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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:56:13 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037674

Secondary Accession Numbers

HMDB37674

Metabolite Identification

Common Name

Pavetannin B6

Description

Pavetannin B6, also known as cinnamtannin D-1, 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''. Pavetannin B6 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pavetannin B6 has been detected, but not quantified in, herbs and spices. This could make pavetannin B6 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309562D          

 63 72  0  0  0  0            999 V2000
    2.4171   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -4.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -3.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -2.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    5.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -5.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    2.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 62  1  0  0  0  0
 13 14  2  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 56  1  0  0  0  0
 16 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 52  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 53  1  0  0  0  0
 47 48  2  0  0  0  0
 47 60  1  0  0  0  0
 49 50  2  0  0  0  0
 49 58  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 59  1  0  0  0  0
 33 63  1  0  0  0  0
 63 37  1  0  0  0  0
M  END

HMDB0037674
     RDKit          3D
Pavetannin B6
 99108  0  0  0  0  0  0  0  0999 V2000
    2.5786    3.4446    4.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    2.5237    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.1864    4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.2847    3.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.0491    3.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.7226    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    2.0676    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.9700    2.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.4508    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.6307   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    2.3083   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    3.6599   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    4.2992   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    3.5761   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.2304   -2.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    2.2349   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    1.5289   -2.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    1.6035   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.5048   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.7088   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.8020   -2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.0508   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.1497   -3.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.7530   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -0.8520   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.1088   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.1774    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    0.2276   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.6489   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.7095    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -2.2348    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.6808    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.3917    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -5.7543    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -6.4738    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -7.8647    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -5.7993    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -6.5073    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -4.4133    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4953    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -0.1695    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5864   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.5096   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -2.2464   -2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.0374   -3.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.1619   -3.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.3751   -3.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125   -1.3021   -4.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.6553   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7049   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.0338   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.7413   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    1.7472    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5988    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.5106    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    3.5968    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    4.5307    4.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    2.7430    3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    2.7930    4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.8389    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.3632   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    2.2000   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864    0.2037   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.8539    5.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.8584    5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.3647    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    4.0219    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    4.2522   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    5.3577   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    3.7502   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    0.5326   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    0.5513   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.4465   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.7417   -3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.2297    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.1335    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.5911   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -2.0079    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -3.8477    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -6.2914    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.3275    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -7.5114    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.8974    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.8778    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.0247    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.6596   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -3.5699   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -2.7252   -4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.8196   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306    0.0166    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.5196    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    4.1966    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309562D          

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M  END
> <DATABASE_ID>
HMDB0037674

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

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

> <INCHI_KEY>
BYSRPHRKESMCPO-UHFFFAOYSA-N

> <FORMULA>
C45H36O18

> <MOLECULAR_WEIGHT>
864.7565

> <EXACT_MASS>
864.190164348

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
84.27467780666458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.911170094999999

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.014707025187052

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.597961065379815

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055260987

> <JCHEM_POLAR_SURFACE_AREA>
320.14

> <JCHEM_REFRACTIVITY>
216.70460000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037674
     RDKit          3D
Pavetannin B6
 99108  0  0  0  0  0  0  0  0999 V2000
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   -5.6125   -1.3021   -4.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.6553   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7049   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.0338   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.7413   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    1.7472    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5988    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.5106    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    3.5968    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    4.5307    4.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    2.7430    3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    2.7930    4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.8389    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.3632   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    2.2000   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864    0.2037   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.8539    5.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.8584    5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.3647    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    4.0219    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    4.2522   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    5.3577   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    3.7502   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    0.5326   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    0.5513   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.4465   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.7417   -3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.2297    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.1335    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.5911   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -2.0079    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -3.8477    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -6.2914    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.3275    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -7.5114    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.8974    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.8778    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.0247    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.6596   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -3.5699   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -2.7252   -4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.8196   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306    0.0166    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.5196    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    4.1966    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    4.5754    4.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    2.1521    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    1.1762    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743    1.9209   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    3.0457   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -0.3846   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    0.5729   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
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  7  9  1  0
  9 10  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.512  -4.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.993  -5.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.099  -4.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.726  -2.821   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.245  -2.398   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.138  -3.469   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.405  -6.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.925  -5.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.818  -6.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.192  -8.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.672  -8.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.779  -7.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.832  -1.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.458  -0.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.978   0.167   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.871  -0.904   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.085  -9.246   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.367  -6.880   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.800  -1.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.282  -1.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.390  -0.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.015   1.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.533   1.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.430   0.368   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.308  -2.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.063  -3.689   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.046  -4.758   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.526  -4.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.897  -2.837   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.788  -1.768   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.123   2.076   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.750   3.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.268   3.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.162   2.926   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.634  -5.401   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.654  -3.047   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.108   5.871   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.418   4.423   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.567   3.242   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.082   3.514   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.608   4.961   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.623   6.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.883   7.047   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.357   8.498   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.345   9.676   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.876   9.412   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.392   7.964   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.401   6.785   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.073   2.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.589   2.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.115   4.050   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.125   5.229   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.854  10.596   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.141   4.719   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.313  -2.174   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.604   1.660   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.611   2.476   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.547   0.887   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.632   4.319   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.907   7.691   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.377  -2.412   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.046 -10.092   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.869   5.482   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   16                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   62                                                  
CONECT   12    7   11                                                       
CONECT   13    4   14   55                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16    5   15   21                                                  
CONECT   17   10                                                            
CONECT   18    2                                                            
CONECT   19   20   24   25                                                  
CONECT   20   19   21   36                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   34                                                  
CONECT   24   19   23                                                       
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   61                                                  
CONECT   30   25   29                                                       
CONECT   31   22   32   57                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   63                                                  
CONECT   34   23   33   39                                                  
CONECT   35   28                                                            
CONECT   36   20                                                            
CONECT   37   38   42   43   63                                             
CONECT   38   37   39   54                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   52                                                  
CONECT   42   37   41                                                       
CONECT   43   37   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   60                                                  
CONECT   48   43   47                                                       
CONECT   49   40   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   41   51                                                       
CONECT   53   46                                                            
CONECT   54   38                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   31                                                            
CONECT   58   49                                                            
CONECT   59   51                                                            
CONECT   60   47                                                            
CONECT   61   29                                                            
CONECT   62   11                                                            
CONECT   63   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  144    0
END

COMPND    HMDB0037674
HETATM    1  O1  UNL     1       2.579   3.445   4.948  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.716   2.524   3.895  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.494   1.186   4.102  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.636   0.285   3.035  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.398  -1.049   3.320  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.994   0.723   1.790  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.213   2.068   1.599  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.077   2.970   2.642  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.574   2.451   0.326  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.198   1.631  -0.641  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.417   2.308  -1.077  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.620   3.660  -0.906  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.768   4.299  -1.313  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.759   3.576  -1.917  1.00  0.00           C  
HETATM   15  O4  UNL     1       8.930   4.230  -2.333  1.00  0.00           O  
HETATM   16  C12 UNL     1       7.601   2.235  -2.108  1.00  0.00           C  
HETATM   17  O5  UNL     1       8.626   1.529  -2.724  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.427   1.604  -1.686  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.240   1.505  -1.693  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.101   0.709  -1.457  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.078   0.802  -2.386  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.084   0.051  -2.233  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.117   0.150  -3.177  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.144  -0.753  -1.147  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.876  -0.852  -0.213  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.043  -0.109  -0.350  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.160  -0.177   0.631  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.443   0.228  -0.132  1.00  0.00           C  
HETATM   29  O8  UNL     1       4.473  -0.649  -1.231  1.00  0.00           O  
HETATM   30  O9  UNL     1       0.731  -1.710   0.879  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.516  -2.235   1.310  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.560  -3.681   1.116  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.618  -4.392   0.606  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.608  -5.754   0.435  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.496  -6.474   0.781  1.00  0.00           C  
HETATM   36  O10 UNL     1      -0.441  -7.865   0.623  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.595  -5.799   1.299  1.00  0.00           C  
HETATM   38  O11 UNL     1       1.736  -6.507   1.659  1.00  0.00           O  
HETATM   39  C28 UNL     1       0.565  -4.413   1.466  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.639  -1.495   0.593  1.00  0.00           C  
HETATM   41  O12 UNL     1      -1.531  -0.170   1.046  1.00  0.00           O  
HETATM   42  C30 UNL     1      -1.331  -1.586  -0.880  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.431  -1.510  -1.807  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.390  -2.246  -3.000  1.00  0.00           C  
HETATM   45  O13 UNL     1      -1.297  -3.037  -3.269  1.00  0.00           O  
HETATM   46  C33 UNL     1      -3.437  -2.162  -3.867  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.550  -1.375  -3.626  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.612  -1.302  -4.527  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.570  -0.655  -2.442  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.533  -0.705  -1.525  1.00  0.00           C  
HETATM   51  O15 UNL     1      -3.612   0.034  -0.368  1.00  0.00           O  
HETATM   52  C37 UNL     1      -4.774   0.741  -0.049  1.00  0.00           C  
HETATM   53  C38 UNL     1      -4.564   1.747   1.014  1.00  0.00           C  
HETATM   54  C39 UNL     1      -3.487   2.599   1.047  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.370   3.511   2.076  1.00  0.00           C  
HETATM   56  C41 UNL     1      -4.309   3.597   3.084  1.00  0.00           C  
HETATM   57  O16 UNL     1      -4.165   4.531   4.116  1.00  0.00           O  
HETATM   58  C42 UNL     1      -5.391   2.743   3.053  1.00  0.00           C  
HETATM   59  O17 UNL     1      -6.373   2.793   4.059  1.00  0.00           O  
HETATM   60  C43 UNL     1      -5.493   1.839   2.021  1.00  0.00           C  
HETATM   61  C44 UNL     1      -5.373   1.363  -1.294  1.00  0.00           C  
HETATM   62  O18 UNL     1      -4.455   2.200  -1.884  1.00  0.00           O  
HETATM   63  C45 UNL     1      -5.786   0.204  -2.192  1.00  0.00           C  
HETATM   64  H1  UNL     1       1.674   3.854   5.081  1.00  0.00           H  
HETATM   65  H2  UNL     1       2.213   0.858   5.091  1.00  0.00           H  
HETATM   66  H3  UNL     1       2.138  -1.365   4.238  1.00  0.00           H  
HETATM   67  H4  UNL     1       3.248   4.022   2.488  1.00  0.00           H  
HETATM   68  H5  UNL     1       4.832   4.252  -0.421  1.00  0.00           H  
HETATM   69  H6  UNL     1       6.916   5.358  -1.172  1.00  0.00           H  
HETATM   70  H7  UNL     1       9.686   3.750  -2.780  1.00  0.00           H  
HETATM   71  H8  UNL     1       8.539   0.533  -2.881  1.00  0.00           H  
HETATM   72  H9  UNL     1       6.369   0.551  -1.866  1.00  0.00           H  
HETATM   73  H10 UNL     1       1.135   1.446  -3.251  1.00  0.00           H  
HETATM   74  H11 UNL     1      -1.062   0.742  -3.973  1.00  0.00           H  
HETATM   75  H12 UNL     1       3.311  -1.230   0.917  1.00  0.00           H  
HETATM   76  H13 UNL     1       5.308   0.133   0.521  1.00  0.00           H  
HETATM   77  H14 UNL     1       4.422  -1.591  -0.920  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.613  -2.008   2.384  1.00  0.00           H  
HETATM   79  H16 UNL     1      -2.500  -3.848   0.328  1.00  0.00           H  
HETATM   80  H17 UNL     1      -2.454  -6.291   0.030  1.00  0.00           H  
HETATM   81  H18 UNL     1      -1.261  -8.327   0.240  1.00  0.00           H  
HETATM   82  H19 UNL     1       1.759  -7.511   1.539  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.432  -3.897   1.872  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.599  -1.878   0.881  1.00  0.00           H  
HETATM   85  H22 UNL     1      -0.676   0.025   1.478  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.911  -2.660  -1.006  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.268  -3.570  -4.128  1.00  0.00           H  
HETATM   88  H25 UNL     1      -3.433  -2.725  -4.804  1.00  0.00           H  
HETATM   89  H26 UNL     1      -5.600  -1.820  -5.378  1.00  0.00           H  
HETATM   90  H27 UNL     1      -5.531   0.017   0.315  1.00  0.00           H  
HETATM   91  H28 UNL     1      -2.756   2.520   0.248  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.524   4.197   2.116  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.855   4.575   4.830  1.00  0.00           H  
HETATM   94  H31 UNL     1      -7.152   2.152   4.002  1.00  0.00           H  
HETATM   95  H32 UNL     1      -6.371   1.176   2.029  1.00  0.00           H  
HETATM   96  H33 UNL     1      -6.274   1.921  -0.977  1.00  0.00           H  
HETATM   97  H34 UNL     1      -4.440   3.046  -1.391  1.00  0.00           H  
HETATM   98  H35 UNL     1      -6.536  -0.385  -1.649  1.00  0.00           H  
HETATM   99  H36 UNL     1      -6.172   0.573  -3.153  1.00  0.00           H  
CONECT    1    2   64
CONECT    2    3    3    8
CONECT    3    4   65
CONECT    4    5    6    6
CONECT    5   66
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   19   28
CONECT   11   12   12   18
CONECT   12   13   68
CONECT   13   14   14   69
CONECT   14   15   16
CONECT   15   70
CONECT   16   17   18   18
CONECT   17   71
CONECT   18   72
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   73
CONECT   22   23   24   24
CONECT   23   74
CONECT   24   25   42
CONECT   25   26   26   30
CONECT   26   27
CONECT   27   28   75
CONECT   28   29   76
CONECT   29   77
CONECT   30   31
CONECT   31   32   40   78
CONECT   32   33   33   39
CONECT   33   34   79
CONECT   34   35   35   80
CONECT   35   36   37
CONECT   36   81
CONECT   37   38   39   39
CONECT   38   82
CONECT   39   83
CONECT   40   41   42   84
CONECT   41   85
CONECT   42   43   86
CONECT   43   44   44   50
CONECT   44   45   46
CONECT   45   87
CONECT   46   47   47   88
CONECT   47   48   49
CONECT   48   89
CONECT   49   50   50   63
CONECT   50   51
CONECT   51   52
CONECT   52   53   61   90
CONECT   53   54   54   60
CONECT   54   55   91
CONECT   55   56   56   92
CONECT   56   57   58
CONECT   57   93
CONECT   58   59   60   60
CONECT   59   94
CONECT   60   95
CONECT   61   62   63   96
CONECT   62   97
CONECT   63   98   99
END

HMDB0037674
     RDKit          3D
Pavetannin B6
 99108  0  0  0  0  0  0  0  0999 V2000
    2.5786    3.4446    4.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    2.5237    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.1864    4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.2847    3.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.0491    3.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.7226    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    2.0676    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.9700    2.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.4508    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.6307   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    2.3083   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    3.6599   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    4.2992   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    3.5761   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.2304   -2.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    2.2349   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    1.5289   -2.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    1.6035   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.5048   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.7088   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.8020   -2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.0508   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.1497   -3.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.7530   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -0.8520   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.1088   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.1774    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    0.2276   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.6489   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.7095    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -2.2348    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.6808    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.3917    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -5.7543    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -6.4738    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -7.8647    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -5.7993    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -6.5073    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -4.4133    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4953    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -0.1695    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5864   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.5096   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -2.2464   -2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.0374   -3.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -2.1619   -3.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.3751   -3.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125   -1.3021   -4.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.6553   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7049   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.0338   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.7413   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    1.7472    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5988    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.5106    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    3.5968    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    4.5307    4.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    2.7430    3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    2.7930    4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.8389    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.3632   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    2.2000   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864    0.2037   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.8539    5.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.8584    5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.3647    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    4.0219    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    4.2522   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    5.3577   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    3.7502   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    0.5326   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    0.5513   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.4465   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.7417   -3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.2297    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.1335    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.5911   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -2.0079    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -3.8477    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -6.2914    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.3275    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -7.5114    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -3.8974    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.8778    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.0247    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.6596   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -3.5699   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -2.7252   -4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.8196   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306    0.0166    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.5196    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    4.1966    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    4.5754    4.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    2.1521    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    1.1762    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743    1.9209   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    3.0457   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -0.3846   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    0.5729   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 12 13  1  0
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 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin	HMDB
Cinnamtannin D-1	HMDB

Chemical Formula

C₄₅H₃₆O₁₈

Average Molecular Weight

864.7565

Monoisotopic Molecular Weight

864.190164348

IUPAC Name

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

Traditional Name

CAS Registry Number

86631-43-8

SMILES

OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

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

InChI Key

BYSRPHRKESMCPO-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037674)

Cellular substructure

Membrane (HMDB: HMDB0037674)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037674)

Source

Exogenous

Food

Food (HMDB: HMDB0037674)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037674)

Not Available

Nutrient (HMDB: HMDB0037674)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	320.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	216.7 m³·mol⁻¹	ChemAxon
Polarizability	84.27 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.838	30932474
DeepCCS	[M-H]-	272.943	30932474
DeepCCS	[M-2H]-	306.965	30932474
DeepCCS	[M+Na]+	280.985	30932474
AllCCS	[M+H]+	282.6	32859911
AllCCS	[M+H-H2O]+	282.5	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.7	32859911
AllCCS	[M-H]-	273.7	32859911
AllCCS	[M+Na-2H]-	278.1	32859911
AllCCS	[M+HCOO]-	283.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pavetannin B6	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O	9680.4	Standard polar	33892256
Pavetannin B6	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O	6782.3	Standard non polar	33892256
Pavetannin B6	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O	8713.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 10V, Positive-QTOF	splash10-0292-0300014490-e4875a4e4463bc507bb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 20V, Positive-QTOF	splash10-052p-0601084940-1f14cbc9fe1ffe0cc09e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 40V, Positive-QTOF	splash10-0a4i-0901020110-596b0deaaebcf59a211a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 10V, Negative-QTOF	splash10-03di-0100010290-067f77c5cec748ec847c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 20V, Negative-QTOF	splash10-0gw1-0940210450-15adc9b40464404c4107	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 40V, Negative-QTOF	splash10-01ti-0962422010-b814bfd4fff1a8085b68	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 10V, Negative-QTOF	splash10-03di-0000000090-337930111bacd434d3e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 20V, Negative-QTOF	splash10-03di-0000000390-4f771ecc51546e0586e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 40V, Negative-QTOF	splash10-08i0-0620020960-f78b332d15b0e2dae0a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 10V, Positive-QTOF	splash10-014i-0000000090-63be24eab9736d283fef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 20V, Positive-QTOF	splash10-014l-0010010890-a65f75dfefd1decf2b2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pavetannin B6 40V, Positive-QTOF	splash10-00dr-0910012660-26aaf706c4c5c49bed27	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

FDB016801

KNApSAcK ID

Not Available

Chemspider ID

22370090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13990885

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.. .

Showing metabocard for Pavetannin B6 (HMDB0037674)

MOL for HMDB0037674 (Pavetannin B6)

3D MOL for HMDB0037674 (Pavetannin B6)

3D SDF for HMDB0037674 (Pavetannin B6)

3D-SDF for HMDB0037674 (Pavetannin B6)

PDB for HMDB0037674 (Pavetannin B6)

3D PDB for HMDB0037674 (Pavetannin B6)

SMILES for HMDB0037674 (Pavetannin B6)

INCHI for HMDB0037674 (Pavetannin B6)

Structure for HMDB0037674 (Pavetannin B6)

3D Structure for HMDB0037674 (Pavetannin B6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra