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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:27 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041377

Secondary Accession Numbers

HMDB41377

Metabolite Identification

Common Name

Camelliatannin E

Description

Camelliatannin E belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin e has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin e a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061312372D          

 77 85  0  0  0  0            999 V2000
    0.7080   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    5.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -4.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -4.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -2.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    3.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    3.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    5.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    5.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  2  0  0  0  0
  2  3  2  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  2  0  0  0  0
  6  7  2  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 69  2  0  0  0  0
 12 13  1  0  0  0  0
 12 74  2  0  0  0  0
 13 14  2  0  0  0  0
 13 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 66  2  0  0  0  0
 15 76  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 48  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 63  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 58 59  1  0  0  0  0
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 60 61  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 75  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
M  END

HMDB0041377
     RDKit          3D
Camelliatannin E
115123  0  0  0  0  0  0  0  0999 V2000
    3.7735    2.2246   -3.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    2.4572   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.8007   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    3.0387   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    2.0527   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    2.0029    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.7931   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.3718   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.9032    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -1.2639    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.3362    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.5651    2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -2.6156    3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -3.6978    4.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -3.6697    5.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -4.8139    3.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -5.9019    4.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -4.8225    2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -6.0049    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -3.6808    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -3.8675    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -3.0339    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -3.5662   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -4.8050   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -5.2980   -2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -5.6145   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -6.8935   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -5.1313   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -5.9540    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.6360    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.4277    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.5003   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.5000   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    0.0373   -2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4858   -2.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -0.3221   -2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.0559   -3.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.4594   -4.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -1.3880   -4.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -1.0080   -3.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8279   -1.3379   -3.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -0.2821   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.0353   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    0.8069   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.7032   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    2.6932    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    2.9692    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587    3.9499    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    4.6733    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    5.6192    3.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.4066    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    5.1494    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    3.4551    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    0.8773   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    0.1063    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    0.0748   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.3634   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.0168   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.2493    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.8434    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    0.7437    2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    1.4742    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.3402    4.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    2.3582    2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    3.1457    3.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    2.4853    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    3.4062    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.7368    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    1.9079   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    2.2701   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    2.4564   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.3047   -2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    2.5047   -3.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464    1.9320   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    1.7940   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    1.7274   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312372D          

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M  END
> <DATABASE_ID>
HMDB0041377

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)33(61)37(28)65/h1-3,5-9,25-26,40-41,43-45,50-68H,4,10H2

> <INCHI_KEY>
XSWKCRGTEVOEIG-UHFFFAOYSA-N

> <FORMULA>
C49H38O28

> <MOLECULAR_WEIGHT>
1074.8092

> <EXACT_MASS>
1074.154960632

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
95.6472887330802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.7624571646666665

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.689584229807186

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.251149934593122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818541725585

> <JCHEM_POLAR_SURFACE_AREA>
498.8000000000001

> <JCHEM_REFRACTIVITY>
251.84330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041377
     RDKit          3D
Camelliatannin E
115123  0  0  0  0  0  0  0  0999 V2000
    3.7735    2.2246   -3.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    2.4572   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.8007   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    3.0387   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    2.0527   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    2.0029    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.7931   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.3718   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.9032    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -1.2639    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.3362    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.5651    2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -2.6156    3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -3.6978    4.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -3.6697    5.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -4.8139    3.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -5.9019    4.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -4.8225    2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -6.0049    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -3.6808    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -3.8675    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -3.0339    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -3.5662   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -4.8050   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -5.2980   -2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -5.6145   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -6.8935   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -5.1313   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -5.9540    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.6360    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.4277    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.5003   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.5000   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    0.0373   -2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4858   -2.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -0.3221   -2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.0559   -3.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.4594   -4.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -1.3880   -4.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -1.0080   -3.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3428   -0.2821   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9643    0.8069   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.7032   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    2.6932    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    2.9692    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587    3.9499    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    4.6733    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    5.6192    3.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.4066    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    5.1494    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    3.4551    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    0.8773   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    0.1063    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    0.0748   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.3634   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.0168   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.2493    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.8434    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    0.7437    2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    1.4742    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.3402    4.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    2.3582    2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    3.1457    3.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    2.4853    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    3.4062    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.7368    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    1.9079   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    2.2701   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    2.4564   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.3047   -2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    2.5047   -3.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464    1.9320   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    1.7940   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    1.7274   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254    1.3660    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    3.1204    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    4.1078   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2473    1.0477   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -1.1701   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.7197    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -4.5083    5.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -6.7736    4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6337   -4.7614   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -7.2975   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -6.8670   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.6982   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.0156   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    1.5266   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -1.9798   -5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.9569   -5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -1.0564   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    2.2673   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906    2.4248    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233    4.0927    3.1545 H   0  0  0  0  0  0  0  0  0  0  0  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       1.322  -6.279   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.062  -4.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.602  -4.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.401  -6.212   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.941  -6.178   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.822  -1.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.505  -1.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.539  -3.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.889  -4.149   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.747  -5.413   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.487   5.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.947   5.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332   5.041   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.208   5.041   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.673   8.407   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.443   9.741   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.983   1.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.753   0.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.983  -0.929   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.753  -2.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.983  -3.596   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.753  -4.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.133  -4.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.363  -6.263   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.133  -7.597   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.363  -8.931   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.443  -8.931   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.673  -7.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.443  -6.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.673  -4.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.443  -3.596   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.673  -2.262   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.443  -0.929   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.673   0.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.443   1.739   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.673   3.072   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.380  -8.945   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.121  -7.595   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.660  -7.562   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.459  -8.878   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.043  -2.289   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.127  -3.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.348  -3.083   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.381  -1.543   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.073  -1.036   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.529  -1.544   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.363  -0.929   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.133   0.405   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.363   1.739   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.133   3.072   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.293   0.405   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.947   3.072   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.177   1.739   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.947   0.405   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.266   0.438   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.479  -0.413   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.839   0.309   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.555  -4.091   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.205  -3.350   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.172  -1.810   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.489  -1.012   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.177   4.406   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.363   4.406   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.133   5.740   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.673   5.740   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.443   7.073   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.983   7.073   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.797   7.073   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.257   7.073   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.487   8.407   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.257   9.741   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.177   9.741   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.947   8.407   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.177   7.073   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.363   7.073   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.133   8.407   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.363   9.741   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4                                                            
CONECT    6    7   60                                                       
CONECT    7    6    8   56                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9                                                            
CONECT   11   12   69                                                       
CONECT   12   11   13   74                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13                                                            
CONECT   15   16   66   76                                                  
CONECT   16   15                                                            
CONECT   17   18   35                                                       
CONECT   18   17   19   51                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21                                                            
CONECT   23   24   30                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   25   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   23   29   31                                                  
CONECT   31   21   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   19   32   34                                                  
CONECT   34   33   35   48                                                  
CONECT   35   17   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38    1   37   39                                                  
CONECT   39    4   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42    2   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   34   47   49                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   63                                                       
CONECT   51   18                                                            
CONECT   52   13   53                                                       
CONECT   53   49   52   54                                                  
CONECT   54   45   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56    7   55   57                                                  
CONECT   57   56                                                            
CONECT   58   59                                                            
CONECT   59    9   58   60                                                  
CONECT   60    6   59   61                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   50   62   64                                                  
CONECT   64   63   65   75                                                  
CONECT   65   64   66                                                       
CONECT   66   15   65   67                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   11   68   70                                                  
CONECT   70   69   71   73                                                  
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   70   72   74                                                  
CONECT   74   12   73   75                                                  
CONECT   75   64   74   76                                                  
CONECT   76   15   75   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

COMPND    HMDB0041377
HETATM    1  O1  UNL     1       3.773   2.225  -3.492  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.065   2.457  -2.236  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.047   2.801  -1.520  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.265   3.039  -0.507  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.064   2.053  -0.554  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.465   2.003   0.683  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.330   0.793  -1.255  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.472  -0.372  -0.956  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.801  -0.903   0.259  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.375  -1.264   1.454  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.069  -0.336   2.282  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.281  -2.565   2.126  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.978  -2.616   3.354  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.023  -3.698   4.187  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.733  -3.670   5.381  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.314  -4.814   3.755  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.374  -5.902   4.614  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.377  -4.822   2.584  1.00  0.00           C  
HETATM   19  O8  UNL     1      -1.046  -6.005   2.296  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.402  -3.681   1.736  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.213  -3.867   0.500  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.242  -3.034   0.068  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.120  -3.566  -0.932  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.982  -4.805  -1.471  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.856  -5.298  -2.445  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.964  -5.614  -1.062  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.753  -6.894  -1.571  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.092  -5.131  -0.082  1.00  0.00           C  
HETATM   29  O11 UNL     1      -0.042  -5.954   0.321  1.00  0.00           O  
HETATM   30  C19 UNL     1      -2.483  -1.636   0.346  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.517  -1.428   1.070  1.00  0.00           O  
HETATM   32  O13 UNL     1      -1.723  -0.500  -0.093  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.951  -0.500  -1.257  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.531   0.037  -2.460  1.00  0.00           C  
HETATM   35  O14 UNL     1      -1.712   1.486  -2.252  1.00  0.00           O  
HETATM   36  C22 UNL     1      -2.943  -0.322  -2.703  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.174  -1.056  -3.889  1.00  0.00           C  
HETATM   38  O15 UNL     1      -2.107  -1.459  -4.674  1.00  0.00           O  
HETATM   39  C24 UNL     1      -4.445  -1.388  -4.300  1.00  0.00           C  
HETATM   40  C25 UNL     1      -5.523  -1.008  -3.556  1.00  0.00           C  
HETATM   41  O16 UNL     1      -6.828  -1.338  -3.948  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.343  -0.282  -2.387  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.048   0.035  -2.012  1.00  0.00           C  
HETATM   44  O17 UNL     1      -3.964   0.807  -0.835  1.00  0.00           O  
HETATM   45  C28 UNL     1      -5.054   1.703  -0.630  1.00  0.00           C  
HETATM   46  C29 UNL     1      -4.768   2.693   0.411  1.00  0.00           C  
HETATM   47  C30 UNL     1      -5.651   2.969   1.433  1.00  0.00           C  
HETATM   48  C31 UNL     1      -5.359   3.950   2.392  1.00  0.00           C  
HETATM   49  C32 UNL     1      -4.191   4.673   2.356  1.00  0.00           C  
HETATM   50  O18 UNL     1      -3.968   5.619   3.323  1.00  0.00           O  
HETATM   51  C33 UNL     1      -3.295   4.407   1.334  1.00  0.00           C  
HETATM   52  O19 UNL     1      -2.120   5.149   1.321  1.00  0.00           O  
HETATM   53  C34 UNL     1      -3.595   3.455   0.418  1.00  0.00           C  
HETATM   54  C35 UNL     1      -6.272   0.877  -0.378  1.00  0.00           C  
HETATM   55  O20 UNL     1      -6.121   0.106   0.752  1.00  0.00           O  
HETATM   56  C36 UNL     1      -6.555   0.075  -1.614  1.00  0.00           C  
HETATM   57  O21 UNL     1       2.726   0.363  -1.258  1.00  0.00           O  
HETATM   58  C37 UNL     1       3.508   0.017  -0.198  1.00  0.00           C  
HETATM   59  O22 UNL     1       3.700  -1.249   0.047  1.00  0.00           O  
HETATM   60  C38 UNL     1       4.212   0.843   0.774  1.00  0.00           C  
HETATM   61  C39 UNL     1       3.718   0.744   2.082  1.00  0.00           C  
HETATM   62  C40 UNL     1       4.186   1.474   3.135  1.00  0.00           C  
HETATM   63  O23 UNL     1       3.655   1.340   4.433  1.00  0.00           O  
HETATM   64  C41 UNL     1       5.195   2.358   2.924  1.00  0.00           C  
HETATM   65  O24 UNL     1       5.729   3.146   3.956  1.00  0.00           O  
HETATM   66  C42 UNL     1       5.720   2.485   1.623  1.00  0.00           C  
HETATM   67  O25 UNL     1       6.735   3.406   1.449  1.00  0.00           O  
HETATM   68  C43 UNL     1       5.247   1.737   0.544  1.00  0.00           C  
HETATM   69  C44 UNL     1       6.001   1.908  -0.715  1.00  0.00           C  
HETATM   70  C45 UNL     1       5.481   2.270  -1.945  1.00  0.00           C  
HETATM   71  C46 UNL     1       6.385   2.456  -2.993  1.00  0.00           C  
HETATM   72  C47 UNL     1       7.746   2.305  -2.888  1.00  0.00           C  
HETATM   73  O26 UNL     1       8.599   2.505  -3.965  1.00  0.00           O  
HETATM   74  C48 UNL     1       8.246   1.932  -1.631  1.00  0.00           C  
HETATM   75  O27 UNL     1       9.620   1.794  -1.566  1.00  0.00           O  
HETATM   76  C49 UNL     1       7.402   1.727  -0.539  1.00  0.00           C  
HETATM   77  O28 UNL     1       8.025   1.366   0.573  1.00  0.00           O  
HETATM   78  H1  UNL     1       2.652   3.120   0.546  1.00  0.00           H  
HETATM   79  H2  UNL     1       1.835   4.108  -0.626  1.00  0.00           H  
HETATM   80  H3  UNL     1       0.318   2.658  -1.179  1.00  0.00           H  
HETATM   81  H4  UNL     1       0.934   2.502   1.401  1.00  0.00           H  
HETATM   82  H5  UNL     1       1.247   1.048  -2.378  1.00  0.00           H  
HETATM   83  H6  UNL     1       0.998  -1.170  -1.685  1.00  0.00           H  
HETATM   84  H7  UNL     1       1.526  -1.720   3.720  1.00  0.00           H  
HETATM   85  H8  UNL     1       1.717  -4.508   5.945  1.00  0.00           H  
HETATM   86  H9  UNL     1      -0.064  -6.774   4.480  1.00  0.00           H  
HETATM   87  H10 UNL     1      -0.926  -6.844   2.792  1.00  0.00           H  
HETATM   88  H11 UNL     1      -3.984  -2.955  -1.238  1.00  0.00           H  
HETATM   89  H12 UNL     1      -4.634  -4.761  -2.796  1.00  0.00           H  
HETATM   90  H13 UNL     1      -2.349  -7.298  -2.283  1.00  0.00           H  
HETATM   91  H14 UNL     1       0.056  -6.867  -0.095  1.00  0.00           H  
HETATM   92  H15 UNL     1      -1.006  -1.698  -1.515  1.00  0.00           H  
HETATM   93  H16 UNL     1      -0.990  -0.016  -3.392  1.00  0.00           H  
HETATM   94  H17 UNL     1      -1.760   1.527  -1.286  1.00  0.00           H  
HETATM   95  H18 UNL     1      -2.280  -1.980  -5.518  1.00  0.00           H  
HETATM   96  H19 UNL     1      -4.608  -1.957  -5.222  1.00  0.00           H  
HETATM   97  H20 UNL     1      -7.614  -1.056  -3.389  1.00  0.00           H  
HETATM   98  H21 UNL     1      -5.178   2.267  -1.606  1.00  0.00           H  
HETATM   99  H22 UNL     1      -6.591   2.425   1.485  1.00  0.00           H  
HETATM  100  H23 UNL     1      -6.123   4.093   3.154  1.00  0.00           H  
HETATM  101  H24 UNL     1      -3.116   6.199   3.358  1.00  0.00           H  
HETATM  102  H25 UNL     1      -1.416   5.013   0.601  1.00  0.00           H  
HETATM  103  H26 UNL     1      -2.903   3.258  -0.389  1.00  0.00           H  
HETATM  104  H27 UNL     1      -7.185   1.523  -0.215  1.00  0.00           H  
HETATM  105  H28 UNL     1      -5.422   0.429   1.350  1.00  0.00           H  
HETATM  106  H29 UNL     1      -7.304   0.599  -2.232  1.00  0.00           H  
HETATM  107  H30 UNL     1      -7.032  -0.884  -1.252  1.00  0.00           H  
HETATM  108  H31 UNL     1       2.914   0.013   2.332  1.00  0.00           H  
HETATM  109  H32 UNL     1       4.020   1.896   5.194  1.00  0.00           H  
HETATM  110  H33 UNL     1       6.474   3.775   3.726  1.00  0.00           H  
HETATM  111  H34 UNL     1       7.228   3.744   0.702  1.00  0.00           H  
HETATM  112  H35 UNL     1       5.996   2.744  -3.975  1.00  0.00           H  
HETATM  113  H36 UNL     1       9.597   2.401  -3.906  1.00  0.00           H  
HETATM  114  H37 UNL     1      10.127   1.463  -0.743  1.00  0.00           H  
HETATM  115  H38 UNL     1       8.051   1.068   1.462  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   70
CONECT    3    4
CONECT    4    5   78   79
CONECT    5    6    7   80
CONECT    6   81
CONECT    7    8   57   82
CONECT    8    9   33   83
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   84
CONECT   14   15   16   16
CONECT   15   85
CONECT   16   17   18
CONECT   17   86
CONECT   18   19   20   20
CONECT   19   87
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   30
CONECT   23   24   24   88
CONECT   24   25   26
CONECT   25   89
CONECT   26   27   28   28
CONECT   27   90
CONECT   28   29
CONECT   29   91
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   37   43
CONECT   37   38   39
CONECT   38   95
CONECT   39   40   40   96
CONECT   40   41   42
CONECT   41   97
CONECT   42   43   43   56
CONECT   43   44
CONECT   44   45
CONECT   45   46   54   98
CONECT   46   47   47   53
CONECT   47   48   99
CONECT   48   49   49  100
CONECT   49   50   51
CONECT   50  101
CONECT   51   52   53   53
CONECT   52  102
CONECT   53  103
CONECT   54   55   56  104
CONECT   55  105
CONECT   56  106  107
CONECT   57   58
CONECT   58   59   59   60
CONECT   60   61   61   68
CONECT   61   62  108
CONECT   62   63   64   64
CONECT   63  109
CONECT   64   65   66
CONECT   65  110
CONECT   66   67   68   68
CONECT   67  111
CONECT   68   69
CONECT   69   70   70   76
CONECT   70   71
CONECT   71   72   72  112
CONECT   72   73   74
CONECT   73  113
CONECT   74   75   76   76
CONECT   75  114
CONECT   76   77
CONECT   77  115
END

HMDB0041377
     RDKit          3D
Camelliatannin E
115123  0  0  0  0  0  0  0  0999 V2000
    3.7735    2.2246   -3.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    2.4572   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.8007   -1.5204 O   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

Not Available

Chemical Formula

C₄₉H₃₈O₂₈

Average Molecular Weight

1074.8092

Monoisotopic Molecular Weight

1074.154960632

IUPAC Name

10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione

Traditional Name

CAS Registry Number

148132-92-7

SMILES

OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)33(61)37(28)65/h1-3,5-9,25-26,40-41,43-45,50-68H,4,10H2

InChI Key

XSWKCRGTEVOEIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

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: HMDB0041377)

Cellular substructure

Membrane (HMDB: HMDB0041377)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041377)

Source

Exogenous

Food

Food (HMDB: HMDB0041377)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041377)

Not Available

Nutrient (HMDB: HMDB0041377)

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	2.15 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	498.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	251.84 m³·mol⁻¹	ChemAxon
Polarizability	95.65 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	299.704	30932474
DeepCCS	[M-H]-	297.981	30932474
DeepCCS	[M-2H]-	332.014	30932474
DeepCCS	[M+Na]+	306.033	30932474
AllCCS	[M+H]+	294.8	32859911
AllCCS	[M+H-H2O]+	295.5	32859911
AllCCS	[M+NH4]+	294.2	32859911
AllCCS	[M+Na]+	294.0	32859911
AllCCS	[M-H]-	304.8	32859911
AllCCS	[M+Na-2H]-	309.9	32859911
AllCCS	[M+HCOO]-	315.5	32859911

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 - Camelliatannin E 10V, Positive-QTOF	splash10-0a6r-9112000004-b22bc2ecf101e5c4d628	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 20V, Positive-QTOF	splash10-0a4s-9302000704-3fb2b83310b8bdfd1d02	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 40V, Positive-QTOF	splash10-0w90-5904010001-f67009c5e5c96e880235	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 10V, Negative-QTOF	splash10-00dl-9025003000-c81c202bbe74ddd5703d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 20V, Negative-QTOF	splash10-0k9m-7974000600-3b563e5f32571af6f278	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 40V, Negative-QTOF	splash10-01ox-3209010200-d8494da08571ad5630fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 10V, Negative-QTOF	splash10-00di-9000000000-5e4bdd4acc7d4976d885	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 20V, Negative-QTOF	splash10-00xu-8009000000-96ef0d1669733a374cb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 40V, Negative-QTOF	splash10-03dr-3029001001-6d03be52f3d8f1b55476	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 10V, Positive-QTOF	splash10-004i-9000001100-792ecb22e46333dd0b7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 20V, Positive-QTOF	splash10-056r-9107001203-f5e9ed83a721b5fcbd2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin E 40V, Positive-QTOF	splash10-00xr-3409001000-88a52968270052c38a4f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021308

KNApSAcK ID

C00009333

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753128

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 Camelliatannin E (HMDB0041377)

MOL for HMDB0041377 (Camelliatannin E)

3D MOL for HMDB0041377 (Camelliatannin E)

3D SDF for HMDB0041377 (Camelliatannin E)

3D-SDF for HMDB0041377 (Camelliatannin E)

PDB for HMDB0041377 (Camelliatannin E)

3D PDB for HMDB0041377 (Camelliatannin E)

SMILES for HMDB0041377 (Camelliatannin E)

INCHI for HMDB0041377 (Camelliatannin E)

Structure for HMDB0041377 (Camelliatannin E)

3D Structure for HMDB0041377 (Camelliatannin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra