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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:46:57 UTC

Update Date

2021-09-23 03:46:57 UTC

HMDB ID

HMDB0301934

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate

Description

Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids 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->8)-epicatechin-(4beta->8)-catechin 3''-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate can be found in common grape, which makes epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212202D          

 74 83  0  0  0  0            999 V2000
   -0.1523   -4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -5.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -3.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7057   -4.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7057   -4.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4201   -3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -4.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -2.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -6.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -5.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -3.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948  -14.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004  -13.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833  -13.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886  -12.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233  -14.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291  -13.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8115  -13.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5176  -12.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061  -11.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005  -11.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462  -12.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291  -11.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349  -11.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119  -15.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318  -12.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521  -14.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718  -13.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692  -12.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -8.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -8.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -8.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -7.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -6.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -8.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1821   -8.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1646   -7.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8707   -6.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -7.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -6.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880   -5.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -9.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -6.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -6.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604  -12.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801   -8.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551   -8.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425   -9.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550   -9.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -9.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -9.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -7.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925  -10.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -9.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -9.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -9.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -8.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  2  0  0  0  0
 21  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  1  6  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
 62 22  2  0  0  0  0
 62 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 38  1  0  0  0  0
 40 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  1  0  0  0
 29 30  1  6  0  0  0
 32 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  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
 34 41  1  0  0  0  0
 61 42  2  0  0  0  0
 61 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 59  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 58  1  0  0  0  0
 46 45  2  0  0  0  0
 45 48  1  0  0  0  0
 47 46  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 74  1  6  0  0  0
 50 51  1  6  0  0  0
 53 51  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  2  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 60  1  0  0  0  0
  7 61  1  1  0  0  0
 48 62  1  1  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 67 70  1  0  0  0  0
 68 71  1  0  0  0  0
 65 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
M  END

HMDB0301934
     RDKit          3D
Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate
116125  0  0  0  0  0  0  0  0999 V2000
   -2.2751    1.5023   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.4234   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.3313   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.2774   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6013    0.5488    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7112    0.5832    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.0188    3.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.3836    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.0758    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.7035    3.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    0.7444    4.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.2638    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.2178    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -0.2277    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -1.2211    0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3359   -1.7850   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.0233   -2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -1.5935   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -2.9698   -3.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -3.5325   -4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -3.7370   -2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -5.1257   -2.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -3.1707   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -0.5963    0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5414   -1.5621    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -0.1268    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8037    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.9708    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.9921    2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -3.1343    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -3.1012    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -4.3081   -0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.8994   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.9474   -1.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2965   -0.6457   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.2673   -2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.0300   -3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    1.4564   -2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    1.7724   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.9838   -2.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    0.8806   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.3203   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -1.1757    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.5668    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8240   -3.2521    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -4.3641   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -4.9730   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -4.4632    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -5.0942    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -3.3582    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783   -2.8070    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.7719    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -2.9063   -1.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7461   -2.6173   -2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -0.7393   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.5022   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.7241   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2964    2.4317    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    3.4476    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.0608    2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.6877    3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.2773    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.6767    2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.2326    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.0615    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    3.4837   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    3.4784   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    4.4896   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    4.4710   -3.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    5.4944   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    6.5162   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    5.4973   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    6.5196    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    4.4902   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.5397   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212202D          

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M  END
> <DATABASE_ID>
HMDB0301934

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29(60)9-19/h1-13,15-16,36,42-43,45-48,51,53-69H,14H2/t36-,42+,43-,45+,46+,47+,48+,51+/m0/s1

> <INCHI_KEY>
XLGRDEOFHNGKLV-OKJFZLKJSA-N

> <FORMULA>
C52H42O22

> <MOLECULAR_WEIGHT>
1018.8767

> <EXACT_MASS>
1018.216773028

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
96.98135164144301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
6.020986895666668

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.803919874233554

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.015964786293788

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216499908845816

> <JCHEM_POLAR_SURFACE_AREA>
397.90000000000003

> <JCHEM_REFRACTIVITY>
254.78100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301934
     RDKit          3D
Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate
116125  0  0  0  0  0  0  0  0999 V2000
   -2.2751    1.5023   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.4234   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.3313   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.2774   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6013    0.5488    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7112    0.5832    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.0188    3.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.3836    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.0758    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.7035    3.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    0.7444    4.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.2638    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.2178    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -0.2277    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -1.2211    0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3359   -1.7850   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.0233   -2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -1.5935   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -2.9698   -3.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -3.5325   -4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -3.7370   -2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -5.1257   -2.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -3.1707   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -0.5963    0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5414   -1.5621    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -0.1268    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8037    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.9708    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.9921    2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -3.1343    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -3.1012    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -4.3081   -0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.8994   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.9474   -1.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2965   -0.6457   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.2673   -2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.0300   -3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    1.4564   -2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    1.7724   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.9838   -2.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    0.8806   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.3203   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -1.1757    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.5668    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8240   -3.2521    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -4.3641   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -4.9730   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -4.4632    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -5.0942    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -3.3582    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783   -2.8070    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.7719    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -2.9063   -1.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7461   -2.6173   -2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -0.7393   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.5022   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.7241   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2964    2.4317    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    3.4476    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.0608    2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.6877    3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.2773    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.6767    2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.2326    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.0615    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    3.4837   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    3.4784   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    4.4896   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    4.4710   -3.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    5.4944   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    6.5162   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    5.4973   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    6.5196    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    4.4902   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.5397   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.0200    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    1.7151    4.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    1.4136    5.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    1.0237    5.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -2.0314    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.0368   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -1.0047   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -4.5481   -4.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -5.6952   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -3.8141   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.1936    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841   -1.2464    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104   -0.8000    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    0.8255    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -2.8138    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -4.0925    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -5.1683    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -2.3200   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.6227   -4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.1662   -3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.0514   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.1316   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -2.8226    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -4.7862   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -5.8352   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -4.8268    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941   -3.2135    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -1.8991    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -3.9499   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3029    7.2346   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    4.5680    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0      -0.284  -7.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.284  -9.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.049  -9.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.383  -9.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.383  -7.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.717  -6.838   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.717  -9.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.051  -9.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.051  -7.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.384  -6.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.718  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.384  -5.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.718  -7.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.052  -6.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.052  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.386  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.049 -11.494   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.384  -9.954   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.718  -3.024   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.618  -6.874   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.050  -6.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.515 -24.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.897 -26.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.214 -25.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.182 -24.430   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.499 -23.596   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.563 -26.711   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.881 -25.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.848 -24.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.166 -23.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.451 -21.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.134 -22.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.516 -24.319   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.833 -23.521   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.801 -21.981   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.118 -21.184   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.929 -28.307   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.166 -23.743   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.231 -26.656   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.547 -26.025   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.183 -24.263   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.441 -13.784   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.473 -15.324   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.823 -16.066   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.140 -15.268   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.108 -13.729   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.425 -12.895   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.489 -16.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.807 -15.213   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.774 -13.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.092 -12.876   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.377 -10.539   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.060 -11.336   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.441 -13.618   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.759 -12.820   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.727 -11.281   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.044 -10.483   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.855 -17.606   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.092 -13.042   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.108 -13.562   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.759 -12.987   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.833 -23.688   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.776 -15.955   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.236 -15.955   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.466 -17.289   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.236 -18.623   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.776 -18.623   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.546 -17.289   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.546 -14.621   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.546 -19.956   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.086 -17.289   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       9.926 -17.289   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       9.156 -18.623   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.156 -15.955   0.000  0.00  0.00           O+0
CONECT    1   21    2   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5   21    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   61                                                  
CONECT    8    7    9   18                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20    1                                                            
CONECT   21    1    5                                                       
CONECT   22   62   40   38                                                  
CONECT   23   40   24   37                                                  
CONECT   24   23   25   27                                                  
CONECT   25   62   24   26                                                  
CONECT   26   25   29                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   26   28   30                                                  
CONECT   30   29   32   33                                                  
CONECT   31   32   35                                                       
CONECT   32   30   31                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   28                                                            
CONECT   40   22   23                                                       
CONECT   41   34                                                            
CONECT   42   61   43   59                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   58                                                  
CONECT   45   44   46   48                                                  
CONECT   46   61   45   47                                                  
CONECT   47   46   50                                                       
CONECT   48   45   49   62                                                  
CONECT   49   48   50   74                                                  
CONECT   50   47   49   51                                                  
CONECT   51   50   53   54                                                  
CONECT   52   53   56                                                       
CONECT   53   51   52                                                       
CONECT   54   51   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   52   55   57                                                  
CONECT   57   56                                                            
CONECT   58   44                                                            
CONECT   59   42                                                            
CONECT   60   55                                                            
CONECT   61   42   46    7                                                  
CONECT   62   22   25   48                                                  
CONECT   63   64   68   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   63   71                                                  
CONECT   69   63                                                            
CONECT   70   67                                                            
CONECT   71   68                                                            
CONECT   72   65   73   74                                                  
CONECT   73   72                                                            
CONECT   74   49   72                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END

COMPND    HMDB0301934
HETATM    1  O1  UNL     1      -2.275   1.502  -2.133  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.396   2.423  -1.253  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.572   2.331  -0.139  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.695   1.277  -0.023  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.601   0.549   1.261  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.711   0.583   2.167  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.525   1.019   3.493  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.269   1.384   3.897  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.586   1.076   4.368  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.838   0.704   3.938  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.944   0.744   4.781  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.062   0.264   2.623  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.994   0.218   1.784  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.213  -0.228   0.465  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.238  -1.221   0.342  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.336  -1.785  -0.990  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.436  -1.023  -2.127  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.511  -1.594  -3.396  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.490  -2.970  -3.564  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.566  -3.533  -4.836  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.391  -3.737  -2.425  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.369  -5.126  -2.587  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.316  -3.171  -1.172  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.540  -0.596   0.811  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.541  -1.562   0.751  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.424  -0.127   2.206  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.040  -0.804   0.925  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.515  -1.971   1.408  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.561  -1.992   2.343  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.046  -3.134   0.968  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.074  -3.101   0.050  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.583  -4.308  -0.344  1.00  0.00           O  
HETATM   33  C23 UNL     1       1.589  -1.899  -0.469  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.642  -1.947  -1.474  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.297  -0.646  -1.690  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.936   0.267  -2.661  1.00  0.00           C  
HETATM   37  O11 UNL     1       1.851  -0.030  -3.496  1.00  0.00           O  
HETATM   38  C27 UNL     1       3.612   1.456  -2.827  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.686   1.772  -2.015  1.00  0.00           C  
HETATM   40  O12 UNL     1       5.337   2.984  -2.222  1.00  0.00           O  
HETATM   41  C29 UNL     1       5.064   0.881  -1.043  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.370  -0.320  -0.884  1.00  0.00           C  
HETATM   43  O13 UNL     1       4.805  -1.176   0.119  1.00  0.00           O  
HETATM   44  C31 UNL     1       4.480  -2.567   0.126  1.00  0.00           C  
HETATM   45  C32 UNL     1       5.824  -3.252   0.151  1.00  0.00           C  
HETATM   46  C33 UNL     1       6.112  -4.364  -0.607  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.348  -4.973  -0.578  1.00  0.00           C  
HETATM   48  C35 UNL     1       8.365  -4.463   0.242  1.00  0.00           C  
HETATM   49  O14 UNL     1       9.610  -5.094   0.256  1.00  0.00           O  
HETATM   50  C36 UNL     1       8.098  -3.358   1.004  1.00  0.00           C  
HETATM   51  O15 UNL     1       9.078  -2.807   1.840  1.00  0.00           O  
HETATM   52  C37 UNL     1       6.835  -2.772   0.947  1.00  0.00           C  
HETATM   53  C38 UNL     1       3.791  -2.906  -1.158  1.00  0.00           C  
HETATM   54  O16 UNL     1       4.746  -2.617  -2.178  1.00  0.00           O  
HETATM   55  C39 UNL     1       1.015  -0.739  -0.013  1.00  0.00           C  
HETATM   56  O17 UNL     1       1.457   0.502  -0.450  1.00  0.00           O  
HETATM   57  C40 UNL     1       0.778   1.724  -0.323  1.00  0.00           C  
HETATM   58  C41 UNL     1       1.296   2.432   0.893  1.00  0.00           C  
HETATM   59  C42 UNL     1       0.593   3.448   1.504  1.00  0.00           C  
HETATM   60  C43 UNL     1       1.085   4.061   2.649  1.00  0.00           C  
HETATM   61  C44 UNL     1       2.274   3.688   3.212  1.00  0.00           C  
HETATM   62  O18 UNL     1       2.781   4.277   4.340  1.00  0.00           O  
HETATM   63  C45 UNL     1       2.969   2.677   2.599  1.00  0.00           C  
HETATM   64  O19 UNL     1       4.176   2.233   3.093  1.00  0.00           O  
HETATM   65  C46 UNL     1       2.493   2.062   1.466  1.00  0.00           C  
HETATM   66  C47 UNL     1      -3.367   3.484  -1.469  1.00  0.00           C  
HETATM   67  C48 UNL     1      -4.139   3.478  -2.608  1.00  0.00           C  
HETATM   68  C49 UNL     1      -5.081   4.490  -2.840  1.00  0.00           C  
HETATM   69  O20 UNL     1      -5.847   4.471  -3.985  1.00  0.00           O  
HETATM   70  C50 UNL     1      -5.235   5.494  -1.924  1.00  0.00           C  
HETATM   71  O21 UNL     1      -6.164   6.516  -2.124  1.00  0.00           O  
HETATM   72  C51 UNL     1      -4.462   5.497  -0.786  1.00  0.00           C  
HETATM   73  O22 UNL     1      -4.634   6.520   0.125  1.00  0.00           O  
HETATM   74  C52 UNL     1      -3.532   4.490  -0.567  1.00  0.00           C  
HETATM   75  H1  UNL     1      -0.857   0.540  -0.867  1.00  0.00           H  
HETATM   76  H2  UNL     1       0.284   1.020   1.824  1.00  0.00           H  
HETATM   77  H3  UNL     1      -0.111   1.715   4.848  1.00  0.00           H  
HETATM   78  H4  UNL     1      -2.444   1.414   5.409  1.00  0.00           H  
HETATM   79  H5  UNL     1      -4.931   1.024   5.737  1.00  0.00           H  
HETATM   80  H6  UNL     1      -4.032  -2.031   1.075  1.00  0.00           H  
HETATM   81  H7  UNL     1      -4.470   0.037  -2.020  1.00  0.00           H  
HETATM   82  H8  UNL     1      -4.588  -1.005  -4.301  1.00  0.00           H  
HETATM   83  H9  UNL     1      -4.545  -4.548  -4.895  1.00  0.00           H  
HETATM   84  H10 UNL     1      -4.298  -5.695  -1.754  1.00  0.00           H  
HETATM   85  H11 UNL     1      -4.240  -3.814  -0.322  1.00  0.00           H  
HETATM   86  H12 UNL     1      -5.807   0.194   0.073  1.00  0.00           H  
HETATM   87  H13 UNL     1      -7.384  -1.246   1.165  1.00  0.00           H  
HETATM   88  H14 UNL     1      -5.910  -0.800   2.952  1.00  0.00           H  
HETATM   89  H15 UNL     1      -6.034   0.826   2.275  1.00  0.00           H  
HETATM   90  H16 UNL     1      -1.958  -2.814   2.735  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.331  -4.092   1.352  1.00  0.00           H  
HETATM   92  H18 UNL     1       1.226  -5.168   0.015  1.00  0.00           H  
HETATM   93  H19 UNL     1       2.238  -2.320  -2.466  1.00  0.00           H  
HETATM   94  H20 UNL     1       1.569   0.623  -4.213  1.00  0.00           H  
HETATM   95  H21 UNL     1       3.324   2.166  -3.588  1.00  0.00           H  
HETATM   96  H22 UNL     1       6.106   3.051  -2.851  1.00  0.00           H  
HETATM   97  H23 UNL     1       5.907   1.132  -0.408  1.00  0.00           H  
HETATM   98  H24 UNL     1       3.921  -2.823   1.028  1.00  0.00           H  
HETATM   99  H25 UNL     1       5.342  -4.786  -1.257  1.00  0.00           H  
HETATM  100  H26 UNL     1       7.588  -5.835  -1.159  1.00  0.00           H  
HETATM  101  H27 UNL     1      10.398  -4.827   0.792  1.00  0.00           H  
HETATM  102  H28 UNL     1       9.994  -3.214   1.891  1.00  0.00           H  
HETATM  103  H29 UNL     1       6.685  -1.899   1.574  1.00  0.00           H  
HETATM  104  H30 UNL     1       3.545  -3.950  -1.314  1.00  0.00           H  
HETATM  105  H31 UNL     1       4.302  -2.740  -3.070  1.00  0.00           H  
HETATM  106  H32 UNL     1       0.748   2.337  -1.217  1.00  0.00           H  
HETATM  107  H33 UNL     1      -0.370   3.790   1.083  1.00  0.00           H  
HETATM  108  H34 UNL     1       0.484   4.867   3.098  1.00  0.00           H  
HETATM  109  H35 UNL     1       2.291   5.027   4.815  1.00  0.00           H  
HETATM  110  H36 UNL     1       4.550   2.661   3.924  1.00  0.00           H  
HETATM  111  H37 UNL     1       3.037   1.263   0.990  1.00  0.00           H  
HETATM  112  H38 UNL     1      -4.078   2.718  -3.385  1.00  0.00           H  
HETATM  113  H39 UNL     1      -5.803   3.780  -4.703  1.00  0.00           H  
HETATM  114  H40 UNL     1      -6.753   6.559  -2.941  1.00  0.00           H  
HETATM  115  H41 UNL     1      -5.303   7.235  -0.041  1.00  0.00           H  
HETATM  116  H42 UNL     1      -2.970   4.568   0.345  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   66
CONECT    3    4
CONECT    4    5   57   75
CONECT    5    6   27   76
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   77
CONECT    9   10   10   78
CONECT   10   11   12
CONECT   11   79
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15
CONECT   15   16   24   80
CONECT   16   17   17   23
CONECT   17   18   81
CONECT   18   19   19   82
CONECT   19   20   21
CONECT   20   83
CONECT   21   22   23   23
CONECT   22   84
CONECT   23   85
CONECT   24   25   26   86
CONECT   25   87
CONECT   26   88   89
CONECT   27   28   28   55
CONECT   28   29   30
CONECT   29   90
CONECT   30   31   31   91
CONECT   31   32   33
CONECT   32   92
CONECT   33   34   55   55
CONECT   34   35   53   93
CONECT   35   36   36   42
CONECT   36   37   38
CONECT   37   94
CONECT   38   39   39   95
CONECT   39   40   41
CONECT   40   96
CONECT   41   42   42   97
CONECT   42   43
CONECT   43   44
CONECT   44   45   53   98
CONECT   45   46   46   52
CONECT   46   47   99
CONECT   47   48   48  100
CONECT   48   49   50
CONECT   49  101
CONECT   50   51   52   52
CONECT   51  102
CONECT   52  103
CONECT   53   54  104
CONECT   54  105
CONECT   55   56
CONECT   56   57
CONECT   57   58  106
CONECT   58   59   59   65
CONECT   59   60  107
CONECT   60   61   61  108
CONECT   61   62   63
CONECT   62  109
CONECT   63   64   65   65
CONECT   64  110
CONECT   65  111
CONECT   66   67   67   74
CONECT   67   68  112
CONECT   68   69   70   70
CONECT   69  113
CONECT   70   71   72
CONECT   71  114
CONECT   72   73   74   74
CONECT   73  115
CONECT   74  116
END

HMDB0301934
     RDKit          3D
Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate
116125  0  0  0  0  0  0  0  0999 V2000
   -2.2751    1.5023   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.4234   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.3313   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.2774   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6013    0.5488    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7112    0.5832    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.0188    3.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallate	Generator
Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallic acid	Generator
Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallic acid	Generator
Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallate	Generator
Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallic acid	Generator

Chemical Formula

C₅₂H₄₂O₂₂

Average Molecular Weight

1018.8767

Monoisotopic Molecular Weight

1018.216773028

IUPAC Name

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29(60)9-19/h1-13,15-16,36,42-43,45-48,51,53-69H,14H2/t36-,42+,43-,45+,46+,47+,48+,51+/m0/s1

InChI Key

XLGRDEOFHNGKLV-OKJFZLKJSA-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

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	6.02	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	397.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	254.78 m³·mol⁻¹	ChemAxon
Polarizability	96.98 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	299.566	32859911
AllCCS	[M+H-H2O]+	299.931	32859911
AllCCS	[M+Na]+	299.067	32859911
AllCCS	[M+NH4]+	299.185	32859911
AllCCS	[M-H]-	296.113	32859911
AllCCS	[M+Na-2H]-	301.365	32859911
AllCCS	[M+HCOO]-	307.153	32859911
DeepCCS	[M+H]+	299.176	30932474
DeepCCS	[M-H]-	297.452	30932474
DeepCCS	[M-2H]-	331.485	30932474
DeepCCS	[M+Na]+	305.433	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 10V, Positive-QTOF	splash10-0gb9-6300001290-155943c41f8db2b707bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 20V, Positive-QTOF	splash10-0f92-1600053982-1ae1b6b82e618f3a9aa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 40V, Positive-QTOF	splash10-0ugi-1500091220-1cbc5c58dab1bfcb7946	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 10V, Negative-QTOF	splash10-014i-9500000133-836172703003233c9455	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 20V, Negative-QTOF	splash10-0fvs-0910001231-bfc20c4ebeea954c3c96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 40V, Negative-QTOF	splash10-002r-0940000010-2d1b041dbde4f61e6fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 10V, Positive-QTOF	splash10-00kb-6100000091-9d4a64a878e27f53cf3e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 20V, Positive-QTOF	splash10-00kb-4200000393-dd45fa43790d649cea82	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 40V, Positive-QTOF	splash10-0i6r-4800000139-7bdbdddd29cadefc5dcc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 10V, Negative-QTOF	splash10-014i-9100000000-416c1046a6bbb75fc438	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 20V, Negative-QTOF	splash10-00kb-2200000049-d55259c5e59531284485	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate 40V, Negative-QTOF	splash10-0a70-0950000035-c25f4f27648bdd55129f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001642

KNApSAcK ID

Not Available

Chemspider ID

59696210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101607200

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

Not Available

Showing metabocard for Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate (HMDB0301934)

MOL for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D MOL for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D SDF for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D-SDF for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

PDB for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D PDB for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

SMILES for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

INCHI for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

Structure for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D Structure for HMDB0301934 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra