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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:35 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035163

Secondary Accession Numbers

HMDB35163

Metabolite Identification

Common Name

Chestanin

Description

Chestanin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Chestanin has been detected, but not quantified in, nuts. This could make chestanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chestanin.

Structure

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


  Mrv0541 05061308162D          

 66 71  0  0  0  0            999 V2000
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1460   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  2  0  0  0  0
 20  3  1  0  0  0  0
 21  4  2  0  0  0  0
 22  6  2  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 15  1  0  0  0  0
 34 31  2  0  0  0  0
 35 18  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41  8  1  0  0  0  0
 42  9  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 28  1  0  0  0  0
 53 29  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 58 37  2  0  0  0  0
 59 38  2  0  0  0  0
 60 10  1  0  0  0  0
 60 37  1  0  0  0  0
 61 11  1  0  0  0  0
 61 38  1  0  0  0  0
 62 22  1  0  0  0  0
 62 34  1  0  0  0  0
 63 23  1  0  0  0  0
 63 39  1  0  0  0  0
 64 24  1  0  0  0  0
 64 40  1  0  0  0  0
 65 35  1  0  0  0  0
 65 39  1  0  0  0  0
 66 36  1  0  0  0  0
 66 40  1  0  0  0  0
M  END

HMDB0035163
     RDKit          3D
Chestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.4191   -2.1289    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.3571    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.0003    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.4905    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    0.0661    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.8828    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038   -1.2576    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -2.2138    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.7031   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -1.0623   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.3469   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    0.4301   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    1.1055   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2676    2.5750   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    3.3054   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    1.0944    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1874    1.6581    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494   -0.3000    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.3508    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -1.1958   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110   -2.3284    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.2562   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.8129   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.6206   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.8925   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -3.2385   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -3.7572   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.1369   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -2.8788   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.3901   -2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -1.5000   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.7148   -2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    0.6601   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.3843   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.6431    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.3075    0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -0.7132    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.4991    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -1.1698    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -0.3346    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -0.0396    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449    0.8148    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469   -0.5650    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7727   -0.2689    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4855    0.7385    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5209    0.0906   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0237   -0.8824    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9690   -1.8429    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0633   -1.2284   -0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6388   -0.2315    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980   -0.7112    2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6372    1.2833    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3199    1.4826    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1834    1.6732    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1824    2.9877    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -1.4008    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.9320   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.7049    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    2.7573   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    3.4887   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    4.8715   -1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.7607   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    3.4990   -4.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    1.3868   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    0.6293   -4.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.0299   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.0682    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    1.6051    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.3576    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.6817    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    0.4241    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749    0.6914   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451    2.6874   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    3.0462   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526    2.9435   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    1.7431    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2710    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -0.6720    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522   -0.0165    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6420   -1.4356   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333   -3.1161    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    1.5083   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    1.3680   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -3.9538    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -5.6398   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -4.3522   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -2.5763    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -1.3412    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    0.1293    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    1.2300    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308162D          

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M  END
> <DATABASE_ID>
HMDB0035163

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)=C3)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O26/c41-8-23-27(51)29(53)32(56)39(63-23)65-35-18(45)1-12(2-19(35)46)10-60-37(58)14-5-16(43)25(49)22(6-14)62-34-15(7-17(44)26(50)31(34)55)38(59)61-11-13-3-20(47)36(21(48)4-13)66-40-33(57)30(54)28(52)24(9-42)64-40/h1-7,23-24,27-30,32-33,39-57H,8-11H2

> <INCHI_KEY>
NSFIWSANZNJXLP-UHFFFAOYSA-N

> <FORMULA>
C40H42O26

> <MOLECULAR_WEIGHT>
938.7459

> <EXACT_MASS>
938.196431516

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
87.83868708602128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.9459215633333332

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7756191370196905

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.652766930593781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835323600973722

> <JCHEM_POLAR_SURFACE_AREA>
442.66000000000014

> <JCHEM_REFRACTIVITY>
211.65330000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035163
     RDKit          3D
Chestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.4191   -2.1289    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.3571    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.0003    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.4905    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    0.0661    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.8828    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038   -1.2576    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -2.2138    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.7031   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -1.0623   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.3469   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    0.4301   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    1.1055   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9013    1.0944    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1665    0.8129   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3067   -3.7572   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.1369   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -2.8788   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4409   -1.5000   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.7148   -2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4225    1.2300    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9131    1.3635   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -1.5443    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2382   -2.6085    0.9229 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     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.674  27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.006  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.006  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.339  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.340   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  31.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.005  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.340  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.340  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.673  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.673  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.340  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.005  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.674  29.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.006  29.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -24.006  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339  32.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -25.340  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  33.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.673  34.650   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.339  20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.006  33.880   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.340  30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.339  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.006  23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -24.006  32.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -26.674   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -20.005  30.030   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -26.674  15.400   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -18.672  23.100   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.338   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -22.673   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -28.007  30.030   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -22.673  30.030   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -26.674  18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -18.672  20.020   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -25.340   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -20.005  34.650   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -22.673   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -22.673  36.190   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -21.339  18.480   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -25.340  34.650   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -20.005  16.170   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -25.340  22.330   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -21.339  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -24.006  24.640   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -24.006  20.020   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -22.673   6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -22.673  31.570   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -20.005   6.930   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -25.340  31.570   0.000  0.00  0.00           O+0
CONECT    1   12   18                                                       
CONECT    2   12   19                                                       
CONECT    3   13   20                                                       
CONECT    4   13   21                                                       
CONECT    5   14   16                                                       
CONECT    6   14   22                                                       
CONECT    7   15   17                                                       
CONECT    8   23   41                                                       
CONECT    9   24   42                                                       
CONECT   10   12   60                                                       
CONECT   11   13   61                                                       
CONECT   12    1    2   10                                                  
CONECT   13    3    4   11                                                  
CONECT   14    5    6   37                                                  
CONECT   15    7   34   38                                                  
CONECT   16    5   25   43                                                  
CONECT   17    7   26   44                                                  
CONECT   18    1   35   45                                                  
CONECT   19    2   35   46                                                  
CONECT   20    3   36   47                                                  
CONECT   21    4   36   48                                                  
CONECT   22    6   25   62                                                  
CONECT   23    8   27   63                                                  
CONECT   24    9   28   64                                                  
CONECT   25   16   22   49                                                  
CONECT   26   17   31   50                                                  
CONECT   27   23   29   51                                                  
CONECT   28   24   30   52                                                  
CONECT   29   27   32   53                                                  
CONECT   30   28   33   54                                                  
CONECT   31   26   34   55                                                  
CONECT   32   29   39   56                                                  
CONECT   33   30   40   57                                                  
CONECT   34   15   31   62                                                  
CONECT   35   18   19   65                                                  
CONECT   36   20   21   66                                                  
CONECT   37   14   58   60                                                  
CONECT   38   15   59   61                                                  
CONECT   39   32   63   65                                                  
CONECT   40   33   64   66                                                  
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   10   37                                                       
CONECT   61   11   38                                                       
CONECT   62   22   34                                                       
CONECT   63   23   39                                                       
CONECT   64   24   40                                                       
CONECT   65   35   39                                                       
CONECT   66   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

COMPND    HMDB0035163
HETATM    1  O1  UNL     1       3.419  -2.129   1.185  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.594  -1.357   0.632  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.743   0.000   0.824  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.789   0.491   1.622  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.082   0.066   1.039  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.884  -0.883   1.646  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.104  -1.258   1.065  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.910  -2.214   1.677  1.00  0.00           O  
HETATM    9  C6  UNL     1       7.538  -0.703  -0.109  1.00  0.00           C  
HETATM   10  O4  UNL     1       8.738  -1.062  -0.692  1.00  0.00           O  
HETATM   11  C7  UNL     1       9.899  -0.347  -0.379  1.00  0.00           C  
HETATM   12  O5  UNL     1      10.295   0.430  -1.493  1.00  0.00           O  
HETATM   13  C8  UNL     1      11.459   1.106  -1.231  1.00  0.00           C  
HETATM   14  C9  UNL     1      11.268   2.575  -1.612  1.00  0.00           C  
HETATM   15  O6  UNL     1      12.447   3.305  -1.357  1.00  0.00           O  
HETATM   16  C10 UNL     1      11.901   1.094   0.201  1.00  0.00           C  
HETATM   17  O7  UNL     1      13.187   1.658   0.230  1.00  0.00           O  
HETATM   18  C11 UNL     1      12.049  -0.300   0.768  1.00  0.00           C  
HETATM   19  O8  UNL     1      11.650  -0.351   2.105  1.00  0.00           O  
HETATM   20  C12 UNL     1      11.093  -1.196  -0.031  1.00  0.00           C  
HETATM   21  O9  UNL     1      10.811  -2.328   0.688  1.00  0.00           O  
HETATM   22  C13 UNL     1       6.727   0.256  -0.723  1.00  0.00           C  
HETATM   23  O10 UNL     1       7.166   0.813  -1.905  1.00  0.00           O  
HETATM   24  C14 UNL     1       5.528   0.621  -0.147  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.513  -1.892  -0.184  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.347  -3.238  -0.383  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.307  -3.757  -1.153  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.227  -5.137  -1.293  1.00  0.00           O  
HETATM   29  C18 UNL     1      -0.575  -2.879  -1.724  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.615  -3.390  -2.492  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.441  -1.500  -1.545  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.384  -0.715  -2.166  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.318   0.660  -2.074  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.864   1.384  -1.046  1.00  0.00           C  
HETATM   35  C22 UNL     1      -2.537   0.643   0.027  1.00  0.00           C  
HETATM   36  O14 UNL     1      -3.048   1.307   0.958  1.00  0.00           O  
HETATM   37  O15 UNL     1      -2.632  -0.713   0.065  1.00  0.00           O  
HETATM   38  C23 UNL     1      -3.250  -1.499   1.050  1.00  0.00           C  
HETATM   39  C24 UNL     1      -4.673  -1.170   1.134  1.00  0.00           C  
HETATM   40  C25 UNL     1      -5.182  -0.335   2.101  1.00  0.00           C  
HETATM   41  C26 UNL     1      -6.545  -0.040   2.161  1.00  0.00           C  
HETATM   42  O16 UNL     1      -7.045   0.815   3.153  1.00  0.00           O  
HETATM   43  C27 UNL     1      -7.447  -0.565   1.262  1.00  0.00           C  
HETATM   44  O17 UNL     1      -8.773  -0.269   1.333  1.00  0.00           O  
HETATM   45  C28 UNL     1      -9.485   0.739   0.694  1.00  0.00           C  
HETATM   46  O18 UNL     1     -10.521   0.091  -0.021  1.00  0.00           O  
HETATM   47  C29 UNL     1     -11.024  -0.882   0.868  1.00  0.00           C  
HETATM   48  C30 UNL     1     -11.969  -1.843   0.162  1.00  0.00           C  
HETATM   49  O19 UNL     1     -13.063  -1.228  -0.394  1.00  0.00           O  
HETATM   50  C31 UNL     1     -11.639  -0.231   2.069  1.00  0.00           C  
HETATM   51  O20 UNL     1     -12.898  -0.711   2.370  1.00  0.00           O  
HETATM   52  C32 UNL     1     -11.637   1.283   1.837  1.00  0.00           C  
HETATM   53  O21 UNL     1     -12.320   1.483   0.642  1.00  0.00           O  
HETATM   54  C33 UNL     1     -10.183   1.673   1.676  1.00  0.00           C  
HETATM   55  O22 UNL     1     -10.182   2.988   1.162  1.00  0.00           O  
HETATM   56  C34 UNL     1      -6.929  -1.401   0.298  1.00  0.00           C  
HETATM   57  O23 UNL     1      -7.857  -1.932  -0.615  1.00  0.00           O  
HETATM   58  C35 UNL     1      -5.588  -1.705   0.220  1.00  0.00           C  
HETATM   59  C36 UNL     1      -1.770   2.757  -1.012  1.00  0.00           C  
HETATM   60  C37 UNL     1      -1.134   3.489  -1.984  1.00  0.00           C  
HETATM   61  O24 UNL     1      -1.047   4.872  -1.937  1.00  0.00           O  
HETATM   62  C38 UNL     1      -0.569   2.761  -3.044  1.00  0.00           C  
HETATM   63  O25 UNL     1       0.073   3.499  -4.024  1.00  0.00           O  
HETATM   64  C39 UNL     1      -0.661   1.387  -3.082  1.00  0.00           C  
HETATM   65  O26 UNL     1      -0.120   0.629  -4.105  1.00  0.00           O  
HETATM   66  C40 UNL     1       0.607  -1.030  -0.774  1.00  0.00           C  
HETATM   67  H1  UNL     1       3.752   0.068   2.663  1.00  0.00           H  
HETATM   68  H2  UNL     1       3.786   1.605   1.652  1.00  0.00           H  
HETATM   69  H3  UNL     1       5.619  -1.358   2.568  1.00  0.00           H  
HETATM   70  H4  UNL     1       7.677  -2.682   2.545  1.00  0.00           H  
HETATM   71  H5  UNL     1       9.722   0.424   0.421  1.00  0.00           H  
HETATM   72  H6  UNL     1      12.275   0.691  -1.845  1.00  0.00           H  
HETATM   73  H7  UNL     1      10.945   2.687  -2.667  1.00  0.00           H  
HETATM   74  H8  UNL     1      10.484   3.046  -0.988  1.00  0.00           H  
HETATM   75  H9  UNL     1      13.153   2.943  -1.968  1.00  0.00           H  
HETATM   76  H10 UNL     1      11.277   1.743   0.843  1.00  0.00           H  
HETATM   77  H11 UNL     1      13.700   1.271   0.983  1.00  0.00           H  
HETATM   78  H12 UNL     1      13.091  -0.672   0.701  1.00  0.00           H  
HETATM   79  H13 UNL     1      10.752  -0.016   2.254  1.00  0.00           H  
HETATM   80  H14 UNL     1      11.642  -1.436  -0.975  1.00  0.00           H  
HETATM   81  H15 UNL     1      10.933  -3.116   0.120  1.00  0.00           H  
HETATM   82  H16 UNL     1       6.638   1.508  -2.402  1.00  0.00           H  
HETATM   83  H17 UNL     1       4.896   1.368  -0.625  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.036  -3.954   0.061  1.00  0.00           H  
HETATM   85  H19 UNL     1      -0.455  -5.640  -1.805  1.00  0.00           H  
HETATM   86  H20 UNL     1      -1.772  -4.352  -2.663  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.113  -2.576   0.741  1.00  0.00           H  
HETATM   88  H22 UNL     1      -2.802  -1.341   2.062  1.00  0.00           H  
HETATM   89  H23 UNL     1      -4.551   0.129   2.870  1.00  0.00           H  
HETATM   90  H24 UNL     1      -6.423   1.230   3.841  1.00  0.00           H  
HETATM   91  H25 UNL     1      -8.913   1.364  -0.006  1.00  0.00           H  
HETATM   92  H26 UNL     1     -10.196  -1.544   1.258  1.00  0.00           H  
HETATM   93  H27 UNL     1     -12.238  -2.608   0.923  1.00  0.00           H  
HETATM   94  H28 UNL     1     -11.346  -2.385  -0.594  1.00  0.00           H  
HETATM   95  H29 UNL     1     -13.896  -1.513   0.062  1.00  0.00           H  
HETATM   96  H30 UNL     1     -11.021  -0.372   3.005  1.00  0.00           H  
HETATM   97  H31 UNL     1     -13.548   0.027   2.238  1.00  0.00           H  
HETATM   98  H32 UNL     1     -12.111   1.820   2.657  1.00  0.00           H  
HETATM   99  H33 UNL     1     -11.859   2.042  -0.006  1.00  0.00           H  
HETATM  100  H34 UNL     1      -9.677   1.700   2.661  1.00  0.00           H  
HETATM  101  H35 UNL     1      -9.875   3.036   0.238  1.00  0.00           H  
HETATM  102  H36 UNL     1      -7.538  -2.565  -1.363  1.00  0.00           H  
HETATM  103  H37 UNL     1      -5.216  -2.374  -0.564  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.222   3.303  -0.171  1.00  0.00           H  
HETATM  105  H39 UNL     1      -0.598   5.434  -2.618  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.494   3.038  -4.801  1.00  0.00           H  
HETATM  107  H41 UNL     1       0.361   1.078  -4.855  1.00  0.00           H  
HETATM  108  H42 UNL     1       0.707   0.029  -0.639  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   67   68
CONECT    5    6    6   24
CONECT    6    7   69
CONECT    7    8    9    9
CONECT    8   70
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   71
CONECT   12   13
CONECT   13   14   16   72
CONECT   14   15   73   74
CONECT   15   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   20   78
CONECT   19   79
CONECT   20   21   80
CONECT   21   81
CONECT   22   23   24   24
CONECT   23   82
CONECT   24   83
CONECT   25   26   26   66
CONECT   26   27   84
CONECT   27   28   29   29
CONECT   28   85
CONECT   29   30   31
CONECT   30   86
CONECT   31   32   66   66
CONECT   32   33
CONECT   33   34   64   64
CONECT   34   35   59   59
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   87   88
CONECT   39   40   40   58
CONECT   40   41   89
CONECT   41   42   43   43
CONECT   42   90
CONECT   43   44   56
CONECT   44   45
CONECT   45   46   54   91
CONECT   46   47
CONECT   47   48   50   92
CONECT   48   49   93   94
CONECT   49   95
CONECT   50   51   52   96
CONECT   51   97
CONECT   52   53   54   98
CONECT   53   99
CONECT   54   55  100
CONECT   55  101
CONECT   56   57   58   58
CONECT   57  102
CONECT   58  103
CONECT   59   60  104
CONECT   60   61   62   62
CONECT   61  105
CONECT   62   63   64
CONECT   63  106
CONECT   64   65
CONECT   65  107
CONECT   66  108
END

HMDB0035163
     RDKit          3D
Chestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.4191   -2.1289    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.3571    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.0003    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.4905    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    0.0661    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.8828    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038   -1.2576    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -2.2138    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.7031   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -1.0623   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   -0.3469   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    0.4301   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    1.1055   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2676    2.5750   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    3.3054   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    1.0944    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1874    1.6581    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494   -0.3000    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.3508    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -1.1958   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110   -2.3284    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.2562   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.8129   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.6206   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.8925   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -3.2385   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -3.7572   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.1369   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -2.8788   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.3901   -2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -1.5000   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.7148   -2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    0.6601   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.3843   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.6431    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.3075    0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -0.7132    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.4991    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -1.1698    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -0.3346    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -0.0396    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449    0.8148    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469   -0.5650    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7727   -0.2689    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4855    0.7385    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5209    0.0906   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0237   -0.8824    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9690   -1.8429    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0633   -1.2284   -0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6388   -0.2315    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980   -0.7112    2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6372    1.2833    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3199    1.4826    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1834    1.6732    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1824    2.9877    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -1.4008    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.9320   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.7049    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    2.7573   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    3.4887   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    4.8715   -1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.7607   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    3.4990   -4.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    1.3868   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    0.6293   -4.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.0299   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.0682    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    1.6051    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.3576    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.6817    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    0.4241    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749    0.6914   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451    2.6874   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    3.0462   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526    2.9435   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    1.7431    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2710    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -0.6720    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522   -0.0165    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6420   -1.4356   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333   -3.1161    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    1.5083   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    1.3680   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -3.9538    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -5.6398   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -4.3522   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -2.5763    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -1.3412    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    0.1293    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    1.2300    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9131    1.3635   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -1.5443    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2382   -2.6085    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3461   -2.3851   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8960   -1.5130    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0209   -0.3723    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5476    0.0267    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1106    1.8198    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8587    2.0416   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6768    1.7002    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752    3.0361    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385   -2.5653   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -2.3745   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    3.3034   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    5.4341   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    3.0383   -4.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.0782   -4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    0.0288   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Chestanin a	HMDB
MP3	HMDB
(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₄₂O₂₆

Average Molecular Weight

938.7459

Monoisotopic Molecular Weight

938.196431516

IUPAC Name

(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

68325-50-8

SMILES

OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)=C3)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H42O26/c41-8-23-27(51)29(53)32(56)39(63-23)65-35-18(45)1-12(2-19(35)46)10-60-37(58)14-5-16(43)25(49)22(6-14)62-34-15(7-17(44)26(50)31(34)55)38(59)61-11-13-3-20(47)36(21(48)4-13)66-40-33(57)30(54)28(52)24(9-42)64-40/h1-7,23-24,27-30,32-33,39-57H,8-11H2

InChI Key

NSFIWSANZNJXLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Diphenylether
Galloyl ester
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Glycosyl compound
Diaryl ether
Benzoate ester
Benzyloxycarbonyl
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Phenoxy compound
Resorcinol
Phenol ether
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035163)
Cytoplasm (HMDB: HMDB0035163)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035163)

Source

Exogenous

Food

Food (HMDB: HMDB0035163)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0035163)

Not Available

Nutrient (HMDB: HMDB0035163)

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	1.04 g/L	ALOGPS
logP	1.19	ALOGPS
logP	-0.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	442.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	211.65 m³·mol⁻¹	ChemAxon
Polarizability	87.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	282.166	30932474
DeepCCS	[M-H]-	280.431	30932474
DeepCCS	[M-2H]-	314.463	30932474
DeepCCS	[M+Na]+	288.537	30932474
AllCCS	[M+H]+	266.5	32859911
AllCCS	[M+H-H2O]+	267.2	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	265.7	32859911
AllCCS	[M-H]-	269.9	32859911
AllCCS	[M+Na-2H]-	274.5	32859911
AllCCS	[M+HCOO]-	279.5	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 - Chestanin 10V, Positive-QTOF	splash10-05i9-0202214905-d3a08f55fd3408e4786c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 20V, Positive-QTOF	splash10-08fr-0403309701-bb9cc78a4165622df837	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 40V, Positive-QTOF	splash10-08g0-1614729421-19c09ebaed8f7024b849	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 10V, Negative-QTOF	splash10-00p0-0200225729-5ffe24d63edd7003a9a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 20V, Negative-QTOF	splash10-00or-0500433913-5588439ad253d5024ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 40V, Negative-QTOF	splash10-08i0-4905507220-306d06c812afc5a32ee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 10V, Positive-QTOF	splash10-054t-0911102702-55d0a84f50bc1c1bb850	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 20V, Positive-QTOF	splash10-07vi-0300109400-a7ae41f0e163d14344c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 40V, Positive-QTOF	splash10-06ri-9603122488-c9a7c9d9e083eddb3736	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 10V, Negative-QTOF	splash10-000i-0109008005-fbb0102959b483f49a95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 20V, Negative-QTOF	splash10-00ks-2352029165-5e8c41e9cf4f581c2e4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chestanin 40V, Negative-QTOF	splash10-08or-1002957322-87076d829334b868bd40	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013801

KNApSAcK ID

C00042384

Chemspider ID

382600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

432620

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 Chestanin (HMDB0035163)

MOL for HMDB0035163 (Chestanin)

3D MOL for HMDB0035163 (Chestanin)

3D SDF for HMDB0035163 (Chestanin)

3D-SDF for HMDB0035163 (Chestanin)

PDB for HMDB0035163 (Chestanin)

3D PDB for HMDB0035163 (Chestanin)

SMILES for HMDB0035163 (Chestanin)

INCHI for HMDB0035163 (Chestanin)

Structure for HMDB0035163 (Chestanin)

3D Structure for HMDB0035163 (Chestanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra