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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:15 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039693

Secondary Accession Numbers

HMDB39693

Metabolite Identification

Common Name

Physagulin E

Description

Physagulin E belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Physagulin E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061311192D          

 50 55  0  0  0  0            999 V2000
    1.0943   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -7.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -7.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -8.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -8.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -5.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -6.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33 10  1  0  0  0  0
 33 21  1  0  0  0  0
 34  5  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35  9  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  1  0  0  0  0
 36 22  1  0  0  0  0
 36 27  1  0  0  0  0
 36 33  1  0  0  0  0
 37 14  1  0  0  0  0
 38 18  2  0  0  0  0
 39 25  2  0  0  0  0
 40 26  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 35  1  0  0  0  0
 46 36  1  0  0  0  0
 47 15  1  0  0  0  0
 47 32  1  0  0  0  0
 48 18  1  0  0  0  0
 48 27  1  0  0  0  0
 49 23  1  0  0  0  0
 49 31  1  0  0  0  0
 50 24  1  0  0  0  0
 50 32  1  0  0  0  0
M  END

HMDB0039693
     RDKit          3D
Physagulin E
100105  0  0  0  0  0  0  0  0999 V2000
   -1.0506   -2.8429   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.9155   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -3.8450   -2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.0081   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.1585    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.4267    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.3698    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.4127    3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -2.8009    3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.4344    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.4850    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.4514    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2372    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.2646    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    0.0658   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.1325   -1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    0.9884   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    1.2346   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.1094   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -0.3456   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -0.5056   -3.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.4966   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -2.6889   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -1.2445   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.2562   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.4999    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    2.4272    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    1.7597    3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.7509    4.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.8682    3.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.3204    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.2082    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7318    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.8498    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3312   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.1421   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.7740   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0207   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -0.5938   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.4516   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.0305   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    1.9543   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    1.3456    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.4236    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    2.0511    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    2.6307    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.9839   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.4705   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.9385    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.3858    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7600   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -3.4018   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -3.1938   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -3.0521   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -3.4024    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.2920    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -2.7241    3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.5529    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -3.0452    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.8075    3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -1.5075    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.2135    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.8052    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.9570    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.0665    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.7819   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023    0.4332   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    2.1939   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360    1.0166   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -0.4525   -3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.1504   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616   -1.5802   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.5478   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2073   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -3.1012   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    1.9017    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.8549    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.2863    3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.2737    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.1097    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.4103    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.2439    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.2393   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    2.5783   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    2.3714    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.7044   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.3292   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.7784   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0788   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -0.2229   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.5240   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    1.3281   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    3.0535   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011    1.6546   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.8875    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    1.0086    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    3.8968   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    3.5485   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    3.9930   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -2.2508    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 12 26  2  0
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  7 31  1  0
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 48 98  1  0
 48 99  1  0
 50100  1  0
M  END


  Mrv0541 05061311192D          

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 50 24  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039693

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3

> <INCHI_KEY>
FOBLFFYOXRPILL-UHFFFAOYSA-N

> <FORMULA>
C36H50O14

> <MOLECULAR_WEIGHT>
706.7738

> <EXACT_MASS>
706.320056308

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43892385918846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.39636520966667005

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.752736322827761

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117643596648909

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523173056

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
174.57070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039693
     RDKit          3D
Physagulin E
100105  0  0  0  0  0  0  0  0999 V2000
   -1.0506   -2.8429   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.9155   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -3.8450   -2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.0081   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.1585    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.4267    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.3698    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.4127    3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -2.8009    3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.4344    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.4850    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.4514    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2372    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.2646    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    0.0658   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.1325   -1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    0.9884   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    1.2346   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.1094   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -0.3456   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5246   -1.4966   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -2.6889   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -1.2445   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.2562   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.4999    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    2.4272    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    1.7597    3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.7509    4.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.8682    3.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.3204    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.2082    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7318    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.8498    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3312   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.1421   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.7740   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0207   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -0.5938   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.4516   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.0305   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    1.9543   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    1.3456    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.4236    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    2.0511    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    2.6307    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.9839   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.4705   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.9385    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.3858    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7600   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -3.4018   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -3.1938   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -3.0521   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7753   -1.2920    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -2.7241    3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.5529    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -3.0452    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.8075    3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -1.5075    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.2135    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.8052    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.9570    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.0665    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.7819   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023    0.4332   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    2.1939   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360    1.0166   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -0.4525   -3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.1504   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616   -1.5802   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.5478   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2073   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -3.1012   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    1.9017    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.8549    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.2863    3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.2737    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.1097    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.4103    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.2439    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.2393   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    2.5783   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    2.3714    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.7044   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.3292   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.7784   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0788   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -0.2229   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.5240   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    1.3281   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    3.0535   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011    1.6546   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.8875    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    1.0086    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    3.8968   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    3.5485   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    3.9930   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -2.2508    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 49  5  1  0
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 50100  1  0
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       2.043 -11.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.804  -5.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.305   1.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.534  -6.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.230  -5.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.199  -5.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.643  -8.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.768  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.239  -3.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.475 -12.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.008 -11.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.462 -10.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.279  -5.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.255   0.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.063  -9.932   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667  -4.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.245  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.302  -7.289   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.950 -13.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.513  -2.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.369 -14.584   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.844 -14.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.899 -13.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.408  -8.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.479 -12.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.206  -4.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.277  -2.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.729  -3.249   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.421 -14.163   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.103  -0.678   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.223  -6.510   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.807   0.190   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.315 -15.800   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.264 -16.221   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.373 -13.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.933  -9.137   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.800  -0.987   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.098  -1.754   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.534 -10.937   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.563  -0.764   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.827  -7.500   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.005 -11.942   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6    7    9                                                       
CONECT    7    6   25                                                       
CONECT    8   10   20                                                       
CONECT    9    6   35                                                       
CONECT   10    8   33                                                       
CONECT   11   19   23                                                       
CONECT   12   22   26                                                       
CONECT   13   21   27                                                       
CONECT   14   24   37                                                       
CONECT   15   19   47                                                       
CONECT   16    1   19   31                                                  
CONECT   17    2   21   23                                                  
CONECT   18    3   38   48                                                  
CONECT   19   11   15   16                                                  
CONECT   20    8   22   34                                                  
CONECT   21   13   17   33                                                  
CONECT   22   12   20   36                                                  
CONECT   23   11   17   49                                                  
CONECT   24   14   28   50                                                  
CONECT   25    7   34   39                                                  
CONECT   26   12   35   40                                                  
CONECT   27   13   36   48                                                  
CONECT   28   24   29   41                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   16   44   49                                                  
CONECT   32   30   47   50                                                  
CONECT   33    4   10   21   36                                             
CONECT   34    5   20   25   35                                             
CONECT   35    9   26   34   45                                             
CONECT   36   22   27   33   46                                             
CONECT   37   14                                                            
CONECT   38   18                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   15   32                                                       
CONECT   48   18   27                                                       
CONECT   49   23   31                                                       
CONECT   50   24   32                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0039693
HETATM    1  C1  UNL     1      -1.051  -2.843  -3.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.749  -2.915  -2.198  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.575  -3.845  -2.018  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.533  -2.008  -1.172  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.240  -2.158   0.019  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.277  -2.427   1.093  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.128  -1.370   1.904  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.206  -1.413   3.065  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.427  -2.801   3.221  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.899  -0.434   3.107  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.846  -0.485   1.964  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.969   0.451   2.188  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.302   0.237   1.515  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.134   0.265   0.155  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.321   0.066  -0.546  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.656   1.133  -1.315  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.605   0.988  -2.261  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.965   1.235  -1.591  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.001   1.109  -2.482  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.696  -0.346  -2.930  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.926  -0.506  -3.584  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.525  -1.497  -1.969  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.484  -2.689  -2.688  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.204  -1.244  -1.271  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.951  -2.256  -0.368  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.859   1.500   2.982  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.025   2.427   3.178  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.608   1.760   3.707  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.456   2.751   4.473  1.00  0.00           O  
HETATM   30  O10 UNL     1       0.550   0.868   3.533  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.022  -0.320   1.406  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.813   0.208   2.601  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.301   0.732   0.648  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.265   1.850   0.222  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.374   1.331  -0.651  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.311  -0.142  -0.777  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.424  -0.774  -1.539  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.686  -0.021  -1.616  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.657  -0.594  -0.757  1.00  0.00           O  
HETATM   40  C29 UNL     1      -5.638   1.452  -1.507  1.00  0.00           C  
HETATM   41  O12 UNL     1      -5.286   2.030  -2.732  1.00  0.00           O  
HETATM   42  C30 UNL     1      -7.048   1.954  -1.219  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.489   1.346   0.087  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.577   1.424   1.067  1.00  0.00           C  
HETATM   45  C33 UNL     1      -5.292   2.051   0.834  1.00  0.00           C  
HETATM   46  O13 UNL     1      -4.762   2.631   1.801  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.689   1.984  -0.481  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.462   3.471  -0.891  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.023  -0.939   0.457  1.00  0.00           C  
HETATM   50  O14 UNL     1      -4.178  -1.386   1.087  1.00  0.00           O  
HETATM   51  H1  UNL     1      -1.098  -1.760  -3.814  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.549  -3.402  -4.290  1.00  0.00           H  
HETATM   53  H3  UNL     1      -0.010  -3.194  -3.414  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.931  -3.052  -0.021  1.00  0.00           H  
HETATM   55  H5  UNL     1      -0.766  -3.402   1.175  1.00  0.00           H  
HETATM   56  H6  UNL     1      -0.775  -1.292   4.035  1.00  0.00           H  
HETATM   57  H7  UNL     1       1.225  -2.724   3.983  1.00  0.00           H  
HETATM   58  H8  UNL     1      -0.315  -3.553   3.509  1.00  0.00           H  
HETATM   59  H9  UNL     1       0.933  -3.045   2.267  1.00  0.00           H  
HETATM   60  H10 UNL     1       1.544  -0.808   3.995  1.00  0.00           H  
HETATM   61  H11 UNL     1       2.282  -1.507   1.924  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.411  -0.213   0.979  1.00  0.00           H  
HETATM   63  H13 UNL     1       4.639  -0.805   1.788  1.00  0.00           H  
HETATM   64  H14 UNL     1       5.048   0.957   1.901  1.00  0.00           H  
HETATM   65  H15 UNL     1       6.118  -0.066   0.229  1.00  0.00           H  
HETATM   66  H16 UNL     1       6.505   1.782  -3.028  1.00  0.00           H  
HETATM   67  H17 UNL     1       8.102   0.433  -0.807  1.00  0.00           H  
HETATM   68  H18 UNL     1       7.974   2.194  -1.036  1.00  0.00           H  
HETATM   69  H19 UNL     1       9.836   1.017  -1.956  1.00  0.00           H  
HETATM   70  H20 UNL     1       5.914  -0.453  -3.710  1.00  0.00           H  
HETATM   71  H21 UNL     1       7.943   0.150  -4.329  1.00  0.00           H  
HETATM   72  H22 UNL     1       7.362  -1.580  -1.245  1.00  0.00           H  
HETATM   73  H23 UNL     1       6.918  -2.548  -3.567  1.00  0.00           H  
HETATM   74  H24 UNL     1       4.420  -1.207  -2.066  1.00  0.00           H  
HETATM   75  H25 UNL     1       5.268  -3.101  -0.787  1.00  0.00           H  
HETATM   76  H26 UNL     1       4.807   1.902   3.740  1.00  0.00           H  
HETATM   77  H27 UNL     1       4.374   2.855   2.216  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.690   3.286   3.786  1.00  0.00           H  
HETATM   79  H29 UNL     1      -2.607   1.274   2.811  1.00  0.00           H  
HETATM   80  H30 UNL     1      -3.905   0.110   2.445  1.00  0.00           H  
HETATM   81  H31 UNL     1      -2.616  -0.410   3.517  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.479   1.244   1.140  1.00  0.00           H  
HETATM   83  H33 UNL     1      -0.857   0.239  -0.250  1.00  0.00           H  
HETATM   84  H34 UNL     1      -1.582   2.578  -0.311  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.567   2.371   1.123  1.00  0.00           H  
HETATM   86  H36 UNL     1      -3.058   1.704  -1.700  1.00  0.00           H  
HETATM   87  H37 UNL     1      -2.387  -0.329  -1.431  1.00  0.00           H  
HETATM   88  H38 UNL     1      -4.656  -1.778  -1.073  1.00  0.00           H  
HETATM   89  H39 UNL     1      -4.110  -1.079  -2.584  1.00  0.00           H  
HETATM   90  H40 UNL     1      -6.157  -0.223  -2.637  1.00  0.00           H  
HETATM   91  H41 UNL     1      -6.777  -1.524  -1.116  1.00  0.00           H  
HETATM   92  H42 UNL     1      -5.089   1.328  -3.413  1.00  0.00           H  
HETATM   93  H43 UNL     1      -7.095   3.054  -1.140  1.00  0.00           H  
HETATM   94  H44 UNL     1      -7.701   1.655  -2.046  1.00  0.00           H  
HETATM   95  H45 UNL     1      -8.454   0.888   0.221  1.00  0.00           H  
HETATM   96  H46 UNL     1      -6.838   1.009   2.017  1.00  0.00           H  
HETATM   97  H47 UNL     1      -3.627   3.897  -0.323  1.00  0.00           H  
HETATM   98  H48 UNL     1      -4.252   3.549  -1.958  1.00  0.00           H  
HETATM   99  H49 UNL     1      -5.383   3.993  -0.569  1.00  0.00           H  
HETATM  100  H50 UNL     1      -4.019  -2.251   1.570  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   49   54
CONECT    6    7    7   55
CONECT    7    8   31
CONECT    8    9   10   56
CONECT    9   57   58   59
CONECT   10   11   30   60
CONECT   11   12   61   62
CONECT   12   13   26   26
CONECT   13   14   63   64
CONECT   14   15
CONECT   15   16   24   65
CONECT   16   17
CONECT   17   18   20   66
CONECT   18   19   67   68
CONECT   19   69
CONECT   20   21   22   70
CONECT   21   71
CONECT   22   23   24   72
CONECT   23   73
CONECT   24   25   74
CONECT   25   75
CONECT   26   27   28
CONECT   27   76   77   78
CONECT   28   29   29   30
CONECT   31   32   33   49
CONECT   32   79   80   81
CONECT   33   34   82   83
CONECT   34   35   84   85
CONECT   35   36   47   86
CONECT   36   37   49   87
CONECT   37   38   88   89
CONECT   38   39   40   90
CONECT   39   91
CONECT   40   41   42   47
CONECT   41   92
CONECT   42   43   93   94
CONECT   43   44   44   95
CONECT   44   45   96
CONECT   45   46   46   47
CONECT   47   48
CONECT   48   97   98   99
CONECT   49   50
CONECT   50  100
END

HMDB0039693
     RDKit          3D
Physagulin E
100105  0  0  0  0  0  0  0  0999 V2000
   -1.0506   -2.8429   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.9155   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -3.8450   -2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.0081   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.1585    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.4267    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.3698    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.4127    3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -2.8009    3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.4344    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.4850    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.4514    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.2372    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.2646    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    0.0658   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.1325   -1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    0.9884   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    1.2346   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.1094   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -0.3456   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -0.5056   -3.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.4966   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -2.6889   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -1.2445   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.2562   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.4999    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    2.4272    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    1.7597    3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.7509    4.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.8682    3.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.3204    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.2082    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7318    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.8498    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3312   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.1421   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.7740   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0207   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -0.5938   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.4516   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.0305   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    1.9543   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894    1.3456    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.4236    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    2.0511    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    2.6307    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.9839   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.4705   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.9385    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.3858    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7600   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -3.4018   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -3.1938   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -3.0521   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -3.4024    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.2920    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -2.7241    3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.5529    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -3.0452    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.8075    3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -1.5075    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.2135    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.8052    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.9570    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.0665    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.7819   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023    0.4332   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    2.1939   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360    1.0166   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -0.4525   -3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.1504   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616   -1.5802   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.5478   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2073   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -3.1012   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    1.9017    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.8549    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.2863    3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.2737    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.1097    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.4103    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.2439    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.2393   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    2.5783   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    2.3714    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.7044   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.3292   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.7784   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0788   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -0.2229   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.5240   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    1.3281   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    3.0535   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011    1.6546   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.8875    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    1.0086    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    3.8968   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    3.5485   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    3.9930   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -2.2508    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 36 49  1  0
 49 50  1  0
 49  5  1  0
 30 10  1  0
 49 31  1  0
 24 15  1  0
 47 35  1  0
 47 40  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 48 97  1  0
 48 98  1  0
 48 99  1  0
 50100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7,8,11-Trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₄

Average Molecular Weight

706.7738

Monoisotopic Molecular Weight

706.320056308

IUPAC Name

7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

Traditional Name

7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

CAS Registry Number

148054-13-1

SMILES

CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3

InChI Key

FOBLFFYOXRPILL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Diterpene glycoside
Withanolide-skeleton
Steroidal glycoside
Steroid ester
Diterpene lactone
Diterpenoid
14-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Dihydropyranone
Cyclohexenone
Pyran
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Acetal
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039693)
Cell membrane (HMDB: HMDB0039693)

Biofluid or Excreta

Urine (HMDB: HMDB0039693)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039693)

Cellular substructure

Extracellular (HMDB: HMDB0039693)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039693)

Source

Endogenous

Animal

Animal (HMDB: HMDB0039693)

Endogenous (HMDB: HMDB0039693)

Plant

Plant (HMDB: HMDB0039693)

Exogenous

Food

Food (HMDB: HMDB0039693)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039693)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039693)

Cellular process

Cell signaling (HMDB: HMDB0039693)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039693)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039693)

Nutrient

Nutrient (HMDB: HMDB0039693)

Molecular messenger

Signaling molecule (HMDB: HMDB0039693)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039693)

Emulsifier (HMDB: HMDB0039693)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.57 m³·mol⁻¹	ChemAxon
Polarizability	72.44 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
DarkChem	[M+H]+	260.469	31661259
DarkChem	[M-H]-	245.83	31661259
DeepCCS	[M-2H]-	285.14	30932474
DeepCCS	[M+Na]+	259.33	30932474
AllCCS	[M+H]+	251.8	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	252.3	32859911
AllCCS	[M+Na]+	252.4	32859911
AllCCS	[M-H]-	247.0	32859911
AllCCS	[M+Na-2H]-	251.3	32859911
AllCCS	[M+HCOO]-	256.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physagulin E	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C	4247.3	Standard polar	33892256
Physagulin E	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C	4568.8	Standard non polar	33892256
Physagulin E	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C	5459.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin E GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 10V, Positive-QTOF	splash10-0551-0000149200-76a82e4263d7151b146f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 20V, Positive-QTOF	splash10-004s-0200395000-26ef428559dc2f6f5d31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 40V, Positive-QTOF	splash10-00ku-8210968000-c310e8603fb913c2c6df	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 10V, Negative-QTOF	splash10-0bt9-4200039400-ba01a44a6b7ffae662df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 20V, Negative-QTOF	splash10-08g0-7700039100-0d18fdb786e1a9a98a2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 40V, Negative-QTOF	splash10-0a4l-9100021000-6f81b502dd680b6365c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 10V, Negative-QTOF	splash10-0a4i-1000394700-08c6683b2eab736a631f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 20V, Negative-QTOF	splash10-0a6r-7100391000-8016dbe8326b16d0483f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 40V, Negative-QTOF	splash10-0a4i-9600344000-c8c436249e0379469675	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 10V, Positive-QTOF	splash10-0a4i-0104492300-3cd1501c137be46b4989	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 20V, Positive-QTOF	splash10-004i-0503490100-f0a3e4725d770d4934a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin E 40V, Positive-QTOF	splash10-0pb9-1828941100-c6881a09f4cf081dbe36	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB019322

KNApSAcK ID

Not Available

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

85091430

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Physagulin E (HMDB0039693)

MOL for HMDB0039693 (Physagulin E)

3D MOL for HMDB0039693 (Physagulin E)

3D SDF for HMDB0039693 (Physagulin E)

3D-SDF for HMDB0039693 (Physagulin E)

PDB for HMDB0039693 (Physagulin E)

3D PDB for HMDB0039693 (Physagulin E)

SMILES for HMDB0039693 (Physagulin E)

INCHI for HMDB0039693 (Physagulin E)

Structure for HMDB0039693 (Physagulin E)

3D Structure for HMDB0039693 (Physagulin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra