Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:45:17 UTC

Update Date

2021-09-24 10:45:17 UTC

HMDB ID

HMDB0304564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

dihydrotricin

Description

Hemsleyanoside B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Hemsleyanoside B.

Structure

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


  Mrv1652308141918262D          

 56 62  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    5.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6608    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    6.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  6  0  0  0
 26 15  1  1  0  0  0
 27 18  1  0  0  0  0
 28 19  1  6  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 30  1  6  0  0  0
 32 26  1  0  0  0  0
 33 25  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 17  1  1  0  0  0
 28 37  1  0  0  0  0
 38 27  2  0  0  0  0
 38 30  1  0  0  0  0
 39 29  1  6  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 32 48  1  6  0  0  0
 33 49  1  1  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 40 53  1  1  0  0  0
 25 54  1  0  0  0  0
 39 54  1  0  0  0  0
 26 55  1  0  0  0  0
 40 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

HMDB0304564
     RDKit          3D
dihydrotricin
 98104  0  0  0  0  0  0  0  0999 V2000
    8.2425    0.9258    3.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    1.4000    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.1939    2.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0115    0.6385    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.2057    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3051    0.0044    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.5877    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3142    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.4508    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    0.2596   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.3453   -1.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8843    0.6121   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.7744   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.1028   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.5677   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    5.0209   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    5.9459   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    7.3176   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    7.7479   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.1395   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    6.8143   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    5.4904   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.7055    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    0.5157    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    0.4979    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.6768    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.9281    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7900   -2.8883    0.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0402   -3.2954    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -4.0020   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -4.8768    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9290   -5.8617    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -6.6104    0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -4.1328    2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1674   -4.7597    2.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.6994    1.8747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6190   -2.0541    3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.6261   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.5970   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.0507   -1.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9735   -0.9628   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.2337   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -1.1379   -3.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.7841   -5.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.7071   -6.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.5111   -5.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.6052   -4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.8518   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.7225   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.3635   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -0.0423   -0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4101   -0.5619   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -0.7512    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2016   -0.1667   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.8592    1.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5672   -2.1735    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    0.2924    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    1.8044    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.1017    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   -0.1925    3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.2356    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.4547    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.9236    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.9889   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    3.9205   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.9126   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    5.6414   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    8.0415   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    9.6085    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    7.1309   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.7418   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.6226    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -0.1950    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.7585    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4108   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -2.8453    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -5.4925    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -5.4038    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -6.6143    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408   -6.0915   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -4.2220    3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -4.4288    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -2.7508    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.6952    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.5494   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5268   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.3618   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.1137   -6.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -0.2165   -6.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3666   -4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4167   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.8945   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.0094   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.5458   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.7693   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    0.3064   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.8254    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.5151    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 10 48  1  0
 48 49  2  0
 49 50  1  0
  5 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
 49  6  1  0
 40 11  1  0
 47 41  1  0
 38 12  2  0
 22 16  1  0
 36 27  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  5 61  1  1
  8 62  1  0
  9 63  1  0
 11 64  1  6
 14 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  1
 28 75  1  6
 29 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 36 83  1  6
 37 84  1  0
 40 85  1  6
 42 86  1  0
 43 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  6
 52 94  1  0
 53 95  1  6
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END


  Mrv1652308141918262D          

 56 62  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    5.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6608    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    6.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  6  0  0  0
 26 15  1  1  0  0  0
 27 18  1  0  0  0  0
 28 19  1  6  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 30  1  6  0  0  0
 32 26  1  0  0  0  0
 33 25  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 17  1  1  0  0  0
 28 37  1  0  0  0  0
 38 27  2  0  0  0  0
 38 30  1  0  0  0  0
 39 29  1  6  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 32 48  1  6  0  0  0
 33 49  1  1  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 40 53  1  1  0  0  0
 25 54  1  0  0  0  0
 39 54  1  0  0  0  0
 26 55  1  0  0  0  0
 40 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304564

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O)[C@@H]([C@@H](O)[C@@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C2=C1O[C@H]([C@@H]2C1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-14-25-33(49)35(51)36(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(31-34(50)32(48)26(15-42)55-40(31)53)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-,31-,32-,33-,34-,35+,36-,37+,39+,40-/m1/s1

> <INCHI_KEY>
VDNPAQILRRZMAJ-PNRICSSHSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87179028071105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.7059824349999994

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.852451383853744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.390493073950713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126148462856

> <JCHEM_POLAR_SURFACE_AREA>
290.68

> <JCHEM_REFRACTIVITY>
196.2307000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304564
     RDKit          3D
dihydrotricin
 98104  0  0  0  0  0  0  0  0999 V2000
    8.2425    0.9258    3.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    1.4000    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.1939    2.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0115    0.6385    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.2057    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3051    0.0044    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.5877    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3142    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.4508    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    0.2596   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.3453   -1.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8843    0.6121   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.7744   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.1028   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.5677   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    5.0209   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    5.9459   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    7.3176   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    7.7479   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.1395   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    6.8143   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    5.4904   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.7055    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    0.5157    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    0.4979    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.6768    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.9281    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7900   -2.8883    0.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0402   -3.2954    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -4.0020   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -4.8768    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9290   -5.8617    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -6.6104    0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -4.1328    2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1674   -4.7597    2.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.6994    1.8747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6190   -2.0541    3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.6261   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.5970   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.0507   -1.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9735   -0.9628   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.2337   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -1.1379   -3.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.7841   -5.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.7071   -6.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.5111   -5.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.6052   -4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.8518   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.7225   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.3635   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -0.0423   -0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4101   -0.5619   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -0.7512    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2016   -0.1667   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.8592    1.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5672   -2.1735    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    0.2924    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    1.8044    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.1017    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   -0.1925    3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.2356    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.4547    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.9236    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.9889   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    3.9205   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.9126   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    5.6414   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    8.0415   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    9.6085    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    7.1309   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.7418   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.6226    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -0.1950    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.7585    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4108   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -2.8453    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -5.4925    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -5.4038    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -6.6143    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408   -6.0915   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -4.2220    3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -4.4288    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -2.7508    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.6952    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.5494   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5268   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.3618   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.1137   -6.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -0.2165   -6.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3666   -4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4167   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.8945   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.0094   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.5458   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.7693   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    0.3064   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.8254    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.5151    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 10 48  1  0
 48 49  2  0
 49 50  1  0
  5 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
 49  6  1  0
 40 11  1  0
 47 41  1  0
 38 12  2  0
 22 16  1  0
 36 27  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  5 61  1  1
  8 62  1  0
  9 63  1  0
 11 64  1  6
 14 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  1
 28 75  1  6
 29 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 36 83  1  6
 37 84  1  0
 40 85  1  6
 42 86  1  0
 43 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  6
 52 94  1  0
 53 95  1  6
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.070   9.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.563   9.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.121  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.467  10.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.973  10.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.449   9.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.419   7.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.100   8.835   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.454  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.642   5.585   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.431   7.234   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.788  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.009  12.268   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.004  11.628   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.956   8.699   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.088   8.195   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.787  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    4   16                                                       
CONECT    2    7   16                                                       
CONECT    3    8   16                                                       
CONECT    4    1   18                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7    2   20                                                       
CONECT    8    3   20                                                       
CONECT    9    5   21                                                       
CONECT   10    6   21                                                       
CONECT   11   18   24                                                       
CONECT   12   19   22                                                       
CONECT   13   19   23                                                       
CONECT   14   25   41                                                       
CONECT   15   26   42                                                       
CONECT   16    1    2    3                                                  
CONECT   17    5    6   37                                                  
CONECT   18    4   11   27                                                  
CONECT   19   12   13   28                                                  
CONECT   20    7    8   43                                                  
CONECT   21    9   10   44                                                  
CONECT   22   12   29   45                                                  
CONECT   23   13   29   46                                                  
CONECT   24   11   30   47                                                  
CONECT   25   14   33   54                                                  
CONECT   26   15   32   55                                                  
CONECT   27   18   28   38                                                  
CONECT   28   19   27   37                                                  
CONECT   29   22   23   39                                                  
CONECT   30   24   31   38                                                  
CONECT   31   30   34   40                                                  
CONECT   32   26   34   48                                                  
CONECT   33   25   35   49                                                  
CONECT   34   31   32   50                                                  
CONECT   35   33   36   51                                                  
CONECT   36   35   39   52                                                  
CONECT   37   17   28   56                                                  
CONECT   38   27   30   56                                                  
CONECT   39   29   36   54                                                  
CONECT   40   31   53   55                                                  
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   40                                                            
CONECT   54   25   39                                                       
CONECT   55   26   40                                                       
CONECT   56   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0304564
HETATM    1  O1  UNL     1       8.243   0.926   3.415  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.079   1.400   2.768  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.152   0.194   2.570  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.012   0.638   1.951  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.653  -0.206   0.925  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.305   0.004   0.358  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.187  -0.588   0.985  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.393  -1.314   2.131  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.912  -0.451   0.478  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.613   0.260  -0.662  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.722   0.345  -1.291  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.884   0.612  -0.451  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.480   1.774  -0.038  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.962   3.103  -0.226  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.785   3.568  -0.439  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.554   5.021  -0.596  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.528   5.946  -0.787  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.232   7.318  -0.800  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.086   7.748  -0.616  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.335   9.140  -0.639  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.064   6.814  -0.425  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.724   5.490  -0.419  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.648   1.706   0.741  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.234   0.516   1.122  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.368   0.498   1.880  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.634  -0.677   0.708  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.190  -1.928   1.223  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.790  -2.888   0.275  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.040  -3.295   0.874  1.00  0.00           O  
HETATM   30  O7  UNL     1      -4.138  -4.002  -0.059  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.824  -4.877   0.962  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.929  -5.862   1.278  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.226  -6.610   0.113  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.370  -4.133   2.207  1.00  0.00           C  
HETATM   35  O9  UNL     1      -2.167  -4.760   2.624  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.998  -2.699   1.875  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.619  -2.054   3.048  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.492  -0.626  -0.060  1.00  0.00           C  
HETATM   39  O11 UNL     1      -1.652  -1.597  -0.655  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.086  -1.051  -1.840  1.00  0.00           C  
HETATM   41  C30 UNL     1      -1.974  -0.963  -2.984  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.330  -1.234  -2.887  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.120  -1.138  -3.994  1.00  0.00           C  
HETATM   44  C33 UNL     1      -3.651  -0.784  -5.232  1.00  0.00           C  
HETATM   45  O12 UNL     1      -4.489  -0.707  -6.308  1.00  0.00           O  
HETATM   46  C34 UNL     1      -2.303  -0.511  -5.341  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.499  -0.605  -4.220  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.723   0.852  -1.277  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.011   0.722  -0.778  1.00  0.00           C  
HETATM   50  O13 UNL     1       4.076   1.364  -1.451  1.00  0.00           O  
HETATM   51  C38 UNL     1       5.772  -0.042  -0.121  1.00  0.00           C  
HETATM   52  O14 UNL     1       5.410  -0.562  -1.361  1.00  0.00           O  
HETATM   53  C39 UNL     1       7.016  -0.751   0.397  1.00  0.00           C  
HETATM   54  O15 UNL     1       8.202  -0.167  -0.001  1.00  0.00           O  
HETATM   55  C40 UNL     1       6.944  -0.859   1.883  1.00  0.00           C  
HETATM   56  O16 UNL     1       6.567  -2.174   2.215  1.00  0.00           O  
HETATM   57  H1  UNL     1       7.967   0.292   4.160  1.00  0.00           H  
HETATM   58  H2  UNL     1       7.339   1.804   1.787  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.566   2.102   3.458  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.901  -0.192   3.614  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.686  -1.236   1.347  1.00  0.00           H  
HETATM   62  H6  UNL     1       3.247  -1.455   2.622  1.00  0.00           H  
HETATM   63  H7  UNL     1       0.057  -0.924   0.981  1.00  0.00           H  
HETATM   64  H8  UNL     1      -0.679   0.989  -2.202  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.774   3.920  -0.232  1.00  0.00           H  
HETATM   66  H10 UNL     1       0.038   2.913  -0.493  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.554   5.641  -0.940  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.992   8.041  -0.946  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.274   9.609   0.250  1.00  0.00           H  
HETATM   70  H14 UNL     1       2.070   7.131  -0.265  1.00  0.00           H  
HETATM   71  H15 UNL     1       1.522   4.742  -0.255  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.129   2.623   1.063  1.00  0.00           H  
HETATM   73  H17 UNL     1      -5.394  -0.195   2.689  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.853  -1.759   2.079  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.232  -2.411  -0.662  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.170  -2.845   1.735  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.976  -5.492   0.603  1.00  0.00           H  
HETATM   78  H22 UNL     1      -5.813  -5.404   1.721  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.480  -6.614   2.003  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.841  -6.091  -0.460  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.070  -4.222   3.057  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.377  -4.429   2.175  1.00  0.00           H  
HETATM   83  H27 UNL     1      -2.186  -2.751   1.143  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.639  -2.695   3.801  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.112  -1.549  -2.062  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.676  -1.527  -1.924  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.179  -1.362  -3.890  1.00  0.00           H  
HETATM   88  H32 UNL     1      -4.998   0.114  -6.592  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.878  -0.216  -6.309  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.442  -0.367  -4.405  1.00  0.00           H  
HETATM   91  H35 UNL     1       1.545   1.417  -2.164  1.00  0.00           H  
HETATM   92  H36 UNL     1       3.906   1.895  -2.290  1.00  0.00           H  
HETATM   93  H37 UNL     1       5.990   1.009  -0.204  1.00  0.00           H  
HETATM   94  H38 UNL     1       5.522  -1.546  -1.433  1.00  0.00           H  
HETATM   95  H39 UNL     1       6.983  -1.769  -0.063  1.00  0.00           H  
HETATM   96  H40 UNL     1       8.193   0.306  -0.848  1.00  0.00           H  
HETATM   97  H41 UNL     1       8.042  -0.825   2.280  1.00  0.00           H  
HETATM   98  H42 UNL     1       7.036  -2.515   3.024  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7    7   49
CONECT    7    8    9
CONECT    8   62
CONECT    9   10   10   63
CONECT   10   11   48
CONECT   11   12   40   64
CONECT   12   13   38   38
CONECT   13   14   23   23
CONECT   14   15   15   65
CONECT   15   16   66
CONECT   16   17   17   22
CONECT   17   18   67
CONECT   18   19   19   68
CONECT   19   20   21
CONECT   20   69
CONECT   21   22   22   70
CONECT   22   71
CONECT   23   24   72
CONECT   24   25   26   26
CONECT   25   73
CONECT   26   27   38
CONECT   27   28   36   74
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31
CONECT   31   32   34   77
CONECT   32   33   78   79
CONECT   33   80
CONECT   34   35   36   81
CONECT   35   82
CONECT   36   37   83
CONECT   37   84
CONECT   38   39
CONECT   39   40
CONECT   40   41   85
CONECT   41   42   42   47
CONECT   42   43   86
CONECT   43   44   44   87
CONECT   44   45   46
CONECT   45   88
CONECT   46   47   47   89
CONECT   47   90
CONECT   48   49   49   91
CONECT   49   50
CONECT   50   92
CONECT   51   52   53   93
CONECT   52   94
CONECT   53   54   55   95
CONECT   54   96
CONECT   55   56   97
CONECT   56   98
END

HMDB0304564
     RDKit          3D
dihydrotricin
 98104  0  0  0  0  0  0  0  0999 V2000
    8.2425    0.9258    3.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    1.4000    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.1939    2.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0115    0.6385    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.2057    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3051    0.0044    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.5877    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3142    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.4508    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    0.2596   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.3453   -1.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8843    0.6121   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.7744   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.1028   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.5677   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    5.0209   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    5.9459   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    7.3176   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    7.7479   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.1395   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    6.8143   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    5.4904   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.7055    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    0.5157    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    0.4979    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.6768    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.9281    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7900   -2.8883    0.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0402   -3.2954    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -4.0020   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -4.8768    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9290   -5.8617    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -6.6104    0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -4.1328    2.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1674   -4.7597    2.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.6994    1.8747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6190   -2.0541    3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.6261   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.5970   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.0507   -1.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9735   -0.9628   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.2337   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -1.1379   -3.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.7841   -5.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.7071   -6.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.5111   -5.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.6052   -4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.8518   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.7225   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.3635   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -0.0423   -0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4101   -0.5619   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -0.7512    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2016   -0.1667   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.8592    1.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5672   -2.1735    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    0.2924    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    1.8044    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.1017    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   -0.1925    3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.2356    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.4547    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.9236    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.9889   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    3.9205   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.9126   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    5.6414   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    8.0415   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    9.6085    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    7.1309   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.7418   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.6226    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -0.1950    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.7585    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4108   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -2.8453    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -5.4925    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -5.4038    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -6.6143    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408   -6.0915   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -4.2220    3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -4.4288    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -2.7508    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.6952    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.5494   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5268   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.3618   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.1137   -6.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -0.2165   -6.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3666   -4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4167   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.8945   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.0094   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.5458   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.7693   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    0.3064   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.8254    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.5151    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 10 48  1  0
 48 49  2  0
 49 50  1  0
  5 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
 49  6  1  0
 40 11  1  0
 47 41  1  0
 38 12  2  0
 22 16  1  0
 36 27  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  5 61  1  1
  8 62  1  0
  9 63  1  0
 11 64  1  6
 14 65  1  0
 15 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  1
 28 75  1  6
 29 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 36 83  1  6
 37 84  1  0
 40 85  1  6
 42 86  1  0
 43 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  6
 52 94  1  0
 53 95  1  6
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Molecular Weight

778.76

Monoisotopic Molecular Weight

778.247285272

IUPAC Name

(2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O)[C@@H]([C@@H](O)[C@@H]1O)C1=C(O)C=C(\C=C\C2=CC=C(O)C=C2)C2=C1O[C@H]([C@@H]2C1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C40H42O16/c41-14-25-33(49)35(51)36(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(31-34(50)32(48)26(15-42)55-40(31)53)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-,31-,32-,33-,34-,35+,36-,37+,39+,40-/m1/s1

InChI Key

VDNPAQILRRZMAJ-PNRICSSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Stilbene glycoside
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
C-glycosyl compound
Glycosyl compound
Coumaran
Styrene
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.3	ALOGPS
logP	0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.23 m³·mol⁻¹	ChemAxon
Polarizability	77.87 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	270.233	32859911
AllCCS	[M+H-H2O]+	269.798	32859911
AllCCS	[M+Na]+	270.69	32859911
AllCCS	[M+NH4]+	270.594	32859911
AllCCS	[M-H]-	264.407	32859911
AllCCS	[M+Na-2H]-	269.016	32859911
AllCCS	[M+HCOO]-	274.162	32859911
DeepCCS	[M+H]+	247.194	30932474
DeepCCS	[M-H]-	245.299	30932474
DeepCCS	[M-2H]-	279.286	30932474
DeepCCS	[M+Na]+	253.134	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 10V, Positive-QTOF	splash10-03fr-0000010900-3931c86433028b6b5330	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 20V, Positive-QTOF	splash10-056s-0000009400-27a2efa4231772c023cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 40V, Positive-QTOF	splash10-0a4i-9100005400-2be014aa4560230117c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 10V, Negative-QTOF	splash10-004i-0000002900-6c7d42157473b3e1b1ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 20V, Negative-QTOF	splash10-0a4i-2000007900-94f4d73f709a2ac69e61	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dihydrotricin 40V, Negative-QTOF	splash10-0a4i-7100119200-18712481efb092414504	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093504

KNApSAcK ID

C00033021

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

101073245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for dihydrotricin (HMDB0304564)

MOL for HMDB0304564 (dihydrotricin)

3D MOL for HMDB0304564 (dihydrotricin)

3D SDF for HMDB0304564 (dihydrotricin)

3D-SDF for HMDB0304564 (dihydrotricin)

PDB for HMDB0304564 (dihydrotricin)

3D PDB for HMDB0304564 (dihydrotricin)

SMILES for HMDB0304564 (dihydrotricin)

INCHI for HMDB0304564 (dihydrotricin)

Structure for HMDB0304564 (dihydrotricin)

3D Structure for HMDB0304564 (dihydrotricin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra