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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:58 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038496

Secondary Accession Numbers

HMDB38496

Metabolite Identification

Common Name

Polyporusterone B

Description

Polyporusterone B 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 B 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 02241210252D          

 34 37  0  0  0  0            999 V2000
   -0.7570   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.7892    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  2  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

HMDB0038496
     RDKit          3D
Polyporusterone B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.2367    1.3906    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.4202   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.1982   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.4373    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.8179    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.2434    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.2804    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -1.6210    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.0669    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.6940   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.4711   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.1590   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.3709    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.3565   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.2328   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.9779   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    1.5331   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.1455   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    1.1676   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.3869   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    1.1347   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.9655   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.3059    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -1.1807   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.1154   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.6777    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2738    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.5766    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.8184    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.4348    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3111    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -0.1077   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102    0.4688   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0357   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542    1.8098    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.8712    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -1.2667   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.0155   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.4708    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.0283   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.2274    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.5010    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.5528    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -1.7786    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.0571    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.4846   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.0149   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -1.3119   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.5916   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.1444   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.1914   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.1673   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.8220   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.2299   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    0.2493   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    2.0572   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.7405   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.9225   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.8718    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.5898   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.6296    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    1.7201    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.0692    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.3004    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.5914    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.1860    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.3293    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.5700    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.0647    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.9206    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7529    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -1.2046   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    0.2594   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2060    1.5404   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -0.1383   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -0.5179   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    1.0805   -3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.4950   -3.4727 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END


  Mrv0541 02241210252D          

 34 37  0  0  0  0            999 V2000
   -0.7570   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.7892    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  2  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>
HMDB0038496

> <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/C28H44O6/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,3,7-11,13-14H2,1-2,4-6H3

> <INCHI_KEY>
OQDKHYZVFZGSRC-UHFFFAOYSA-N

> <FORMULA>
C28H44O6

> <MOLECULAR_WEIGHT>
476.6454

> <EXACT_MASS>
476.31378914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.351401204538924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.020350174999998

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730705270387954

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.244842996324827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
131.36579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,3-dihydroxy-6-methyl-5-methylideneheptan-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

$$$$

HMDB0038496
     RDKit          3D
Polyporusterone B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.2367    1.3906    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.4202   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.1982   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.4373    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.8179    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.2434    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.2804    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -1.6210    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.0669    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.6940   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.4711   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.1590   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.3709    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.3565   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.2328   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.9779   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    1.5331   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.1455   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    1.1676   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.3869   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    1.1347   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.9655   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.3059    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -1.1807   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.1154   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.6777    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2738    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.5766    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.8184    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.4348    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3111    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -0.1077   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102    0.4688   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0357   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542    1.8098    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.8712    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -1.2667   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.0155   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.4708    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.0283   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.2274    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.5010    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.5528    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -1.7786    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.0571    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.4846   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.0149   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -1.3119   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.5916   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.1444   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.1914   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.1673   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.8220   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.2299   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    0.2493   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    2.0572   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.7405   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.9225   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.8718    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.5898   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.6296    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    1.7201    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.0692    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.3004    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.5914    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.1860    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.3293    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.5700    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.0647    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.9206    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7529    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -1.2046   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    0.2594   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2060    1.5404   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -0.1383   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -0.5179   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    1.0805   -3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.4950   -3.4727 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  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      -1.413  -2.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.413  -1.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.745  -0.587   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.745   0.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.413   1.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.078   0.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.083   2.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.387   1.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.291   0.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.387  -1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.078  -0.587   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.083  -2.116   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.060   3.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.387   2.973   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.915   4.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.081   3.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.723   2.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.667   1.221   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.081  -3.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.747  -2.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.414  -3.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.080  -2.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.745  -3.667   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.745  -5.207   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.080   0.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.080  -1.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.414  -0.587   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.747  -1.357   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.081  -0.587   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.471   5.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.417   3.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.057   2.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.776   3.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.804   5.207   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    HMDB0038496
HETATM    1  C1  UNL     1      -6.237   1.391   0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.834   0.420  -0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.455  -0.198  -0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.715   0.437   0.886  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.496   1.818   0.701  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.484  -0.243   1.428  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.325   0.280   2.844  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.816  -1.621   1.527  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.341  -0.067   0.551  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.596  -0.694  -0.798  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.340  -1.471  -1.163  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.701  -1.159  -0.175  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.295  -2.371   0.276  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.856  -0.357  -0.649  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.950   0.233  -1.812  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.141   0.978  -2.121  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.247   1.533  -3.244  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.292   1.146  -1.181  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.527   1.168  -2.010  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.687   0.387  -1.508  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.494   1.135  -0.619  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.357  -0.966  -0.982  1.00  0.00           C  
HETATM   23  O6  UNL     1       7.287  -1.306   0.028  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.952  -1.181  -0.556  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.263   0.115  -0.088  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.029   0.678   1.105  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.925  -0.274   0.392  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.316   0.577   1.478  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.843   0.818   1.295  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.025  -0.435   1.007  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.134  -1.311   2.198  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.751  -0.108  -1.403  1.00  0.00           C  
HETATM   33  C27 UNL     1      -8.110   0.469  -1.209  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.194   0.036  -2.781  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.254   1.810   0.281  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.698   1.871   1.219  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.656  -1.267  -0.044  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.039   0.016  -1.245  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.478   0.471   1.780  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.294   2.028  -0.243  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.765   1.227   2.908  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.001  -0.501   3.563  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.351   0.553   3.246  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.388  -1.779   2.307  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.290   1.057   0.314  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.389  -1.485  -0.717  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.751   0.015  -1.614  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.049  -1.312  -2.219  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.543  -2.592  -1.136  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.907  -3.144  -0.189  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.171   0.191  -2.556  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.154   2.167  -0.736  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.322   0.822  -3.055  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.881   2.230  -2.160  1.00  0.00           H  
HETATM   55  H21 UNL     1       7.377   0.249  -2.402  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.193   2.057  -0.529  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.559  -1.740  -1.782  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.154  -0.922  -0.267  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.930  -1.872   0.309  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.295  -1.590  -1.355  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.429   0.630   2.053  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.339   1.720   0.977  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.930   0.069   1.332  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.034  -1.300   0.857  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.784   1.591   1.432  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.485   0.186   2.494  1.00  0.00           H  
HETATM   67  H33 UNL     1       0.505   1.329   2.209  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.660   1.570   0.469  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.663  -2.065   2.284  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.082  -1.921   2.094  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.322  -0.753   3.147  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.827  -1.205  -1.189  1.00  0.00           H  
HETATM   73  H39 UNL     1      -8.453   0.259  -0.176  1.00  0.00           H  
HETATM   74  H40 UNL     1      -8.206   1.540  -1.467  1.00  0.00           H  
HETATM   75  H41 UNL     1      -8.804  -0.138  -1.866  1.00  0.00           H  
HETATM   76  H42 UNL     1      -5.236  -0.518  -2.821  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.121   1.081  -3.124  1.00  0.00           H  
HETATM   78  H44 UNL     1      -6.884  -0.495  -3.473  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   32
CONECT    3    4   37   38
CONECT    4    5    6   39
CONECT    5   40
CONECT    6    7    8    9
CONECT    7   41   42   43
CONECT    8   44
CONECT    9   10   30   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   30
CONECT   13   50
CONECT   14   15   15   27
CONECT   15   16   51
CONECT   16   17   17   18
CONECT   18   19   25   52
CONECT   19   20   53   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59   60
CONECT   25   26   27
CONECT   26   61   62   63
CONECT   27   28   64
CONECT   28   29   65   66
CONECT   29   30   67   68
CONECT   30   31
CONECT   31   69   70   71
CONECT   32   33   34   72
CONECT   33   73   74   75
CONECT   34   76   77   78
END

HMDB0038496
     RDKit          3D
Polyporusterone B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.2367    1.3906    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.4202   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.1982   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.4373    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.8179    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.2434    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.2804    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -1.6210    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.0669    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.6940   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.4711   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.1590   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.3709    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.3565   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.2328   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.9779   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    1.5331   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.1455   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    1.1676   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.3869   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    1.1347   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.9655   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.3059    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -1.1807   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.1154   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.6777    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2738    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.5766    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.8184    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.4348    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3111    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -0.1077   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102    0.4688   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0357   -2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542    1.8098    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.8712    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -1.2667   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.0155   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.4708    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.0283   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.2274    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.5010    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.5528    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -1.7786    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.0571    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.4846   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.0149   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -1.3119   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.5916   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.1444   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.1914   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.1673   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.8220   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.2299   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    0.2493   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    2.0572   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.7405   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.9225   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.8718    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.5898   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.6296    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    1.7201    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.0692    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.3004    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.5914    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.1860    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.3293    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.5700    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.0647    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.9206    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7529    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -1.2046   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    0.2594   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2060    1.5404   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -0.1383   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -0.5179   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    1.0805   -3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.4950   -3.4727 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₆

Average Molecular Weight

476.6454

Monoisotopic Molecular Weight

476.31378914

IUPAC Name

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

CAS Registry Number

141360-89-6

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/C28H44O6/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,3,7-11,13-14H2,1-2,4-6H3

InChI Key

OQDKHYZVFZGSRC-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: HMDB0038496)
Cell membrane (HMDB: HMDB0038496)

Biofluid or Excreta

Urine (HMDB: HMDB0038496)

Tissue substructure

Hepatic tissue (HMDB: HMDB0038496)

Cellular substructure

Extracellular (HMDB: HMDB0038496)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038496)

Source

Endogenous

Endogenous (HMDB: HMDB0038496)

Plant

Plant (HMDB: HMDB0038496)

Animal

Animal (HMDB: HMDB0038496)

Exogenous

Food

Food (HMDB: HMDB0038496)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038496)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038496)

Cellular process

Cell signaling (HMDB: HMDB0038496)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038496)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038496)

Nutrient

Nutrient (HMDB: HMDB0038496)

Molecular messenger

Signaling molecule (HMDB: HMDB0038496)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038496)

Emulsifier (HMDB: HMDB0038496)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °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	0.32 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.02	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.24	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	131.37 m³·mol⁻¹	ChemAxon
Polarizability	53.35 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]+	209.244	31661259
DarkChem	[M-H]-	203.89	31661259
DeepCCS	[M-2H]-	242.998	30932474
DeepCCS	[M+Na]+	218.293	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone B	CC(C)C(=C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4087.6	Standard polar	33892256
Polyporusterone B	CC(C)C(=C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3443.2	Standard non polar	33892256
Polyporusterone B	CC(C)C(=C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4012.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone B,1TMS,isomer #1	C=C(CC(O[Si](C)(C)C)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3980.5	Semi standard non polar	33892256
Polyporusterone B,1TMS,isomer #2	C=C(CC(O)C(C)(O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3997.3	Semi standard non polar	33892256
Polyporusterone B,1TMS,isomer #3	C=C(CC(O)C(C)(O)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3998.9	Semi standard non polar	33892256
Polyporusterone B,1TMS,isomer #4	C=C(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)C	4007.0	Semi standard non polar	33892256
Polyporusterone B,1TMS,isomer #5	C=C(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C)C(C)C	4014.2	Semi standard non polar	33892256
Polyporusterone B,1TMS,isomer #6	C=C(CC(O)C(C)(O)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	3955.1	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #1	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)C(C)C	3969.9	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #10	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)C(C)C	3911.2	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #11	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)C(C)C	3918.4	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #12	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)C(C)C	3923.1	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #13	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)C(C)C	4020.6	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #14	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)C(C)C	3925.3	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #15	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)C(C)C	3948.3	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #2	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)C(C)C	3914.1	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #3	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)C(C)C	3892.3	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #4	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)C(C)C	3893.8	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #5	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)C(C)C	3885.5	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #6	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)C(C)C	3960.9	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #7	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)C(C)C	3940.7	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #8	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)C(C)C	3941.1	Semi standard non polar	33892256
Polyporusterone B,2TMS,isomer #9	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)C(C)C	3922.1	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #1	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)C(C)C	3874.5	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #10	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)C(C)C	3788.5	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #11	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)C(C)C	3820.8	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #12	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)C(C)C	3833.1	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #13	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)C(C)C	3843.3	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #14	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)C(C)C	3881.3	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #15	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)C(C)C	3807.0	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #16	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)C(C)C	3830.6	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #17	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)C(C)C	3837.9	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #18	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)C(C)C	3791.3	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #19	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)C(C)C	3820.5	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #2	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)C(C)C	3816.3	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #20	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)C(C)C	3882.8	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #3	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)C(C)C	3835.1	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #4	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)C(C)C	3837.2	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #5	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)C(C)C	3771.1	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #6	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)C(C)C	3783.7	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #7	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)C(C)C	3791.4	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #8	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)C(C)C	3827.1	Semi standard non polar	33892256
Polyporusterone B,3TMS,isomer #9	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)C(C)C	3765.6	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #1	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)C(C)C	3730.7	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #10	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)C(C)C	3739.3	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #11	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)C(C)C	3751.3	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #12	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)C(C)C	3718.2	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #13	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)C(C)C	3747.2	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #14	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)C(C)C	3764.3	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #15	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)C(C)C	3757.9	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #2	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)C(C)C	3749.3	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #3	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)C(C)C	3769.8	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #4	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)C(C)C	3791.0	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #5	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)C(C)C	3726.3	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #6	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)C(C)C	3755.4	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #7	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)C(C)C	3722.5	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #8	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)C(C)C	3682.1	Semi standard non polar	33892256
Polyporusterone B,4TMS,isomer #9	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)C(C)C	3710.4	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #1	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)C(C)C	3707.3	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #2	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)C(C)C	3655.2	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #3	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)C(C)C	3689.7	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #4	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)C(C)C	3709.5	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #5	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)C(C)C	3643.2	Semi standard non polar	33892256
Polyporusterone B,5TMS,isomer #6	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)C(C)C	3676.8	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #1	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)C(C)C	4218.5	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #2	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)C(C)C	4228.2	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #3	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)C(C)C	4203.3	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #4	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)C(C)C	4240.9	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #5	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)C(C)C	4245.9	Semi standard non polar	33892256
Polyporusterone B,1TBDMS,isomer #6	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)C(C)C	4224.3	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #1	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)C(C)C	4452.5	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #10	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)C(C)C	4360.8	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #11	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)C(C)C	4360.8	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #12	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)C(C)C	4384.9	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #13	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)C(C)C	4493.9	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #14	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)C(C)C	4414.5	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #15	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)C(C)C	4440.9	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #2	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)C(C)C	4361.7	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #3	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)C(C)C	4385.8	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #4	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)C(C)C	4384.0	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #5	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)C(C)C	4384.2	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #6	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)C(C)C	4406.8	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #7	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)C(C)C	4419.0	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #8	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)C(C)C	4417.6	Semi standard non polar	33892256
Polyporusterone B,2TBDMS,isomer #9	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)C(C)C	4409.2	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #1	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)C(C)C	4581.4	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #10	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)C(C)C	4503.8	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #11	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)C(C)C	4489.3	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #12	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)C(C)C	4501.5	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #13	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)C(C)C	4510.6	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #14	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)C(C)C	4597.1	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #15	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)C(C)C	4503.9	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #16	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)C(C)C	4547.4	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #17	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)C(C)C	4515.4	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #18	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)C(C)C	4459.4	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #19	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)C(C)C	4499.5	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #2	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)C(C)C	4580.0	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #20	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)C(C)C	4612.1	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #3	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)C(C)C	4593.0	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #4	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)C(C)C	4574.0	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #5	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)C(C)C	4453.0	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #6	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)C(C)C	4463.6	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #7	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)C(C)C	4459.5	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #8	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)C(C)C	4563.1	Semi standard non polar	33892256
Polyporusterone B,3TBDMS,isomer #9	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)C(C)C	4467.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vi-4073900000-b624830af89db1fa970c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone B GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2101019000-b7bb1fe6231e5b363791	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone B 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 B 10V, Positive-QTOF	splash10-0a6u-0001900000-9a2a3fd5aa88ae11b781	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 20V, Positive-QTOF	splash10-0ziu-5119600000-73a308db1d95e8d4d5c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 40V, Positive-QTOF	splash10-00lr-9125200000-47902654e35a6ba00546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 10V, Negative-QTOF	splash10-004i-0001900000-7a5646b3542bec99b288	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 20V, Negative-QTOF	splash10-0pyi-2209700000-538a2cb8351ae299c3b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 40V, Negative-QTOF	splash10-032a-3129100000-8130dc0e5b942e2b5458	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 10V, Negative-QTOF	splash10-004i-0000900000-12b54c727a4823f7cbd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 20V, Negative-QTOF	splash10-004i-0006900000-f9bcd65d3bc4f0481d1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 40V, Negative-QTOF	splash10-01oy-4009500000-8a88973480a9f5c0ebde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 10V, Positive-QTOF	splash10-004i-0007900000-e26910f05b374dceaf15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 20V, Positive-QTOF	splash10-0007-9402100000-e12bc22857c549899d9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone B 40V, Positive-QTOF	splash10-016u-9624000000-ae209609afec781cd6ca	2021-09-22	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

FDB017869

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

72746742

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 B (HMDB0038496)

MOL for HMDB0038496 (Polyporusterone B)

3D MOL for HMDB0038496 (Polyporusterone B)

3D SDF for HMDB0038496 (Polyporusterone B)

3D-SDF for HMDB0038496 (Polyporusterone B)

PDB for HMDB0038496 (Polyporusterone B)

3D PDB for HMDB0038496 (Polyporusterone B)

SMILES for HMDB0038496 (Polyporusterone B)

INCHI for HMDB0038496 (Polyporusterone B)

Structure for HMDB0038496 (Polyporusterone B)

3D Structure for HMDB0038496 (Polyporusterone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra