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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:02:35 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037783

Secondary Accession Numbers

HMDB37783

Metabolite Identification

Common Name

Ganoderiol H

Description

Ganoderiol H belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol H 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 05061310012D          

 35 38  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 24  9  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  4  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 30  1  0  0  0  0
M  END

HMDB0037783
     RDKit          3D
Ganoderiol H
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.8888   -0.5196    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.0785    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.3250   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.4028   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    0.0183   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -1.3282   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    0.7615   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.5189   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    2.1317   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905    0.2161    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.1651    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.8010   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.3194   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6243   -2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0296   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.4398   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.3711   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.0559    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.6179    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.0435    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.7302    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -2.1565    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.0308    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -1.2786    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    1.1958    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    2.2117    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863    1.6787    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    1.7113    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.2517   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -0.6838    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1777   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.0089   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -1.1828   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0955   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.6380   -2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.9951    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.3162    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.3436    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.0300    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.1114   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.4295   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    1.5028   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.0746    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    0.3327   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -1.8360   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    0.6787   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496   -0.5146   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.2400   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.4328    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956    0.6252    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.4835    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -1.4696    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.8687   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    0.7673   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8724   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.0904   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.7247   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.8786   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.9557   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.7858   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4263    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.7244    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7215    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.8128    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -2.5380    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.1735    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -2.8316   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.7919    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.9990    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -2.0348    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.9113    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.7238    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.6551   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    3.0508    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    2.3451   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855    2.3873    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.7163    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -0.3880    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -0.6512    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.8650   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218   -0.8388   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.5411   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.8964   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.1490   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.1684   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
M  END


  Mrv0541 05061310012D          

 35 38  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 24  9  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  4  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037783

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3

> <INCHI_KEY>
TVLLLIMEZXBDHC-UHFFFAOYSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.715

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.28977941237992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.8520403823333336

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579268498179939

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671195361875

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785519487575944

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
139.1292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037783
     RDKit          3D
Ganoderiol H
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.8888   -0.5196    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.0785    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.3250   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.4028   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    0.0183   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -1.3282   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    0.7615   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.5189   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    2.1317   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905    0.2161    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.1651    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.8010   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.3194   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6243   -2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0296   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.4398   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.3711   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.0559    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.6179    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.0435    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.7302    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -2.1565    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.0308    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -1.2786    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    1.1958    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    2.2117    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863    1.6787    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    1.7113    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.2517   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -0.6838    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1777   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.0089   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -1.1828   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0955   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.6380   -2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.9951    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.3162    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.3436    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.0300    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.1114   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.4295   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    1.5028   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.0746    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    0.3327   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -1.8360   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    0.6787   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496   -0.5146   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.2400   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.4328    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956    0.6252    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.4835    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -1.4696    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.8687   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    0.7673   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8724   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.0904   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.7247   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.8786   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.9557   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.7858   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4263    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.7244    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7215    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.8128    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -2.5380    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.1735    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -2.8316   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.7919    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.9990    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -2.0348    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.9113    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.7238    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.6551   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    3.0508    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    2.3451   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855    2.3873    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.7163    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -0.3880    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -0.6512    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.8650   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218   -0.8388   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.5411   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.8964   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.1490   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.1684   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.709  -4.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.438  -6.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.964  -6.568   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.128  -2.921   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.277  -6.508   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   18                                                       
CONECT    9    8   24                                                       
CONECT   10   15   19                                                       
CONECT   11   14   20                                                       
CONECT   12   13   23                                                       
CONECT   13   12   27                                                       
CONECT   14   11   28                                                       
CONECT   15   10   29                                                       
CONECT   16   21   22                                                       
CONECT   17   30   31                                                       
CONECT   18    1    8   19                                                  
CONECT   19   10   18   28                                                  
CONECT   20   11   25   27                                                  
CONECT   21   16   25   32                                                  
CONECT   22   16   26   27                                                  
CONECT   23   12   26   33                                                  
CONECT   24    9   30   34                                                  
CONECT   25   20   21   29                                                  
CONECT   26    2    3   22   23                                             
CONECT   27    4   13   20   22                                             
CONECT   28    5   14   19   29                                             
CONECT   29    6   15   25   28                                             
CONECT   30    7   17   24   35                                             
CONECT   31   17                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   30                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0037783
HETATM    1  C1  UNL     1       2.889  -0.520   1.555  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.689  -0.079   0.155  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.950  -0.325  -0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.152   0.403  -0.144  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.298   0.018  -1.081  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.552  -1.328  -1.086  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.534   0.761  -0.651  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.680   0.519  -1.626  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.331   2.132  -0.619  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.991   0.216   0.677  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.174  -1.165   0.607  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.580  -0.801  -0.531  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.458  -0.319  -1.998  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.009  -0.624  -2.296  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.605  -0.030  -1.065  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.429   1.440  -1.114  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.982  -0.371  -0.779  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.413   0.056   0.427  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.414   0.618   1.388  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.051  -0.044   1.284  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.231  -0.730   0.017  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.335  -2.157   0.148  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.854  -0.031   0.792  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.031  -1.279   1.606  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.264   1.196   1.618  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.988   2.212   0.746  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.286   1.679   0.205  1.00  0.00           C  
HETATM   28  O4  UNL     1      -7.239   1.711   1.222  1.00  0.00           O  
HETATM   29  C25 UNL     1      -6.102   0.252  -0.308  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.838  -0.684   0.571  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.735   0.178  -1.698  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.649   0.009  -0.463  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.311  -1.183  -1.332  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.872  -1.096  -1.650  1.00  0.00           C  
HETATM   35  O5  UNL     1      -2.397  -1.638  -2.664  1.00  0.00           O  
HETATM   36  H1  UNL     1       3.914  -0.995   1.712  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.896   0.316   2.295  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.206  -1.344   1.895  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.554   1.030   0.161  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.786  -0.111  -1.733  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.155  -1.429  -0.549  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.989   1.503  -0.159  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.377   0.075   0.885  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.059   0.333  -2.126  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.144  -1.836  -0.356  1.00  0.00           H  
HETATM   46  H11 UNL     1       9.672   0.679  -1.134  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.650  -0.515  -2.027  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.627   1.240  -2.465  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.796   2.433   0.152  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.996   0.625   0.945  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.256   0.483   1.452  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.490  -1.470   1.499  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.915  -1.869  -0.640  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.665   0.767  -1.975  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.135  -0.872  -2.652  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.378  -0.090  -3.181  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.081  -1.725  -2.360  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.264   1.879  -0.404  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.431   1.956  -1.025  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.078   1.786  -2.134  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.856   0.426   2.410  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.365   1.724   1.344  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.682   0.721   1.573  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.039  -0.813   2.117  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.011  -2.538   1.138  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.419  -2.174   0.113  1.00  0.00           H  
HETATM   67  H32 UNL     1       0.153  -2.832  -0.607  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.050  -1.792   1.828  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.419  -0.999   2.618  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.677  -2.035   1.169  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.942   0.911   2.430  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.381   1.724   2.027  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.330   2.655  -0.016  1.00  0.00           H  
HETATM   74  H39 UNL     1      -5.256   3.051   1.440  1.00  0.00           H  
HETATM   75  H40 UNL     1      -6.599   2.345  -0.625  1.00  0.00           H  
HETATM   76  H41 UNL     1      -6.986   2.387   1.902  1.00  0.00           H  
HETATM   77  H42 UNL     1      -6.821  -1.716   0.142  1.00  0.00           H  
HETATM   78  H43 UNL     1      -7.929  -0.388   0.522  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.581  -0.651   1.639  1.00  0.00           H  
HETATM   80  H45 UNL     1      -7.621   0.865  -1.706  1.00  0.00           H  
HETATM   81  H46 UNL     1      -7.122  -0.839  -1.876  1.00  0.00           H  
HETATM   82  H47 UNL     1      -6.035   0.541  -2.471  1.00  0.00           H  
HETATM   83  H48 UNL     1      -4.254   0.896  -1.050  1.00  0.00           H  
HETATM   84  H49 UNL     1      -4.491  -2.149  -0.856  1.00  0.00           H  
HETATM   85  H50 UNL     1      -4.935  -1.168  -2.260  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   12   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    7   44
CONECT    6   45
CONECT    7    8    9   10
CONECT    8   46   47   48
CONECT    9   49
CONECT   10   11   50   51
CONECT   11   52
CONECT   12   13   21   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   17   21
CONECT   16   58   59   60
CONECT   17   18   18   34
CONECT   18   19   23
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22
CONECT   22   65   66   67
CONECT   23   24   25   32
CONECT   24   68   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   29   75
CONECT   28   76
CONECT   29   30   31   32
CONECT   30   77   78   79
CONECT   31   80   81   82
CONECT   32   33   83
CONECT   33   34   84   85
CONECT   34   35   35
END

HMDB0037783
     RDKit          3D
Ganoderiol H
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.8888   -0.5196    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.0785    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.3250   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.4028   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    0.0183   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -1.3282   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    0.7615   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.5189   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    2.1317   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905    0.2161    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.1651    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.8010   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.3194   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6243   -2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.0296   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.4398   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.3711   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.0559    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.6179    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.0435    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.7302    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -2.1565    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.0308    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -1.2786    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    1.1958    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    2.2117    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863    1.6787    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    1.7113    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.2517   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -0.6838    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1777   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.0089   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -1.1828   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0955   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.6380   -2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.9951    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.3162    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.3436    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.0300    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.1114   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.4295   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    1.5028   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.0746    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    0.3327   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -1.8360   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    0.6787   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496   -0.5146   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.2400   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.4328    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956    0.6252    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.4835    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -1.4696    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.8687   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    0.7673   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8724   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.0904   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.7247   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.8786   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.9557   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.7858   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4263    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.7244    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7215    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.8128    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -2.5380    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.1735    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -2.8316   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.7919    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.9990    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -2.0348    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.9113    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.7238    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.6551   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    3.0508    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    2.3451   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855    2.3873    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.7163    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -0.3880    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -0.6512    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    0.8650   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218   -0.8388   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.5411   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.8964   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.1490   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.1684   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Ganoderiol H	HMDB
3b,24,25,26-Tetrahydroxy-8-lanosten-7-one	HMDB

Chemical Formula

C₃₀H₅₀O₅

Average Molecular Weight

490.715

Monoisotopic Molecular Weight

490.36582471

IUPAC Name

5-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

Traditional Name

5-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

CAS Registry Number

114612-72-5

SMILES

CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3

InChI Key

TVLLLIMEZXBDHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

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: HMDB0037783)
Cell membrane (HMDB: HMDB0037783)

Cellular substructure

Extracellular (HMDB: HMDB0037783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037783)

Source

Endogenous

Endogenous (HMDB: HMDB0037783)

Animal

Animal (HMDB: HMDB0037783)

Exogenous

Food

Food (HMDB: HMDB0037783)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037783)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037783)

Cellular process

Cell signaling (HMDB: HMDB0037783)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037783)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037783)

Nutrient

Nutrient (HMDB: HMDB0037783)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037783)

Emulsifier (HMDB: HMDB0037783)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 201.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0069 g/L	ALOGPS
logP	4.24	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-0.78	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	6	ChemAxon
Refractivity	139.13 m³·mol⁻¹	ChemAxon
Polarizability	58.29 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.676	31661259
DarkChem	[M-H]-	210.419	31661259
DeepCCS	[M-2H]-	247.75	30932474
DeepCCS	[M+Na]+	223.184	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol H	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4180.4	Standard polar	33892256
Ganoderiol H	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3771.4	Standard non polar	33892256
Ganoderiol H	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4212.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol H,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4032.0	Semi standard non polar	33892256
Ganoderiol H,1TMS,isomer #2	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4031.3	Semi standard non polar	33892256
Ganoderiol H,1TMS,isomer #3	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4016.8	Semi standard non polar	33892256
Ganoderiol H,1TMS,isomer #4	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	4025.5	Semi standard non polar	33892256
Ganoderiol H,1TMS,isomer #5	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3952.3	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4052.3	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #10	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3901.4	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4029.7	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	4000.6	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3908.9	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #5	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4062.2	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #6	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	4023.8	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #7	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3926.6	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #8	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3987.6	Semi standard non polar	33892256
Ganoderiol H,2TMS,isomer #9	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3894.2	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4076.0	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #10	CC(CCC(O)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3808.8	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3983.2	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3888.7	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3965.0	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #5	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3862.4	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #6	CC(CCC(O[Si](C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3831.0	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #7	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	4010.1	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #8	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3906.2	Semi standard non polar	33892256
Ganoderiol H,3TMS,isomer #9	CC(CCC(O)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3860.4	Semi standard non polar	33892256
Ganoderiol H,4TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	4015.2	Semi standard non polar	33892256
Ganoderiol H,4TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3879.2	Semi standard non polar	33892256
Ganoderiol H,4TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3802.8	Semi standard non polar	33892256
Ganoderiol H,4TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3773.8	Semi standard non polar	33892256
Ganoderiol H,4TMS,isomer #5	CC(CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3833.3	Semi standard non polar	33892256
Ganoderiol H,5TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3801.7	Semi standard non polar	33892256
Ganoderiol H,5TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3843.9	Standard non polar	33892256
Ganoderiol H,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4264.5	Semi standard non polar	33892256
Ganoderiol H,1TBDMS,isomer #2	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4261.4	Semi standard non polar	33892256
Ganoderiol H,1TBDMS,isomer #3	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4249.2	Semi standard non polar	33892256
Ganoderiol H,1TBDMS,isomer #4	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4244.4	Semi standard non polar	33892256
Ganoderiol H,1TBDMS,isomer #5	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4174.0	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4504.4	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #10	CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4325.2	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4497.2	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4454.9	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #4	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4360.6	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #5	CC(CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4511.3	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #6	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4463.8	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #7	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4369.8	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #8	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4447.4	Semi standard non polar	33892256
Ganoderiol H,2TBDMS,isomer #9	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4337.9	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4754.5	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #10	CC(CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4446.6	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4665.5	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4529.9	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #4	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4654.8	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #5	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4516.2	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #6	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4471.4	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #7	CC(CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4688.2	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #8	CC(CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4541.3	Semi standard non polar	33892256
Ganoderiol H,3TBDMS,isomer #9	CC(CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4479.5	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 - Ganoderiol H GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-5003900000-360861b0367cbd106422	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol H GC-MS (2 TMS) - 70eV, Positive	splash10-00xs-1111319000-4f7d06dde92d4e5d669c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol H GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol H 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 - Ganoderiol H 10V, Positive-QTOF	splash10-00dl-0001900000-e1f0dd33b8384820d9a9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 20V, Positive-QTOF	splash10-0ab9-2106900000-0e4796e55b5d86259213	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 40V, Positive-QTOF	splash10-0lfr-4309300000-a93eb9c179208eaf3557	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 10V, Negative-QTOF	splash10-000i-1000900000-25bec8200e74a5aa8805	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 20V, Negative-QTOF	splash10-05fr-3001900000-45fd07d6f9f11f48e634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 40V, Negative-QTOF	splash10-00di-9101400000-097dc861ca447a86b124	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 10V, Positive-QTOF	splash10-052f-0512900000-75637f78b6bd3daf2207	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 20V, Positive-QTOF	splash10-052p-8907600000-b58254e6a82f415b4d2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 40V, Positive-QTOF	splash10-054o-6149000000-64706bff6662aa7227f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 10V, Negative-QTOF	splash10-000i-0000900000-4d957f5fda52af957ed1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 20V, Negative-QTOF	splash10-000i-3102900000-a81f9dd8634ea8c9d996	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol H 40V, Negative-QTOF	splash10-0k9i-4006900000-59c4e06fe38dbded114f	2021-09-25	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

FDB016925

KNApSAcK ID

C00023864

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

13784332

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 Ganoderiol H (HMDB0037783)

MOL for HMDB0037783 (Ganoderiol H)

3D MOL for HMDB0037783 (Ganoderiol H)

3D SDF for HMDB0037783 (Ganoderiol H)

3D-SDF for HMDB0037783 (Ganoderiol H)

PDB for HMDB0037783 (Ganoderiol H)

3D PDB for HMDB0037783 (Ganoderiol H)

SMILES for HMDB0037783 (Ganoderiol H)

INCHI for HMDB0037783 (Ganoderiol H)

Structure for HMDB0037783 (Ganoderiol H)

3D Structure for HMDB0037783 (Ganoderiol H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra