MiMeDB: Showing metabocard for Ganoderic acid H (MMDBc0013188)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:32:11 UTC

Update Date

2024-04-30 19:34:49 UTC

Metabolite ID

MMDBc0013188

Metabolite Identification

Common Name

Ganoderic acid H

Description

Ganoderic acid H is found in mushrooms. Ganoderic acid H is from Ganoderma lucidum (reishi

Structure

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


  Mrv0541 02241211232D          

 41 44  0  0  0  0            999 V2000
    0.6581    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 38  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0035987
     RDKit          3D
Ganoderic acid H
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.8660   -1.7897    3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.8228    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.9581    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.6978    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.7398    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -0.0453    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.3185    2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.1805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2392   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.6113   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.1327   -3.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -0.3759   -2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.0850   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.8421    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    2.1280   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.1741    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.8102    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    1.5986    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    1.5785    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    0.3151   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.7541    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012    0.4834   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.3646   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.3759   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.8211   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -2.7343   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.9660   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.4570   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.2204   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.2911   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.6981    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.3376    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    0.1985   -0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -0.6409    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -0.1994    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -0.5305    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.8809    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -1.7585   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -0.5272   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.0493   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.4804   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.7979    3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.9530    4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.6243    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.7545    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.3457   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.3541   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -1.0768   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    2.0295   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    3.0019   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.3345   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2636    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.9472    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    2.9297    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.4786    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    2.4705   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656    2.1911    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.9519    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6709   -1.6985   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7168   -0.3473    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    1.4158   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -0.4127   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.6053   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.7595   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.2764   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.3046   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.4332   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.4056   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.2062   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.6615   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.8100   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.7331   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.5245   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.1722    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.7904    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -1.7615    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.2528    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    0.8956    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607   -0.4800    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -1.4787    2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    0.2697    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202    0.4342   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.1814   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.8817    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.6858    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 40  5  1  0
 14  8  1  0
 40 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
M  END


  Mrv0541 02241211232D          

 41 44  0  0  0  0            999 V2000
    0.6581    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 38  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013188

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)

> <INCHI_KEY>
YCXUCEXEMJPDRZ-UHFFFAOYSA-N

> <FORMULA>
C32H44O9

> <MOLECULAR_WEIGHT>
572.6864

> <EXACT_MASS>
572.298533006

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.08319481925747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.592876559666665

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.85279731382841

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161468206245881

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785803887303967

> <JCHEM_POLAR_SURFACE_AREA>
152.11

> <JCHEM_REFRACTIVITY>
148.59670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035987
     RDKit          3D
Ganoderic acid H
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.8660   -1.7897    3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.8228    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.9581    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.6978    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.7398    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -0.0453    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.3185    2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.1805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2392   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.6113   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.1327   -3.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -0.3759   -2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.0850   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.8421    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    2.1280   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.1741    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.8102    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    1.5986    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    1.5785    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    0.3151   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.7541    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012    0.4834   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.3646   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.3759   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.8211   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -2.7343   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.9660   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.4570   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.2204   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.2911   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.6981    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.3376    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    0.1985   -0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -0.6409    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -0.1994    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -0.5305    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.8809    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -1.7585   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -0.5272   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.0493   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.4804   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.7979    3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.9530    4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.6243    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.7545    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.3457   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.3541   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -1.0768   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    2.0295   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    3.0019   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.3345   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2636    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.9472    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    2.9297    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.4786    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    2.4705   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656    2.1911    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.9519    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6709   -1.6985   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7168   -0.3473    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    1.4158   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -0.4127   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.6053   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.7595   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.2764   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.3046   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.4332   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.4056   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.2062   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.6615   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.8100   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.7331   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.5245   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.1722    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.7904    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -1.7615    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.2528    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    0.8956    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607   -0.4800    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -1.4787    2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    0.2697    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202    0.4342   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.1814   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.8817    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.6858    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 40  5  1  0
 14  8  1  0
 40 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  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       1.228   2.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.761   1.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.675  -0.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.779  -1.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.687  -0.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.022  -1.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.022  -3.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.346  -4.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.669  -3.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.014  -4.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.333  -3.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.333  -1.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.014  -0.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.669  -1.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.346  -0.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.346   0.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.022   1.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.687   0.614   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.548   2.149   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.733   2.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.703   1.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.223   1.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.193   0.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.713   0.986   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.268   2.423   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.258   3.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.641  -0.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.669  -0.182   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.520  -2.457   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.987  -5.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.007  -5.227   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.022   2.916   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.151   0.264   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.697   1.360   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.684  -0.211   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.264  -2.855   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.684  -4.041   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.687  -4.025   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.357   3.686   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.357   5.227   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.691   2.916   0.000  0.00  0.00           C+0
CONECT    1    2   20   26                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6   18   29                                             
CONECT    6    5    7   15                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   30   31                                             
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15   28                                             
CONECT   15    6   14   16                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   32                                                  
CONECT   18    2    5   17   19                                             
CONECT   19   18                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27   23                                                            
CONECT   28   14                                                            
CONECT   29    5                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   17   39                                                       
CONECT   33   21                                                            
CONECT   34   16                                                            
CONECT   35   24                                                            
CONECT   36    4                                                            
CONECT   37   11                                                            
CONECT   38    7                                                            
CONECT   39   32   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0035987
HETATM    1  C1  UNL     1       1.866  -1.790   3.770  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.074  -1.823   2.495  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.648  -2.958   2.167  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.835  -0.698   1.748  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.112  -0.740   0.580  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.187  -0.045   0.960  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.470   0.318   2.103  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.116   0.180  -0.121  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.744  -0.239  -1.311  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.760  -0.611  -2.310  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.446  -1.133  -3.407  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.199  -0.376  -2.040  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.451  -0.085  -0.570  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.437   0.842   0.025  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.427   2.128  -0.815  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.817   1.174   1.417  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.154   1.810   1.497  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.071   1.599   0.352  1.00  0.00           C  
HETATM   19  O5  UNL     1      -7.390   1.578   0.859  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.873   0.315  -0.391  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.683  -0.754   0.357  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.601   0.483  -1.733  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.355  -0.365  -1.697  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.134   0.376  -2.974  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.071  -1.821  -1.800  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.598  -2.734  -2.223  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.464  -1.966  -1.294  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.838  -0.457  -1.274  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.228  -0.220  -0.954  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.489   1.291  -1.015  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.791  -0.698   0.327  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.258  -0.338   0.349  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.816   0.199  -0.584  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.087  -0.641   1.558  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.488  -0.199   1.316  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.279  -0.531   2.581  1.00  0.00           C  
HETATM   37  C30 UNL     1       8.125  -0.881   0.175  1.00  0.00           C  
HETATM   38  O8  UNL     1       7.562  -1.758  -0.519  1.00  0.00           O  
HETATM   39  O9  UNL     1       9.427  -0.527  -0.148  1.00  0.00           O  
HETATM   40  C31 UNL     1       0.657   0.049  -0.597  1.00  0.00           C  
HETATM   41  C32 UNL     1       0.545   1.480  -0.260  1.00  0.00           C  
HETATM   42  H1  UNL     1       2.321  -0.798   3.940  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.132  -1.953   4.587  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.592  -2.624   3.823  1.00  0.00           H  
HETATM   45  H4  UNL     1      -0.242  -1.754   0.264  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.746  -1.346  -2.240  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.648   0.354  -2.715  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.319  -1.077  -0.044  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.066   2.030  -1.716  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.709   3.002  -0.192  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.399   2.335  -1.183  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.804   0.264   2.048  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.076   1.947   1.785  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.075   2.930   1.636  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.646   1.479   2.460  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.073   2.471  -0.368  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.466   2.191   1.647  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.249  -0.952   1.349  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.671  -1.699  -0.223  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.717  -0.347   0.440  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.326   1.416  -2.236  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.555  -0.413  -2.348  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.685   0.605  -1.440  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.099   0.759  -3.424  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.495   1.276  -2.910  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.272  -0.305  -3.773  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.570  -2.433  -0.328  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.136  -2.406  -2.077  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.756  -0.206  -2.379  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.851  -0.662  -1.760  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.662   1.810  -1.585  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.715   1.733  -0.043  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.381   1.525  -1.677  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.400  -0.172   1.224  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.773  -1.790   0.393  1.00  0.00           H  
HETATM   76  H35 UNL     1       6.113  -1.762   1.680  1.00  0.00           H  
HETATM   77  H36 UNL     1       5.649  -0.253   2.486  1.00  0.00           H  
HETATM   78  H37 UNL     1       7.578   0.896   1.167  1.00  0.00           H  
HETATM   79  H38 UNL     1       9.361  -0.480   2.394  1.00  0.00           H  
HETATM   80  H39 UNL     1       7.920  -1.479   2.983  1.00  0.00           H  
HETATM   81  H40 UNL     1       8.015   0.270   3.328  1.00  0.00           H  
HETATM   82  H41 UNL     1       9.720   0.434  -0.291  1.00  0.00           H  
HETATM   83  H42 UNL     1       0.384   2.181  -1.102  1.00  0.00           H  
HETATM   84  H43 UNL     1       1.380   1.882   0.350  1.00  0.00           H  
HETATM   85  H44 UNL     1      -0.350   1.686   0.405  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   45
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   46   47
CONECT   13   14   20   48
CONECT   14   15   16
CONECT   15   49   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   22
CONECT   21   58   59   60
CONECT   22   61   62   63
CONECT   23   24   25   40
CONECT   24   64   65   66
CONECT   25   26   26   27
CONECT   27   28   67   68
CONECT   28   29   40   69
CONECT   29   30   31   70
CONECT   30   71   72   73
CONECT   31   32   74   75
CONECT   32   33   33   34
CONECT   34   35   76   77
CONECT   35   36   37   78
CONECT   36   79   80   81
CONECT   37   38   38   39
CONECT   39   82
CONECT   40   41
CONECT   41   83   84   85
END

HMDB0035987
     RDKit          3D
Ganoderic acid H
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.8660   -1.7897    3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.8228    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.9581    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.6978    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.7398    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -0.0453    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.3185    2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.1805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2392   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.6113   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.1327   -3.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -0.3759   -2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.0850   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.8421    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    2.1280   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.1741    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.8102    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710    1.5986    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901    1.5785    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    0.3151   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.7541    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012    0.4834   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.3646   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.3759   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.8211   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -2.7343   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.9660   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.4570   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.2204   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.2911   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.6981    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.3376    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    0.1985   -0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -0.6409    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -0.1994    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -0.5305    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.8809    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -1.7585   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -0.5272   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.0493   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.4804   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.7979    3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.9530    4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.6243    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.7545    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.3457   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.3541   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -1.0768   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    2.0295   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    3.0019   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.3345   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2636    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.9472    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    2.9297    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.4786    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    2.4705   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656    2.1911    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.9519    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6709   -1.6985   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7168   -0.3473    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    1.4158   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -0.4127   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.6053   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.7595   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.2764   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.3046   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.4332   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.4056   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.2062   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.6615   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.8100   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.7331   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.5245   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.1722    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.7904    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -1.7615    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.2528    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    0.8956    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607   -0.4800    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -1.4787    2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    0.2697    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202    0.4342   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.1814   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.8817    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.6858    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 40  5  1  0
 14  8  1  0
 40 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
M  END

Synonyms

Value	Source
Ganoderate H	Generator
12-Acetoxy-3-hydroxy-7,11,15,23-tetraoxolanost-8-en-26-Oic acid	HMDB
3beta-Hydroxy-7,11,15,23-tetraoxo-12beta-acetoxy-5alpha-lanost-8-en-26-Oic acid	HMDB
6-[16-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator
Ganoderic acid H	MeSH

Molecular Formula

C₃₂H₄₄O₉

Average Mass

572.6864

Monoisotopic Mass

572.298533006

IUPAC Name

6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)

InChI Key

YCXUCEXEMJPDRZ-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

Substituents

Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
Hydroxysteroid
7-oxosteroid
11-oxosteroid
Oxosteroid
15-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Keto acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.59	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.6 m³·mol⁻¹	ChemAxon
Polarizability	61.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0035987

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014793

KNApSAcK ID

C00023827

Chemspider ID

28566040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73657194

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 Ganoderic acid H (MMDBc0013188)

MOL for #<Metabolite:0x00007f92013e5838>

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Structure for #<Metabolite:0x00007f92013e5838>

3D Structure for #<Metabolite:0x00007f92013e5838>