3906   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -4.5280   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -5.5645    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959   -5.7136    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -3.5240    4.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -2.2568    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.6744    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.1454    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.6720   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    2.4832    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    3.5011    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.6681   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.2809    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    4.0511   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.8577   -4.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -1.1513    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -3.6842   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -6.0170   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -7.4110    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -6.0419    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -2.5895    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -1.9375   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -0.3502   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.8532   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.1689   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    4.4284    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    6.3949    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    8.4744    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    7.7938    4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    5.7022    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.2257    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.8285    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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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       9.145  -6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.563   6.469   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.962  -1.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.649  -5.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.741   7.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.462  -0.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.572  -3.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.846   8.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.568  -3.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.047   3.554   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.138   6.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.633  -7.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.051  -5.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.613  -0.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.106  -5.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.115   6.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.452  -2.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.316   5.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.594  -6.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.114  -4.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.472   8.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.515  -2.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.090  -6.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.076  -3.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.024   9.502   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.068  -3.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.599   3.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.883   0.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.136  -6.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.690   5.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.166  -1.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.517  -3.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.421   4.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.704   1.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.013  -0.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.021  -3.573   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.973   3.495   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.568  -1.342   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.744   1.454   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.206   4.487   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.602  -5.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.064   6.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.060  -4.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.778  -3.197   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.568  -3.185   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.764   5.596   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.618  -4.194   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.651   9.968   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.015  -1.654   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.292  -7.956   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.541  -1.919   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.755  11.018   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.121  -4.602   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.330   1.513   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.563   0.453   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.627  -8.579   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.976   3.049   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.653   3.961   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.684  -1.633   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.511   6.528   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.564  -4.380   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.689  -1.702   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.354  -4.800   0.000  0.00  0.00           O+0
CONECT    1    4   15                                                       
CONECT    2    5   16                                                       
CONECT    3    6   17                                                       
CONECT    4    1   20                                                       
CONECT    5    2   21                                                       
CONECT    6    3   22                                                       
CONECT    7   15   24                                                       
CONECT    8   16   25                                                       
CONECT    9   17   26                                                       
CONECT   10   18   27                                                       
CONECT   11   18   30                                                       
CONECT   12   19   29                                                       
CONECT   13   23   32                                                       
CONECT   14   28   31                                                       
CONECT   15    1    7   41                                                  
CONECT   16    2    8   42                                                  
CONECT   17    3    9   45                                                  
CONECT   18   10   11   46                                                  
CONECT   19   12   23   43                                                  
CONECT   20    4   24   47                                                  
CONECT   21    5   25   48                                                  
CONECT   22    6   26   49                                                  
CONECT   23   13   19   50                                                  
CONECT   24    7   20   51                                                  
CONECT   25    8   21   52                                                  
CONECT   26    9   22   53                                                  
CONECT   27   10   33   54                                                  
CONECT   28   14   34   55                                                  
CONECT   29   12   41   56                                                  
CONECT   30   11   33   60                                                  
CONECT   31   14   35   62                                                  
CONECT   32   13   36   63                                                  
CONECT   33   27   30   37                                                  
CONECT   34   28   37   39                                                  
CONECT   35   31   38   39                                                  
CONECT   36   32   38   43                                                  
CONECT   37   33   34   40                                                  
CONECT   38   35   36   44                                                  
CONECT   39   34   35   57                                                  
CONECT   40   37   42   58                                                  
CONECT   41   15   29   61                                                  
CONECT   42   16   40   60                                                  
CONECT   43   19   36   61                                                  
CONECT   44   38   45   59                                                  
CONECT   45   17   44   62   63                                             
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   44                                                            
CONECT   60   30   42                                                       
CONECT   61   41   43                                                       
CONECT   62   31   45                                                       
CONECT   63   32   45                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  144    0
END

COMPND    HMDB0035504
HETATM    1  O1  UNL     1      -4.851  -0.094  -5.452  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.330  -0.293  -4.162  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.335   0.524  -3.678  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.790   0.387  -2.448  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.780   1.205  -1.946  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.246  -0.625  -1.612  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.237  -1.470  -2.044  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.774  -1.289  -3.332  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.707  -2.485  -1.239  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.130  -2.748   0.054  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.260  -3.325   0.841  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.106  -4.270   0.246  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.165  -4.831   0.915  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.433  -4.474   2.218  1.00  0.00           C  
HETATM   15  O4  UNL     1      -8.514  -5.037   2.917  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.619  -3.548   2.827  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.856  -3.155   4.157  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.553  -2.990   2.141  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.692  -1.398   0.656  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.869  -0.676   0.765  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.672  -0.826  -0.272  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.919   0.330   0.252  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.571   1.497   0.617  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.942   1.622   0.497  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.855   2.565   1.107  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.489   2.528   1.255  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.189   1.397   0.905  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.551   0.296   0.400  1.00  0.00           C  
HETATM   29  O8  UNL     1       0.193  -0.813   0.068  1.00  0.00           O  
HETATM   30  C22 UNL     1       1.690   1.249   1.016  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.356   1.504  -0.281  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.260   2.786  -0.783  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.847   3.047  -1.996  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.537   2.069  -2.737  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.089   2.451  -3.953  1.00  0.00           O  
HETATM   36  C27 UNL     1       3.629   0.816  -2.236  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.029   0.546  -0.998  1.00  0.00           C  
HETATM   38  O10 UNL     1       3.176  -0.763  -0.560  1.00  0.00           O  
HETATM   39  C29 UNL     1       4.386  -1.500  -0.771  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.221  -2.942  -0.508  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.597  -3.932  -1.363  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.448  -5.297  -1.064  1.00  0.00           C  
HETATM   43  C33 UNL     1       3.900  -5.659   0.140  1.00  0.00           C  
HETATM   44  O11 UNL     1       3.785  -7.033   0.365  1.00  0.00           O  
HETATM   45  C34 UNL     1       3.505  -4.692   1.036  1.00  0.00           C  
HETATM   46  O12 UNL     1       2.957  -5.095   2.238  1.00  0.00           O  
HETATM   47  C35 UNL     1       3.665  -3.363   0.713  1.00  0.00           C  
HETATM   48  C36 UNL     1       5.152  -1.091  -1.949  1.00  0.00           C  
HETATM   49  O13 UNL     1       6.298  -0.316  -1.592  1.00  0.00           O  
HETATM   50  C37 UNL     1       4.358  -0.263  -2.951  1.00  0.00           C  
HETATM   51  O14 UNL     1       1.585   3.753  -0.047  1.00  0.00           O  
HETATM   52  C38 UNL     1       1.575   3.702   1.392  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.266   4.900   1.867  1.00  0.00           C  
HETATM   54  C40 UNL     1       3.589   5.155   1.592  1.00  0.00           C  
HETATM   55  C41 UNL     1       4.254   6.291   2.042  1.00  0.00           C  
HETATM   56  C42 UNL     1       3.555   7.201   2.796  1.00  0.00           C  
HETATM   57  O15 UNL     1       4.212   8.332   3.244  1.00  0.00           O  
HETATM   58  C43 UNL     1       2.209   6.988   3.103  1.00  0.00           C  
HETATM   59  O16 UNL     1       1.568   7.947   3.866  1.00  0.00           O  
HETATM   60  C44 UNL     1       1.606   5.847   2.631  1.00  0.00           C  
HETATM   61  O17 UNL     1       0.190   3.666   1.769  1.00  0.00           O  
HETATM   62  C45 UNL     1       2.143   2.404   1.921  1.00  0.00           C  
HETATM   63  O18 UNL     1       3.526   2.449   2.014  1.00  0.00           O  
HETATM   64  H1  UNL     1      -5.643   0.521  -5.588  1.00  0.00           H  
HETATM   65  H2  UNL     1      -2.966   1.322  -4.323  1.00  0.00           H  
HETATM   66  H3  UNL     1      -1.452   1.941  -2.567  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.552  -1.965  -3.653  1.00  0.00           H  
HETATM   68  H5  UNL     1      -3.259  -3.391  -0.017  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.862  -4.528  -0.787  1.00  0.00           H  
HETATM   70  H7  UNL     1      -7.796  -5.564   0.406  1.00  0.00           H  
HETATM   71  H8  UNL     1      -9.096  -5.714   2.449  1.00  0.00           H  
HETATM   72  H9  UNL     1      -7.601  -3.524   4.697  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.916  -2.257   2.635  1.00  0.00           H  
HETATM   74  H11 UNL     1      -3.260  -1.674   1.648  1.00  0.00           H  
HETATM   75  H12 UNL     1      -5.682  -1.145   0.527  1.00  0.00           H  
HETATM   76  H13 UNL     1      -1.924  -1.672  -0.424  1.00  0.00           H  
HETATM   77  H14 UNL     1      -4.378   2.483   0.770  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.361   3.501   1.402  1.00  0.00           H  
HETATM   79  H16 UNL     1      -0.060  -1.668  -0.288  1.00  0.00           H  
HETATM   80  H17 UNL     1       1.938   0.281   1.471  1.00  0.00           H  
HETATM   81  H18 UNL     1       2.769   4.051  -2.385  1.00  0.00           H  
HETATM   82  H19 UNL     1       4.597   1.858  -4.577  1.00  0.00           H  
HETATM   83  H20 UNL     1       5.010  -1.151   0.134  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.020  -3.684  -2.324  1.00  0.00           H  
HETATM   85  H22 UNL     1       4.782  -6.017  -1.815  1.00  0.00           H  
HETATM   86  H23 UNL     1       3.408  -7.411   1.196  1.00  0.00           H  
HETATM   87  H24 UNL     1       2.817  -6.042   2.530  1.00  0.00           H  
HETATM   88  H25 UNL     1       3.353  -2.590   1.414  1.00  0.00           H  
HETATM   89  H26 UNL     1       5.573  -1.938  -2.490  1.00  0.00           H  
HETATM   90  H27 UNL     1       6.349  -0.350  -0.611  1.00  0.00           H  
HETATM   91  H28 UNL     1       3.637  -0.853  -3.537  1.00  0.00           H  
HETATM   92  H29 UNL     1       5.087   0.169  -3.651  1.00  0.00           H  
HETATM   93  H30 UNL     1       4.141   4.428   0.987  1.00  0.00           H  
HETATM   94  H31 UNL     1       5.301   6.395   1.765  1.00  0.00           H  
HETATM   95  H32 UNL     1       5.168   8.474   3.022  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.596   7.794   4.085  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.561   5.702   2.884  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.684   2.226   2.934  1.00  0.00           H  
HETATM   99  H36 UNL     1       3.720   2.828   2.927  1.00  0.00           H  
CONECT    1    2   64
CONECT    2    3    3    8
CONECT    3    4   65
CONECT    4    5    6    6
CONECT    5   66
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   19   68
CONECT   11   12   12   18
CONECT   12   13   69
CONECT   13   14   14   70
CONECT   14   15   16
CONECT   15   71
CONECT   16   17   18   18
CONECT   17   72
CONECT   18   73
CONECT   19   20   21   74
CONECT   20   75
CONECT   21   22   76
CONECT   22   23   23   28
CONECT   23   24   25
CONECT   24   77
CONECT   25   26   26   78
CONECT   26   27   61
CONECT   27   28   28   30
CONECT   28   29
CONECT   29   79
CONECT   30   31   62   80
CONECT   31   32   32   37
CONECT   32   33   51
CONECT   33   34   34   81
CONECT   34   35   36
CONECT   35   82
CONECT   36   37   37   50
CONECT   37   38
CONECT   38   39
CONECT   39   40   48   83
CONECT   40   41   41   47
CONECT   41   42   84
CONECT   42   43   43   85
CONECT   43   44   45
CONECT   44   86
CONECT   45   46   47   47
CONECT   46   87
CONECT   47   88
CONECT   48   49   50   89
CONECT   49   90
CONECT   50   91   92
CONECT   51   52
CONECT   52   53   61   62
CONECT   53   54   54   60
CONECT   54   55   93
CONECT   55   56   56   94
CONECT   56   57   58
CONECT   57   95
CONECT   58   59   60   60
CONECT   59   96
CONECT   60   97
CONECT   62   63   98
CONECT   63   99
END

HMDB0035504
     RDKit          3D
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin
 99108  0  0  0  0  0  0  0  0999 V2000
   -4.8513   -0.0941   -5.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.2929   -4.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.5235   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.3869   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.2047   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -0.6253   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.4702   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.2893   -3.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -2.4853   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -2.7476    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   -3.3250    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -4.2699    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655   -4.8308    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -4.4736    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -5.0371    2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -3.5478    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -3.1555    4.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.9896    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.3977    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.6759    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8262   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.3298    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    1.4966    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.6222    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    2.5652    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.5282    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.3971    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.2961    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.8132    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.2486    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.5036   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    2.7863   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    3.0475   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    2.0693   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    2.4515   -3.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.8160   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.5460   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.7632   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -1.4997   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -2.9415   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -3.9316   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -5.2972   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -5.6589    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -7.0329    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -4.6920    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -5.0952    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.3631    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.0914   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -0.3163   -1.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.2628   -2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    3.7530   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.7025    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    4.8996    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    5.1548    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    6.2912    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    7.2014    2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    8.3322    3.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    6.9881    3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    7.9474    3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    5.8472    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.6663    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.4037    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    2.4494    2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.5211   -5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    1.3221   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.9414   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.9655   -3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -3.3906   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -4.5280   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -5.5645    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959   -5.7136    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -3.5240    4.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -2.2568    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.6744    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.1454    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.6720   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    2.4832    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    3.5011    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.6681   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.2809    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    4.0511   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.8577   -4.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -1.1513    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -3.6842   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -6.0170   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -7.4110    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -6.0419    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -2.5895    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -1.9375   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -0.3502   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.8532   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.1689   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    4.4284    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    6.3949    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    8.4744    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    7.7938    4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    5.7022    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.2257    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.8285    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
 48 49  1  0
 48 50  1  0
 32 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 52 61  1  0
 52 62  1  0
 62 63  1  0
  8  2  1  0
 18 11  1  0
 28 22  1  0
 62 30  1  0
 21  6  1  0
 61 26  1  0
 37 31  1  0
 47 40  1  0
 60 53  1  0
 50 36  1  0
  1 64  1  0
  3 65  1  0
  5 66  1  0
  8 67  1  0
 10 68  1  0
 12 69  1  0
 13 70  1  0
 15 71  1  0
 17 72  1  0
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 19 74  1  0
 20 75  1  0
 21 76  1  0
 24 77  1  0
 25 78  1  0
 29 79  1  0
 30 80  1  0
 33 81  1  0
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 41 84  1  0
 42 85  1  0
 44 86  1  0
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 48 89  1  0
 49 90  1  0
 50 91  1  0
 50 92  1  0
 54 93  1  0
 55 94  1  0
 57 95  1  0
 59 96  1  0
 60 97  1  0
 62 98  1  0
 63 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epicatechin-(4b->6)-epicatechin-(2b->7,4b->8)-epicatechin	Generator
Epicatechin-(4β->6)-epicatechin-(2β->7,4β->8)-epicatechin	Generator

Chemical Formula

C₄₅H₃₆O₁₈

Average Molecular Weight

864.7565

Monoisotopic Molecular Weight

864.190164348

IUPAC Name

5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2

InChI Key

SSOWHRNCDFFKAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Pyranoflavonoid
3'-hydroxyflavonoid
Flavan-3-ol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Benzopyran
Chromane
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Ketal
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen 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: HMDB0035504)
Cell membrane (HMDB: HMDB0035504)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035504)

Source

Exogenous

Exogenous (HMDB: HMDB0035504)

Food

Food (HMDB: HMDB0035504)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035504)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035504)

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	0.16 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	320.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	216.7 m³·mol⁻¹	ChemAxon
Polarizability	83.46 Å³	ChemAxon
Number of Rings	10	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
DeepCCS	[M-2H]-	304.602	30932474
DeepCCS	[M+Na]+	278.917	30932474
AllCCS	[M+H]+	282.7	32859911
AllCCS	[M+H-H2O]+	282.6	32859911
AllCCS	[M+NH4]+	282.8	32859911
AllCCS	[M+Na]+	282.8	32859911
AllCCS	[M-H]-	273.1	32859911
AllCCS	[M+Na-2H]-	277.5	32859911
AllCCS	[M+HCOO]-	282.4	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.	3.3 minutes	32390414
Predicted by Siyang on May 30, 2022	11.853 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	172.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1578.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	126.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	120.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	680.6 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	448.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	895.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	725.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	442.5 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	1404.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	396.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	620.6 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	583.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O	9727.8	Standard polar	33892256
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O	6843.5	Standard non polar	33892256
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O	8698.4	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 - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 10V, Positive-QTOF	splash10-0292-0211003490-f40e2800ee162693329e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 20V, Positive-QTOF	splash10-06r5-0600084940-c2014724ebb530c36f76	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 40V, Positive-QTOF	splash10-0a4i-0910020110-8159217f4a14a06333d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 10V, Negative-QTOF	splash10-03di-0111000290-14f0e1f3d1b46e11e789	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 20V, Negative-QTOF	splash10-0w2j-0920140450-d45ea33b8b96cf6db20b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 40V, Negative-QTOF	splash10-002r-0960100000-8c69407a1062205d124a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 10V, Negative-QTOF	splash10-03di-0000000090-337930111bacd434d3e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 20V, Negative-QTOF	splash10-03di-0000000590-5ceefab6afee18325d0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 40V, Negative-QTOF	splash10-01ti-0120000940-8209959318b1d5a284ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 10V, Positive-QTOF	splash10-014i-0000000390-07cb5f550a83e1aa110b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 20V, Positive-QTOF	splash10-016r-0000070690-f679cb9cbed6d4951a51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 40V, Positive-QTOF	splash10-05i9-0900010560-f46a9f3c7be0a2afe1c4	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

FDB014194

KNApSAcK ID

Not Available

Chemspider ID

35013941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14015928

PDB ID

Not Available

ChEBI ID

169322

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. 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

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → 5-(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-13-(4-hydroxy-3-methoxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol	details
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → 5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol	details
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → 13-(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5-(4-hydroxy-3-methoxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol	details

Enzyme Details

2. 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

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → {4-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-18-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid	details
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → [5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl]oxidanesulfonic acid	details
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → [5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-9,17,19,21-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl]oxidanesulfonic acid	details

Enzyme Details

3. 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

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin → (5-{4-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-18-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin (HMDB0035504)

MOL for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

3D MOL for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

3D SDF for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

3D-SDF for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

PDB for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

3D PDB for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

SMILES for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

INCHI for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

Structure for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

3D Structure for HMDB0035504 (Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions