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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 17:47:10 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032006

Secondary Accession Numbers

HMDB32006

Metabolite Identification

Common Name

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol

Description

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 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''. Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol has been detected, but not quantified in, fruits. This could make epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol.

Structure

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


  Mrv0541 02241207492D          

 61 69  0  0  0  0            999 V2000
    1.9414    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    3.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    2.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  1  0  0  0  0
 51 52  1  0  0  0  0
 51 61  1  0  0  0  0
 52 53  1  0  0  0  0
 53 59  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END

HMDB0032006
     RDKit          3D
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol
 99107  0  0  0  0  0  0  0  0999 V2000
    3.6947   -1.2116   -5.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.8541   -4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.0654   -4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4132   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1299   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.0483   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.4030   -3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.6197   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.9277    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.5792    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.8328    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -1.3833    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -2.7613    2.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -3.3012    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -3.5162    2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -4.8743    2.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.9281    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.7534    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.2457    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.2585   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.6820   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    1.8855    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7534    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.2788    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.4544    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.2180   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.5643   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.0717   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.2009   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.6770   -3.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0377   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    1.5379   -4.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.0925   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.6081   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -1.7252   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -2.6929   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -3.4744    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.9149    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -3.6719    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -5.0312    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -5.8213    3.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -5.6263    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.9955    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -4.8667    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.0254   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -2.6493    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.1400   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.3542   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.8670    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.9881    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    4.1093    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    5.4005    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    6.4684    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    6.2486   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    7.2616   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    4.9381   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    4.7148   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    3.8971   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    3.2767    2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    4.1866    3.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.5985    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.7041   -6.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.4942   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.1386   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -2.1326   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.1040   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    0.2548    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.7689    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   -4.2780    4.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -5.3821    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5523    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.7491    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.0934    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.1658   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    2.7375    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.4549    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.6844   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.5697   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.1651   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -0.6209   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.4292   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.8471    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -3.2089    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -5.4273    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -7.5381    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -5.3056   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -2.2550   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -3.4153    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.8246   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6498    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    5.6893    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    7.4900    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    8.2122   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    5.4741   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241207492D          

 61 69  0  0  0  0            999 V2000
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 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2

> <INCHI_KEY>
VYURQCQMACPHRC-UHFFFAOYSA-N

> <FORMULA>
C45H38O16

> <MOLECULAR_WEIGHT>
834.7736

> <EXACT_MASS>
834.215985168

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
83.9989552904052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
5.043513655333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.133589180484178

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.688600936254444

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964189952367289

> <JCHEM_POLAR_SURFACE_AREA>
290.67999999999995

> <JCHEM_REFRACTIVITY>
215.0545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032006
     RDKit          3D
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol
 99107  0  0  0  0  0  0  0  0999 V2000
    3.6947   -1.2116   -5.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.8541   -4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.0654   -4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4132   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1299   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.0483   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.4030   -3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.6197   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.9277    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.5792    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.8328    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -1.3833    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -2.7613    2.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -3.3012    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -3.5162    2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -4.8743    2.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.9281    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.7534    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.2457    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.2585   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.6820   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    1.8855    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7534    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.2788    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.4544    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.2180   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7084    0.0717   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.2009   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8980   -0.6081   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1452   -2.6929   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2237   -5.0312    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -5.8213    3.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -5.6263    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.9955    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -4.8667    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.0254   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -2.6493    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.1400   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.3542   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.8670    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.9881    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    4.1093    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    5.4005    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    6.4684    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    6.2486   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    7.2616   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    4.9381   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    4.7148   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    3.8971   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    3.2767    2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    4.1866    3.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.5985    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.7041   -6.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.4942   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.1386   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -2.1326   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.1040   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    0.2548    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.7689    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   -4.2780    4.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -5.3821    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5523    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.7491    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.0934    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.1658   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    2.7375    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.4549    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.6844   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.5697   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.1651   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -0.6209   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.4292   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.8471    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -3.2089    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -5.4273    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -7.5381    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -5.3056   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -2.2550   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -3.4153    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.8246   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6498    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    5.6893    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    7.4900    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    8.2122   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    5.4741   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    2.9005   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.2929    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.6140    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    4.3724    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    3.9259    2.1165 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 18  1  0
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 61 99  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.624   3.833   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.649   2.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.254   3.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.393   4.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   5.786   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.138   7.320   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.436  -8.295   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.436  -6.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.692  -5.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.832  -4.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.436  -3.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.043  -4.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.043  -5.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.649  -6.761   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.970   5.507   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.436   5.786   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.043   5.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.788   5.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.394   5.088   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.254   3.416   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.001   2.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.001   1.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.394   0.209   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.394  -1.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.139  -2.299   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.139  -3.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.649   7.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.043   8.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.298   7.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.692   8.295   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.533  -5.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.394  -4.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.788  -3.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.788  -2.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.181  -1.324   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.043   0.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.788   1.046   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.066   2.439   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.481   0.071   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.085   1.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.832   0.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.436   1.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.436   2.578   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.832   3.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.085   2.578   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.481   3.276   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.393  -1.044   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.393   0.349   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.787   1.185   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.043   0.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.043  -1.324   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.436  -2.160   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.832  -1.324   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.481   3.276   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.087   2.578   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.692   3.276   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.436   2.578   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.436   1.046   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.692   0.209   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.087   1.046   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.927  -2.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    3   20   22                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   32                                                       
CONECT   27   18   28                                                       
CONECT   28   27   29                                                       
CONECT   29   16   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   24   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   23   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   36   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   40   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   22   47   49                                                  
CONECT   49    2   48   50                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52   61                                                  
CONECT   52   11   51   53                                                  
CONECT   53   52   59                                                       
CONECT   54   55                                                            
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   50   57   59                                                  
CONECT   59   53   58   60                                                  
CONECT   60   55   59                                                       
CONECT   61   51                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0032006
HETATM    1  O1  UNL     1       3.695  -1.212  -5.848  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.540  -0.854  -4.508  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.564   0.065  -4.195  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.420   0.413  -2.856  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.211  -0.130  -1.873  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.184  -1.048  -2.192  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.339  -1.403  -3.514  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.006  -1.620  -1.216  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.090  -0.928   0.021  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.942  -1.579   1.008  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.844  -0.833   1.736  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.678  -1.383   2.679  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.642  -2.761   2.942  1.00  0.00           C  
HETATM   14  O3  UNL     1       8.491  -3.301   3.897  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.760  -3.516   2.235  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.653  -4.874   2.424  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.914  -2.928   1.273  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.638  -0.753   0.483  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.606  -0.246   1.782  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.040   0.258  -0.473  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.669   0.682  -0.101  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.404   1.885   0.511  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.419   2.753   0.820  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.119   2.279   0.845  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.936   1.454   0.563  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.726   0.218  -0.059  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.910  -0.564  -0.311  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.708   0.072  -1.418  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.300   1.201  -2.078  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.147   1.677  -3.086  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.324   1.038  -3.388  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.130   1.538  -4.386  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.686  -0.092  -2.694  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.898  -0.608  -1.696  1.00  0.00           C  
HETATM   35  O8  UNL     1      -4.171  -1.725  -0.949  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.145  -2.693  -0.702  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.525  -3.474   0.502  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.035  -2.915   1.656  1.00  0.00           C  
HETATM   39  C31 UNL     1      -4.382  -3.672   2.766  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.224  -5.031   2.746  1.00  0.00           C  
HETATM   41  O9  UNL     1      -4.566  -5.821   3.853  1.00  0.00           O  
HETATM   42  C33 UNL     1      -3.718  -5.626   1.613  1.00  0.00           C  
HETATM   43  O10 UNL     1      -3.550  -6.996   1.574  1.00  0.00           O  
HETATM   44  C34 UNL     1      -3.382  -4.867   0.532  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.777  -2.025  -0.554  1.00  0.00           C  
HETATM   46  O11 UNL     1      -1.170  -2.649   0.532  1.00  0.00           O  
HETATM   47  C36 UNL     1       0.576  -0.140  -0.377  1.00  0.00           C  
HETATM   48  O12 UNL     1       0.762  -1.354  -0.983  1.00  0.00           O  
HETATM   49  O13 UNL     1      -2.217   1.867   0.905  1.00  0.00           O  
HETATM   50  C37 UNL     1      -2.505   2.988   1.748  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.994   4.109   0.918  1.00  0.00           C  
HETATM   52  C39 UNL     1      -2.629   5.400   1.149  1.00  0.00           C  
HETATM   53  C40 UNL     1      -3.078   6.468   0.368  1.00  0.00           C  
HETATM   54  C41 UNL     1      -3.918   6.249  -0.677  1.00  0.00           C  
HETATM   55  O14 UNL     1      -4.404   7.262  -1.496  1.00  0.00           O  
HETATM   56  C42 UNL     1      -4.308   4.938  -0.935  1.00  0.00           C  
HETATM   57  O15 UNL     1      -5.172   4.715  -2.011  1.00  0.00           O  
HETATM   58  C43 UNL     1      -3.857   3.897  -0.158  1.00  0.00           C  
HETATM   59  C44 UNL     1      -1.256   3.277   2.524  1.00  0.00           C  
HETATM   60  O16 UNL     1      -1.379   4.187   3.540  1.00  0.00           O  
HETATM   61  C45 UNL     1      -0.157   3.598   1.524  1.00  0.00           C  
HETATM   62  H1  UNL     1       4.327  -0.704  -6.464  1.00  0.00           H  
HETATM   63  H2  UNL     1       1.940   0.494  -4.970  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.642   1.139  -2.653  1.00  0.00           H  
HETATM   65  H4  UNL     1       5.110  -2.133  -3.778  1.00  0.00           H  
HETATM   66  H5  UNL     1       5.445   0.104  -0.226  1.00  0.00           H  
HETATM   67  H6  UNL     1       6.926   0.255   1.582  1.00  0.00           H  
HETATM   68  H7  UNL     1       8.372  -0.769   3.232  1.00  0.00           H  
HETATM   69  H8  UNL     1       8.491  -4.278   4.108  1.00  0.00           H  
HETATM   70  H9  UNL     1       7.209  -5.382   3.082  1.00  0.00           H  
HETATM   71  H10 UNL     1       5.227  -3.552   0.730  1.00  0.00           H  
HETATM   72  H11 UNL     1       3.185  -1.749   0.416  1.00  0.00           H  
HETATM   73  H12 UNL     1       2.710   0.093   1.976  1.00  0.00           H  
HETATM   74  H13 UNL     1       3.714   1.166  -0.346  1.00  0.00           H  
HETATM   75  H14 UNL     1       3.378   2.737   0.710  1.00  0.00           H  
HETATM   76  H15 UNL     1      -2.593  -0.455   0.586  1.00  0.00           H  
HETATM   77  H16 UNL     1      -1.380   1.684  -1.830  1.00  0.00           H  
HETATM   78  H17 UNL     1      -2.794   2.570  -3.586  1.00  0.00           H  
HETATM   79  H18 UNL     1      -5.998   1.165  -4.692  1.00  0.00           H  
HETATM   80  H19 UNL     1      -5.624  -0.621  -2.916  1.00  0.00           H  
HETATM   81  H20 UNL     1      -3.160  -3.429  -1.551  1.00  0.00           H  
HETATM   82  H21 UNL     1      -4.175  -1.847   1.707  1.00  0.00           H  
HETATM   83  H22 UNL     1      -4.779  -3.209   3.655  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.935  -5.427   4.689  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.805  -7.538   2.385  1.00  0.00           H  
HETATM   86  H25 UNL     1      -2.979  -5.306  -0.380  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.272  -2.255  -1.530  1.00  0.00           H  
HETATM   88  H27 UNL     1      -0.659  -3.415   0.171  1.00  0.00           H  
HETATM   89  H28 UNL     1       1.556  -1.825  -1.292  1.00  0.00           H  
HETATM   90  H29 UNL     1      -3.319   2.650   2.442  1.00  0.00           H  
HETATM   91  H30 UNL     1      -1.978   5.689   1.949  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.770   7.490   0.575  1.00  0.00           H  
HETATM   93  H32 UNL     1      -4.135   8.212  -1.326  1.00  0.00           H  
HETATM   94  H33 UNL     1      -5.506   5.474  -2.585  1.00  0.00           H  
HETATM   95  H34 UNL     1      -4.181   2.900  -0.390  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.949   2.293   2.981  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.480   4.614   3.683  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.403   4.372   0.805  1.00  0.00           H  
HETATM   99  H38 UNL     1       0.722   3.926   2.116  1.00  0.00           H  
CONECT    1    2   62
CONECT    2    3    3    7
CONECT    3    4   63
CONECT    4    5    5   64
CONECT    5    6   20
CONECT    6    7    7    8
CONECT    7   65
CONECT    8    9
CONECT    9   10   18   66
CONECT   10   11   11   17
CONECT   11   12   67
CONECT   12   13   13   68
CONECT   13   14   15
CONECT   14   69
CONECT   15   16   17   17
CONECT   16   70
CONECT   17   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   74
CONECT   21   22   22   47
CONECT   22   23   24
CONECT   23   75
CONECT   24   25   25   61
CONECT   25   26   49
CONECT   26   27   47   47
CONECT   27   28   45   76
CONECT   28   29   29   34
CONECT   29   30   77
CONECT   30   31   31   78
CONECT   31   32   33
CONECT   32   79
CONECT   33   34   34   80
CONECT   34   35
CONECT   35   36
CONECT   36   37   45   81
CONECT   37   38   38   44
CONECT   38   39   82
CONECT   39   40   40   83
CONECT   40   41   42
CONECT   41   84
CONECT   42   43   44   44
CONECT   43   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
CONECT   47   48
CONECT   48   89
CONECT   49   50
CONECT   50   51   59   90
CONECT   51   52   52   58
CONECT   52   53   91
CONECT   53   54   54   92
CONECT   54   55   56
CONECT   55   93
CONECT   56   57   58   58
CONECT   57   94
CONECT   58   95
CONECT   59   60   61   96
CONECT   60   97
CONECT   61   98   99
END

HMDB0032006
     RDKit          3D
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol
 99107  0  0  0  0  0  0  0  0999 V2000
    3.6947   -1.2116   -5.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.8541   -4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.0654   -4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4132   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1299   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.0483   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.4030   -3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.6197   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.9277    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.5792    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.8328    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -1.3833    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -2.7613    2.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -3.3012    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -3.5162    2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -4.8743    2.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.9281    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.7534    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.2457    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.2585   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.6820   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    1.8855    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7534    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.2788    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.4544    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.2180   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.5643   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.0717   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.2009   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.6770   -3.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0377   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    1.5379   -4.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.0925   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.6081   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -1.7252   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -2.6929   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -3.4744    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.9149    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -3.6719    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -5.0312    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -5.8213    3.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -5.6263    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.9955    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -4.8667    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.0254   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -2.6493    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.1400   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.3542   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.8670    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.9881    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    4.1093    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    5.4005    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    6.4684    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    6.2486   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    7.2616   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    4.9381   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    4.7148   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    3.8971   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    3.2767    2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    4.1866    3.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.5985    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.7041   -6.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.4942   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.1386   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -2.1326   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.1040   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263    0.2548    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.7689    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   -4.2780    4.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -5.3821    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5523    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.7491    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.0934    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.1658   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    2.7375    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.4549    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.6844   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    2.5697   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.1651   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -0.6209   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.4292   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.8471    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -3.2089    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -5.4273    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -7.5381    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -5.3056   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -2.2550   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -3.4153    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.8246   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6498    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    5.6893    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    7.4900    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    8.2122   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    5.4741   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    2.9005   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.2929    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.6140    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    4.3724    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    3.9259    2.1165 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 36 45  1  0
 45 46  1  0
 26 47  2  0
 47 48  1  0
 25 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 50 59  1  0
 59 60  1  0
 59 61  1  0
  7  2  1  0
 17 10  1  0
 47 21  1  0
 58 51  1  0
 20  5  1  0
 61 24  1  0
 45 27  1  0
 34 28  1  0
 44 37  1  0
  1 62  1  0
  3 63  1  0
  4 64  1  0
  7 65  1  0
  9 66  1  0
 11 67  1  0
 12 68  1  0
 14 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 23 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 32 79  1  0
 33 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 48 89  1  0
 50 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
 57 94  1  0
 58 95  1  0
 59 96  1  0
 60 97  1  0
 61 98  1  0
 61 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epifisetinidol-(4b->8)-epicatechin-(6->4b)-epifisetinidol	Generator
Epifisetinidol-(4β->8)-epicatechin-(6->4β)-epifisetinidol	Generator
Epifisetinidol(4b->8)epicatechin(6->4b)epifisetinidol	HMDB

Chemical Formula

C₄₅H₃₈O₁₆

Average Molecular Weight

834.7736

Monoisotopic Molecular Weight

834.215985168

IUPAC Name

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2

InChI Key

VYURQCQMACPHRC-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
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Flavan-3-ol
Hydroxyflavonoid
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
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

Not Available

Exogenous (HMDB: HMDB0032006)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.75	ALOGPS
logP	5.04	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	215.05 m³·mol⁻¹	ChemAxon
Polarizability	84 Å³	ChemAxon
Number of Rings	9	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]-	310.928	30932474
DeepCCS	[M+Na]+	285.321	30932474
AllCCS	[M+H]+	278.3	32859911
AllCCS	[M+H-H2O]+	278.1	32859911
AllCCS	[M+NH4]+	278.3	32859911
AllCCS	[M+Na]+	278.3	32859911
AllCCS	[M-H]-	267.2	32859911
AllCCS	[M+Na-2H]-	271.1	32859911
AllCCS	[M+HCOO]-	275.5	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.	2.86 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8766 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	129.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1490.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	122.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	647.3 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	467.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	849.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	766.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.2 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	1272.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	579.7 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	332.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol	OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1	9745.3	Standard polar	33892256
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol	OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1	5638.9	Standard non polar	33892256
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol	OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1	8531.1	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 - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 10V, Positive-QTOF	splash10-015i-0000019060-9e5fea4c16ac3b3d4f77	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 20V, Positive-QTOF	splash10-03yi-0000098220-595def5c95b05bac42ef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 40V, Positive-QTOF	splash10-00kb-0000859210-3985f0b3a2ee0431f524	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 10V, Negative-QTOF	splash10-001i-0100012190-993fb87f61144ae0ab3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 20V, Negative-QTOF	splash10-0il0-0940051420-5dae6575d08e7ae03ae0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 40V, Negative-QTOF	splash10-00di-0890003200-5766a6e717bd7c02387a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 10V, Negative-QTOF	splash10-001i-0000020090-bee1326e71a92eff3e3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 20V, Negative-QTOF	splash10-001i-0000001940-a5fee26436aa46bda4c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 40V, Negative-QTOF	splash10-03gr-0340042930-380287cb2263c9cc4b19	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 10V, Positive-QTOF	splash10-002r-0000000490-46ac4727c9dcfba234dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 20V, Positive-QTOF	splash10-03dr-0500024970-4a487925c33a3b393336	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol 40V, Positive-QTOF	splash10-0f79-0910002320-d1aaf953fc083fd990d6	2021-09-25	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

FDB008702

KNApSAcK ID

Not Available

Chemspider ID

4265737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5089686

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. 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

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → 6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → 8-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → 6-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol	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

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid	details

Enzyme Details

3. 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

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → 6-(5-{6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → 6-{[2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	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

Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → (5-{6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → (5-{4-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details
Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol → (5-{4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol (HMDB0032006)

MOL for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

3D MOL for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

3D SDF for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

3D-SDF for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

PDB for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

3D PDB for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

SMILES for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

INCHI for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

Structure for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

3D Structure for HMDB0032006 (Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions