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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:20 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038501

Secondary Accession Numbers

HMDB38501

Metabolite Identification

Common Name

Polyporusterone G

Description

Polyporusterone G belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a significant number of articles have been published on Polyporusterone G.

Structure

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

  Mrv0541 02241210122D          

 33 36  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
    0.0744   -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   -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    1.1999    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
    2.9236   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -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 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  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
 29 30  2  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
M  END

HMDB0038501
     RDKit          3D
Polyporusterone G
 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.9944   -1.5622    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.5292    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.1258    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.0911   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    0.4667   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.3851   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.0333   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.0071   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    0.5333    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.0528    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0633    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.2113    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.2273    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.4797    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.6454    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7681    3.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.6594    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    0.4772    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    0.6843   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    1.8652   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -0.4474   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -1.6488   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.4964   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.3878    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.7503    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.0879   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.9896   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.6933   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.2990   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.7230   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273   -0.0510   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389    1.3936   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -0.8699   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -1.9127    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -2.0743    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3074    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.2119    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.2128   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.1940   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.5337   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.1269   -3.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.7785   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.0083   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.1433   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    1.3865    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.2449    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.0934    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.9419    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.4265    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.5758    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.6397    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    1.2382    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -0.5197    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394    0.6543   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.2958   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -0.2759   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -2.2223   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    0.2951   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.4669   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.5387    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.8691    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.8883    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.0272   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.9500   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.1441   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6542   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.3058   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.8055   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.2625   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.3295   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567   -0.0745   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.5323    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    1.5377    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    2.0493   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0280   -0.4458   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219   -0.7696    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0196   -1.9163   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 17  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

  Mrv0541 02241210122D          

 33 36  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
    0.0744   -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   -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    1.1999    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
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   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    2.9236   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -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 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  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
 29 30  2  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
M  END
> <DATABASE_ID>
HMDB0038501

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3

> <INCHI_KEY>
JUHSHQMSDLSJCS-UHFFFAOYSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.646

> <EXACT_MASS>
460.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.691300185970945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.1016962099999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.124982148020361

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.529096884768052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7347340542300854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.91469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038501
     RDKit          3D
Polyporusterone G
 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.9944   -1.5622    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.5292    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.1258    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.0911   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    0.4667   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.3851   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.0333   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.0071   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    0.5333    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.0528    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0633    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.2113    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.2273    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.4797    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.6454    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7681    3.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.6594    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    0.4772    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    0.6843   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    1.8652   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -0.4474   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -1.6488   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.4964   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.3878    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.7503    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.0879   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.9896   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.6933   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.2990   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.7230   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273   -0.0510   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389    1.3936   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -0.8699   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -1.9127    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -2.0743    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3074    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.2119    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.2128   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.1940   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.5337   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.1269   -3.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.7785   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.0083   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.1433   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    1.3865    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.2449    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.0934    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.9419    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.4265    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.5758    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.6397    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    1.2382    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -0.5197    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394    0.6543   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.2958   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -0.2759   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -2.2223   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    0.2951   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.4669   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.5387    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.8691    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.8883    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.0272   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.9500   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.1441   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6542   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.3058   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.8055   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.2625   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.3295   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567   -0.0745   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.5323    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    1.5377    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    2.0493   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0280   -0.4458   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219   -0.7696    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0196   -1.9163   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 17  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  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       0.139  -3.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.399  -2.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.399  -1.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.379  -0.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.399   1.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   0.559   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.001   2.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.118  -3.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.858  -2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.858  -1.399   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.118   3.779   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.719   2.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.459   3.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.059   2.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.799   3.779   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.799   5.319   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.059  -0.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.059   1.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.459   0.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.719   1.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.118   0.559   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.457  -5.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.457  -3.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.058  -2.938   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.798  -3.779   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.798  -5.319   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   13                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   32                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2    6   12   14                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   30                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    3   21   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   19   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   16   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0038501
HETATM    1  C1  UNL     1      -5.994  -1.562   1.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.803  -0.529   0.342  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.446   0.126   0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.779  -0.091  -0.956  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.606   0.467  -1.986  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.380   0.385  -1.153  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.969   0.033  -2.570  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.427   0.007  -0.128  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.655   0.533   1.250  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.259   1.053   1.742  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.596   0.063   0.983  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.141  -1.211   1.355  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.021   0.227   1.082  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.584   0.480   2.241  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.035   0.645   2.342  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.558   0.768   3.484  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.808   0.659   1.094  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.285   0.477   1.301  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.943   0.684  -0.057  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.446   1.865  -0.573  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.479  -0.447  -0.939  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.978  -1.649  -0.444  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.000  -0.496  -1.118  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.229  -0.388   0.161  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.174  -1.750   0.808  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.822   0.088  -0.189  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.137  -0.990  -0.964  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.701  -0.693  -1.311  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.022   0.299  -0.410  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.219   1.723  -0.848  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.927  -0.051  -0.470  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.239   1.394  -0.053  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.172  -0.870  -0.166  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.205  -1.913   1.805  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.934  -2.074   1.221  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.941  -0.307   1.212  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.583   1.212   0.545  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.858  -1.213  -1.163  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.739  -0.194  -2.708  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.476   1.534  -1.175  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.874   0.127  -3.200  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.262   0.779  -2.991  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.646  -1.008  -2.619  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.451  -1.143  -0.003  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.346   1.386   1.292  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.917  -0.245   2.009  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.109   2.093   1.460  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.191   0.942   2.824  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.359  -1.426   2.298  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.009   0.576   3.164  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.677   1.640   0.552  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.612   1.238   2.033  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.558  -0.520   1.670  1.00  0.00           H  
HETATM   54  H21 UNL     1       8.039   0.654  -0.002  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.022   2.296  -1.242  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.940  -0.276  -1.949  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.299  -2.222  -1.184  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.647   0.295  -1.813  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.748  -1.467  -1.587  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.227  -2.539   0.028  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.285  -1.869   1.465  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.059  -1.888   1.463  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.952   1.027  -0.723  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.241  -1.950  -0.417  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.760  -1.144  -1.896  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.156  -1.654  -1.204  1.00  0.00           H  
HETATM   67  H34 UNL     1       0.725  -0.306  -2.349  1.00  0.00           H  
HETATM   68  H35 UNL     1       0.604   1.806  -1.900  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.990   2.262  -0.240  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.700   2.330  -0.718  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.757  -0.074  -1.562  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.853   1.532   0.959  1.00  0.00           H  
HETATM   73  H40 UNL     1      -8.350   1.538   0.016  1.00  0.00           H  
HETATM   74  H41 UNL     1      -6.771   2.049  -0.794  1.00  0.00           H  
HETATM   75  H42 UNL     1      -9.028  -0.446  -0.740  1.00  0.00           H  
HETATM   76  H43 UNL     1      -8.422  -0.770   0.888  1.00  0.00           H  
HETATM   77  H44 UNL     1      -8.020  -1.916  -0.458  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   31
CONECT    3    4   36   37
CONECT    4    5    6   38
CONECT    5   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   29   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   29
CONECT   12   49
CONECT   13   14   14   26
CONECT   14   15   50
CONECT   15   16   16   17
CONECT   17   18   24   51
CONECT   18   19   52   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58   59
CONECT   24   25   26
CONECT   25   60   61   62
CONECT   26   27   63
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30
CONECT   30   68   69   70
CONECT   31   32   33   71
CONECT   32   72   73   74
CONECT   33   75   76   77
END

HMDB0038501
     RDKit          3D
Polyporusterone G
 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.9944   -1.5622    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.5292    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.1258    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.0911   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    0.4667   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.3851   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.0333   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.0071   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    0.5333    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.0528    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0633    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -1.2113    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.2273    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.4797    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.6454    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7681    3.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.6594    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    0.4772    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    0.6843   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    1.8652   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -0.4474   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -1.6488   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.4964   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.3878    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.7503    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.0879   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.9896   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.6933   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.2990   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.7230   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273   -0.0510   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389    1.3936   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -0.8699   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -1.9127    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -2.0743    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3074    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.2119    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.2128   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.1940   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.5337   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.1269   -3.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.7785   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.0083   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.1433   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    1.3865    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.2449    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.0934    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.9419    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.4265    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.5758    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.6397    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    1.2382    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -0.5197    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394    0.6543   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.2958   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -0.2759   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -2.2223   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    0.2951   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.4669   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.5387    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.8691    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.8883    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.0272   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.9500   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.1441   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6542   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.3058   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.8055   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.2625   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.3295   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567   -0.0745   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    1.5323    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    1.5377    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    2.0493   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0280   -0.4458   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219   -0.7696    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0196   -1.9163   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 17  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₅

Average Molecular Weight

460.646

Monoisotopic Molecular Weight

460.318874518

IUPAC Name

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

Traditional Name

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

CAS Registry Number

141360-94-3

SMILES

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

InChI Identifier

InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3

InChI Key

JUHSHQMSDLSJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four 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

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
22-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038501)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038501)

Source

Endogenous

Endogenous (HMDB: HMDB0038501)

Plant

Plant (HMDB: HMDB0038501)

Animal

Animal (HMDB: HMDB0038501)

Exogenous

Food

Food (HMDB: HMDB0038501)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038501)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038501)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038501)

Lipid metabolism pathway (HMDB: HMDB0038501)

Cellular process

Cell signaling (HMDB: HMDB0038501)

Biochemical process

Lipid transport (HMDB: HMDB0038501)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038501)

Molecular messenger

Signaling molecule (HMDB: HMDB0038501)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038501)

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	0.1 g/L	ALOGPS
logP	2.53	ALOGPS
logP	3.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.91 m³·mol⁻¹	ChemAxon
Polarizability	52.69 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]+	206.53	31661259
DarkChem	[M-H]-	201.602	31661259
DeepCCS	[M-2H]-	240.831	30932474
DeepCCS	[M+Na]+	216.054	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone G	CC(C)C(=C)CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4159.1	Standard polar	33892256
Polyporusterone G	CC(C)C(=C)CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3301.8	Standard non polar	33892256
Polyporusterone G	CC(C)C(=C)CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3942.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone G,1TMS,isomer #1	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3872.4	Semi standard non polar	33892256
Polyporusterone G,1TMS,isomer #2	C=C(CC(O)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3891.6	Semi standard non polar	33892256
Polyporusterone G,1TMS,isomer #3	C=C(CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3892.2	Semi standard non polar	33892256
Polyporusterone G,1TMS,isomer #4	C=C(CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3897.8	Semi standard non polar	33892256
Polyporusterone G,1TMS,isomer #5	C=C(CC(O)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3834.4	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #1	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3812.9	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #10	C=C(CC(O)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3827.6	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #2	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3782.3	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #3	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3782.9	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #4	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3773.3	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #5	C=C(CC(O)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3806.7	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #6	C=C(CC(O)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3815.4	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #7	C=C(CC(O)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3802.9	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #8	C=C(CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3913.5	Semi standard non polar	33892256
Polyporusterone G,2TMS,isomer #9	C=C(CC(O)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3821.6	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #1	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3655.8	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #10	C=C(CC(O)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)C(C)C	3777.6	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #2	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3659.7	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #3	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3684.6	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #4	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3724.0	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #5	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	3653.5	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #6	C=C(CC(O[Si](C)(C)C)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	3670.6	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #7	C=C(CC(O)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)C(C)C	3743.3	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #8	C=C(CC(O)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)C(C)C	3689.3	Semi standard non polar	33892256
Polyporusterone G,3TMS,isomer #9	C=C(CC(O)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)C(C)C	3702.1	Semi standard non polar	33892256
Polyporusterone G,4TMS,isomer #1	C=C(CC(O[Si](C)(C)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)C(C)C	3589.9	Semi standard non polar	33892256
Polyporusterone G,4TMS,isomer #2	C=C(CC(O[Si](C)(C)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)C(C)C	3554.6	Semi standard non polar	33892256
Polyporusterone G,4TMS,isomer #3	C=C(CC(O[Si](C)(C)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)C(C)C	3575.3	Semi standard non polar	33892256
Polyporusterone G,4TMS,isomer #4	C=C(CC(O[Si](C)(C)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)C(C)C	3606.4	Semi standard non polar	33892256
Polyporusterone G,4TMS,isomer #5	C=C(CC(O)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)C(C)C	3644.6	Semi standard non polar	33892256
Polyporusterone G,5TMS,isomer #1	C=C(CC(O[Si](C)(C)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)C(C)C	3511.6	Semi standard non polar	33892256
Polyporusterone G,5TMS,isomer #1	C=C(CC(O[Si](C)(C)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)C(C)C	3593.1	Standard non polar	33892256
Polyporusterone G,1TBDMS,isomer #1	C=C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	4104.4	Semi standard non polar	33892256
Polyporusterone G,1TBDMS,isomer #2	C=C(CC(O)C(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	4099.7	Semi standard non polar	33892256
Polyporusterone G,1TBDMS,isomer #3	C=C(CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	4119.4	Semi standard non polar	33892256
Polyporusterone G,1TBDMS,isomer #4	C=C(CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C)C(C)C	4126.0	Semi standard non polar	33892256
Polyporusterone G,1TBDMS,isomer #5	C=C(CC(O)C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	4093.7	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #1	C=C(CC(O[Si](C)(C)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)C(C)C	4252.5	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #10	C=C(CC(O)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)C(C)C	4305.1	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #2	C=C(CC(O[Si](C)(C)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)C(C)C	4254.2	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #3	C=C(CC(O[Si](C)(C)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)C(C)C	4256.7	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #4	C=C(CC(O[Si](C)(C)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)C(C)C	4259.0	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #5	C=C(CC(O)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)C(C)C	4241.5	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #6	C=C(CC(O)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)C(C)C	4250.3	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #7	C=C(CC(O)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)C(C)C	4259.7	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #8	C=C(CC(O)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)C(C)C	4365.3	Semi standard non polar	33892256
Polyporusterone G,2TBDMS,isomer #9	C=C(CC(O)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)C(C)C	4291.1	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #1	C=C(CC(O[Si](C)(C)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)C(C)C	4344.2	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #10	C=C(CC(O)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[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C)C(C)C	4480.3	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #2	C=C(CC(O[Si](C)(C)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)C(C)C	4354.9	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #3	C=C(CC(O[Si](C)(C)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)C(C)C	4338.2	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #4	C=C(CC(O[Si](C)(C)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)C(C)C	4444.9	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #5	C=C(CC(O[Si](C)(C)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)C(C)C	4347.0	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #6	C=C(CC(O[Si](C)(C)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)C(C)C	4378.6	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #7	C=C(CC(O)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[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C)C(C)C	4412.0	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #8	C=C(CC(O)C(C)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)C(C)C	4338.0	Semi standard non polar	33892256
Polyporusterone G,3TBDMS,isomer #9	C=C(CC(O)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[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C)C(C)C	4370.7	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 G GC-MS (Non-derivatized) - 70eV, Positive	splash10-003v-1022900000-59fe0b568d13412db82a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone G GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3300149000-a53bc78ce29c4df38461	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone G 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 G 10V, Positive-QTOF	splash10-002f-0001900000-ead1b1e9d7997b2ba0c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 20V, Positive-QTOF	splash10-004i-2217900000-aa438d05b902becdf967	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 40V, Positive-QTOF	splash10-05r0-9127300000-4eee88b0cdf14ba1a8ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 10V, Negative-QTOF	splash10-0a4i-0000900000-e9e35b3dd59e467bae83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 20V, Negative-QTOF	splash10-052f-1001900000-8ef3985bae60e2e4a74a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 40V, Negative-QTOF	splash10-001j-4019400000-2ea67f4978c5f0157495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 10V, Positive-QTOF	splash10-006y-9203100000-b6ddd629c1ba4a875be4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 20V, Positive-QTOF	splash10-00dm-9304200000-9f2e075122588a17cf61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 40V, Positive-QTOF	splash10-002f-8915000000-b4cbc7907838eaf0f497	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 10V, Negative-QTOF	splash10-0a4i-0000900000-3fee98905992aad5341f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 20V, Negative-QTOF	splash10-0a4i-2005900000-66d47eb882836652683c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone G 40V, Negative-QTOF	splash10-06fu-3106900000-1701aa875ac4a64be6c9	2021-09-23	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

FDB017874

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

85422087

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 G (HMDB0038501)

MOL for HMDB0038501 (Polyporusterone G)

3D MOL for HMDB0038501 (Polyporusterone G)

3D SDF for HMDB0038501 (Polyporusterone G)

3D-SDF for HMDB0038501 (Polyporusterone G)

PDB for HMDB0038501 (Polyporusterone G)

3D PDB for HMDB0038501 (Polyporusterone G)

SMILES for HMDB0038501 (Polyporusterone G)

INCHI for HMDB0038501 (Polyporusterone G)

Structure for HMDB0038501 (Polyporusterone G)

3D Structure for HMDB0038501 (Polyporusterone G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra