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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:53 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038495

Secondary Accession Numbers

HMDB38495

Metabolite Identification

Common Name

Polyporusterone A

Description

Polyporusterone A belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Polyporusterone A 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 02241210382D          

 34 37  0  0  0  0            999 V2000
   -0.7500    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0038495
     RDKit          3D
Polyporusterone A
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.0602    1.8645    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    1.0207    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.0632    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    0.4495    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.3563   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -0.4394   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.1113    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2220   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.8322   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -2.1382    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -1.1847   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.2344   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0907   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.7101   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.3009   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.1560   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.2042   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.4942   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    1.9321   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.0805   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.8825   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.2757   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    1.7751    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    3.1916    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.2937    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.9608    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.2004    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.2426   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.3845   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.8021   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.6269    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -1.0682    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.0378   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.4249   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3959    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    2.7071    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3377    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.7332    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.4505    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -0.0793    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -0.9368    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.2836   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -1.1894    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.2868   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369   -0.7440   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.6691   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -1.4032    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.3861    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.9391   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.0349   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -2.2225    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1394    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.8587   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.0674    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.4419   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.8909   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.1723   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    1.5128   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.0985   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    2.1584   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.4655   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.3679   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    2.0217   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345    1.5406    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    3.6016    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    2.1797    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    0.5373    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7134    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.4168    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -1.2288    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -2.3210   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.4224   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.5337   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -2.6976   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.6584    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.1260    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.8146    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -3.2144   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.5606   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.6874   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 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
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv0541 02241210382D          

 34 37  0  0  0  0            999 V2000
   -0.7500    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3

> <INCHI_KEY>
KQBCIGPPRFLKLS-UHFFFAOYSA-N

> <FORMULA>
C28H46O6

> <MOLECULAR_WEIGHT>
478.6612

> <EXACT_MASS>
478.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.635377093333716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.3679959859999995

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.741986008631425

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.25986776467898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
131.58829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038495
     RDKit          3D
Polyporusterone A
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.0602    1.8645    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    1.0207    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.0632    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    0.4495    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.3563   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -0.4394   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.1113    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2220   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.8322   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -2.1382    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -1.1847   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.2344   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0907   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.7101   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.3009   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.1560   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.2042   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.4942   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    1.9321   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.0805   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.8825   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.2757   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    1.7751    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    3.1916    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.2937    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.9608    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.2004    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.2426   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.3845   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.8021   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.6269    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -1.0682    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.0378   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.4249   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3959    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    2.7071    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3377    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.7332    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.4505    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -0.0793    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -0.9368    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.2836   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -1.1894    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.2868   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369   -0.7440   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.6691   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -1.4032    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.3861    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.9391   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.0349   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -2.2225    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1394    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.8587   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.0674    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.4419   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.8909   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.1723   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    1.5128   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.0985   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    2.1584   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.4655   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.3679   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    2.0217   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345    1.5406    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    3.6016    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    2.1797    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    0.5373    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7134    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.4168    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -1.2288    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -2.3210   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.4224   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.5337   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -2.6976   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.6584    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.1260    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.8146    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -3.2144   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.5606   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.6874   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 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
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.400   2.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.400   1.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.799   0.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.799  -0.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.400  -1.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001  -0.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -2.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.399  -1.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.379  -0.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.399   1.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001   0.559   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.001   2.239   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.139  -3.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.399  -2.938   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.399  -4.478   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.118  -3.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.858  -2.938   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.858  -1.399   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.118   3.779   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.719   2.939   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.459   3.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.059   2.939   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.799   3.779   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.799   5.319   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.059  -0.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.059   1.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.459   0.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.719   1.399   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.118   0.559   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.459  -5.319   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.459  -3.779   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.058  -2.938   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.798  -3.779   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.798  -5.319   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2    6   10   12                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    8   13   15   33                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   31                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    3   22   25   27                                             
CONECT   27   26   28                                                       
CONECT   28   20   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   17   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   14   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0038495
HETATM    1  C1  UNL     1       5.060   1.865   2.088  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.160   1.021   1.514  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.596   0.063   2.597  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.959   0.449   0.195  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.235  -0.356  -0.178  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.834  -0.439  -0.129  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.464   0.111   0.020  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.434   1.222  -0.867  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.363  -0.832  -0.447  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.442  -2.138   0.350  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.623  -1.185  -1.755  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.047  -0.234  -0.158  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.705   1.091  -0.745  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.145   0.710  -2.098  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.868  -0.301  -1.687  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.038  -1.156  -2.801  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.188   0.204  -1.320  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.476   1.494  -1.455  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.833   1.932  -1.068  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.992   3.081  -0.654  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.866   0.883  -1.240  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.245   1.276  -0.875  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.377   1.775   0.514  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.384   3.192   0.437  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.386   1.294   1.492  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.080   0.961   2.684  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.487   0.200   1.116  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.455  -0.243  -0.313  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.488  -1.384  -0.426  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.163  -0.802  -0.791  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.451  -1.627   0.258  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.101  -1.068   0.637  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.154  -1.038  -0.540  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.031  -2.425  -1.005  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.516   2.396   1.310  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.526   2.707   2.711  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.440   1.338   2.845  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.047   1.733   1.421  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.324   0.450   3.605  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.698  -0.079   2.615  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.149  -0.937   2.506  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.972   1.284  -0.566  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.361  -1.189   0.546  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.119   0.287  -0.110  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.137  -0.744  -1.204  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.944  -0.669  -1.241  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.034  -1.403   0.395  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.286   0.386   1.062  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.909   0.939  -1.697  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.467  -3.035  -0.293  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.384  -2.223   0.942  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.653  -2.139   1.129  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.362  -1.859  -1.738  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.041  -0.067   0.968  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.209   1.442  -0.140  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.403   1.891  -0.743  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.978   0.172  -2.642  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.150   1.513  -2.743  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.934  -1.098  -3.170  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.746   2.158  -1.821  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.865   0.465  -2.272  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.891   0.368  -0.994  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.672   2.022  -1.594  1.00  0.00           H  
HETATM   64  H30 UNL     1      -7.434   1.541   0.846  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.716   3.602   1.253  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.760   2.180   1.819  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.472   0.537   3.341  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.738  -0.713   1.734  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.429   0.417   1.408  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.300  -1.229   0.312  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.965  -2.321  -0.161  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.819  -1.422  -1.464  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.410  -1.534  -1.620  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.328  -2.698  -0.034  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.046  -1.658   1.191  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.145  -0.126   1.178  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.674  -1.815   1.371  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.084  -3.214  -0.233  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.757  -2.561  -1.847  1.00  0.00           H  
HETATM   80  H46 UNL     1      -0.953  -2.687  -1.530  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5    6   42
CONECT    5   43   44   45
CONECT    6    7   46   47
CONECT    7    8    9   48
CONECT    8   49
CONECT    9   10   11   12
CONECT   10   50   51   52
CONECT   11   53
CONECT   12   13   33   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   17   33
CONECT   16   59
CONECT   17   18   18   30
CONECT   18   19   60
CONECT   19   20   20   21
CONECT   21   22   28   61
CONECT   22   23   62   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   68   69
CONECT   28   29   30
CONECT   29   70   71   72
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34
CONECT   34   78   79   80
END

HMDB0038495
     RDKit          3D
Polyporusterone A
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.0602    1.8645    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    1.0207    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.0632    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    0.4495    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.3563   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -0.4394   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.1113    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2220   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.8322   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -2.1382    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -1.1847   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.2344   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0907   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.7101   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.3009   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.1560   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.2042   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.4942   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    1.9321   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.0805   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.8825   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.2757   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    1.7751    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    3.1916    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.2937    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.9608    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.2004    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.2426   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.3845   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.8021   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.6269    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -1.0682    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.0378   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.4249   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3959    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    2.7071    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3377    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.7332    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.4505    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -0.0793    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -0.9368    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.2836   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -1.1894    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.2868   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369   -0.7440   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.6691   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -1.4032    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.3861    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.9391   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.0349   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -2.2225    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1394    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.8587   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.0674    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.4419   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.8909   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.1723   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    1.5128   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.0985   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    2.1584   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.4655   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.3679   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    2.0217   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345    1.5406    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    3.6016    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    2.1797    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    0.5373    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7134    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.4168    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -1.2288    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -2.3210   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.4224   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.5337   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -2.6976   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.6584    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.1260    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.8146    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -3.2144   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.5606   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.6874   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 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
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₆

Average Molecular Weight

478.6612

Monoisotopic Molecular Weight

478.329439204

IUPAC Name

14-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

14-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

141360-88-5

SMILES

CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3

InChI Key

KQBCIGPPRFLKLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038495)
Cell membrane (HMDB: HMDB0038495)

Biofluid or Excreta

Urine (HMDB: HMDB0038495)

Tissue substructure

Hepatic tissue (HMDB: HMDB0038495)

Cellular substructure

Extracellular (HMDB: HMDB0038495)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038495)

Source

Endogenous

Endogenous (HMDB: HMDB0038495)

Plant

Plant (HMDB: HMDB0038495)

Animal

Animal (HMDB: HMDB0038495)

Exogenous

Food

Food (HMDB: HMDB0038495)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038495)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038495)

Cellular process

Cell signaling (HMDB: HMDB0038495)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038495)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038495)

Nutrient

Nutrient (HMDB: HMDB0038495)

Molecular messenger

Signaling molecule (HMDB: HMDB0038495)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038495)

Emulsifier (HMDB: HMDB0038495)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	261.5 °C	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	0.13 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.37	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.59 m³·mol⁻¹	ChemAxon
Polarizability	54.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.831	31661259
DarkChem	[M-H]-	207.048	31661259
DeepCCS	[M-2H]-	246.317	30932474
DeepCCS	[M+Na]+	221.525	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone A	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4093.5	Standard polar	33892256
Polyporusterone A	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3315.3	Standard non polar	33892256
Polyporusterone A	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4088.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone A,1TMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4046.7	Semi standard non polar	33892256
Polyporusterone A,1TMS,isomer #2	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4054.3	Semi standard non polar	33892256
Polyporusterone A,1TMS,isomer #3	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4066.2	Semi standard non polar	33892256
Polyporusterone A,1TMS,isomer #4	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4066.5	Semi standard non polar	33892256
Polyporusterone A,1TMS,isomer #5	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4070.8	Semi standard non polar	33892256
Polyporusterone A,1TMS,isomer #6	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4007.9	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4057.6	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #10	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4005.3	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #11	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4001.2	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #12	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3991.1	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #13	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4113.7	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #14	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3988.8	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #15	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3999.4	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4007.3	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3993.8	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3988.3	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3955.5	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #6	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4045.5	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #7	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4019.6	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #8	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4014.1	Semi standard non polar	33892256
Polyporusterone A,2TMS,isomer #9	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3983.7	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3929.9	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #10	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3828.2	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #11	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3871.7	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #12	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3879.2	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #13	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3884.7	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #14	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3933.6	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #15	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3843.7	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #16	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3856.1	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #17	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3910.0	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #18	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3836.6	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #19	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3851.7	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3886.6	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #20	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3932.2	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3900.2	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3887.9	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3828.6	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #6	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3835.9	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #7	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3834.9	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #8	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3898.9	Semi standard non polar	33892256
Polyporusterone A,3TMS,isomer #9	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3810.7	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3752.9	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #10	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3766.5	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #11	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3788.6	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #12	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3734.6	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #13	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3759.0	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #14	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3789.6	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #15	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3787.2	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3771.2	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3785.6	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3834.1	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3749.3	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #6	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3778.3	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #7	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3753.7	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #8	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3701.6	Semi standard non polar	33892256
Polyporusterone A,4TMS,isomer #9	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3730.9	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3718.3	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3652.0	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3678.4	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3717.1	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3653.0	Semi standard non polar	33892256
Polyporusterone A,5TMS,isomer #6	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3682.3	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4284.1	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #2	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4288.7	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #3	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4275.3	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #4	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4300.6	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #5	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4306.3	Semi standard non polar	33892256
Polyporusterone A,1TBDMS,isomer #6	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4277.7	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4535.6	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #10	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4456.1	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #11	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4451.5	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #12	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4455.1	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #13	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4575.6	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #14	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4485.3	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #15	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4502.4	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4453.0	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4471.0	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4468.0	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4450.0	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #6	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4490.6	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #7	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4491.6	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #8	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4487.3	Semi standard non polar	33892256
Polyporusterone A,2TBDMS,isomer #9	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4473.4	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #1	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4638.6	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #10	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4553.5	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #11	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4548.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #12	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4556.8	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #13	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4565.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #14	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4653.0	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #15	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4551.5	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #16	CC(C)C(C)CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4580.9	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #17	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4593.8	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #18	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4524.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #19	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4551.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #2	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4638.3	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #20	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4664.2	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #3	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4648.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #4	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4622.7	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #5	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4500.3	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #6	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4503.6	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #7	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4513.5	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #8	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4624.5	Semi standard non polar	33892256
Polyporusterone A,3TBDMS,isomer #9	CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4523.5	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 - Polyporusterone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-4172900000-8ccc39ef79be030950df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone A GC-MS (3 TMS) - 70eV, Positive	splash10-057i-3001019000-4d85114aca23f273ee7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Polyporusterone A 10V, Positive-QTOF	splash10-03fu-0001900000-a2dc98076cb6e47189ea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 20V, Positive-QTOF	splash10-0gy6-7109700000-783fdc318c140ac74d41	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 40V, Positive-QTOF	splash10-000i-9013200000-41f5d612577d7dd294c5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 10V, Negative-QTOF	splash10-004i-0001900000-4b8fef54fcda2be8be13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 20V, Negative-QTOF	splash10-0pdr-2209700000-74df24b95a5773936e6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 40V, Negative-QTOF	splash10-032a-3129100000-138d0ee157afa6f24082	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 10V, Positive-QTOF	splash10-004i-0004900000-dd76105e668399a91326	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 20V, Positive-QTOF	splash10-0006-9404200000-8c0326f761c037d95cab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 40V, Positive-QTOF	splash10-004l-4926000000-bdbb1d5d215040827044	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 10V, Negative-QTOF	splash10-004i-0000900000-30c9953f02d33722765a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 20V, Negative-QTOF	splash10-004i-0004900000-e94f9e3ad0439f76f47b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone A 40V, Negative-QTOF	splash10-01r5-3009600000-e87ecf8bc99bdaff28d2	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

FDB017868

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

85041613

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 Polyporusterone A (HMDB0038495)

MOL for HMDB0038495 (Polyporusterone A)

3D MOL for HMDB0038495 (Polyporusterone A)

3D SDF for HMDB0038495 (Polyporusterone A)

3D-SDF for HMDB0038495 (Polyporusterone A)

PDB for HMDB0038495 (Polyporusterone A)

3D PDB for HMDB0038495 (Polyporusterone A)

SMILES for HMDB0038495 (Polyporusterone A)

INCHI for HMDB0038495 (Polyporusterone A)

Structure for HMDB0038495 (Polyporusterone A)

3D Structure for HMDB0038495 (Polyporusterone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra