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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:50:40 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041181

Secondary Accession Numbers

HMDB41181

Metabolite Identification

Common Name

Hericene C

Description

Hericene C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Hericene C.

Structure

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


  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 26  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  2  0  0  0  0
 36 24  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END

HMDB0041181
     RDKit          3D
Hericene C
102102  0  0  0  0  0  0  0  0999 V2000
  -13.8759    0.6163   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0412    1.1923   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6169    0.1368    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7575   -0.9446   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4434   -0.3872   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6825    0.2806    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -0.6706    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -1.7983    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1651   -1.6336    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -0.9613    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    0.4948    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.9848    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.8235    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.3789    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.2238    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.8970    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.9013    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.6257    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0716    1.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0601   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.9675   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.6683   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.9967    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.6878    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -1.0042    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -1.6797    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.0197   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.3182   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.3405   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    0.4168   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    1.8548   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2048   -0.1258   -3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -0.1337   -2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -0.9960   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -0.5489   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888   -1.5592    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0545    0.8316   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.2936   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.9403   -2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.0295   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    0.3748   -3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.9966   -4.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6817    1.3463   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3494    0.4558   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4398   -0.2891   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1551    1.6610   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6162    1.9980   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5200   -0.3172    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0942    0.6842    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2683   -1.3541   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6250   -1.7831    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8128   -1.2390   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5392    0.3107   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1601    1.1750    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.6113   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3755   -1.1498    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0571   -0.1546    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398   -2.5475    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4127   -2.4290    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673   -2.6870    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.2006   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967   -1.5330    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -1.0514    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    1.0123    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237    0.8477    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.5643    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    2.0980    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.4831    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.2082    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.9100    4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.5099    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.7404    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.1656    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    1.4527    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    2.9743    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.5037    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    2.5711   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.9590   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.0744   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.5085    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.0619    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -2.5566    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -2.1315    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   -0.0791    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    1.4100   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448   -1.3867   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909    1.9190   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849    2.4214   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234    2.4081   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    0.4183   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   -1.1870   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625    0.8939   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916   -0.4384   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311   -2.0402   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556   -1.1566    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663   -1.5975    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -2.5481    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825    0.8366    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    1.2914   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    1.5153   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    1.2446   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.1615   -3.3906 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 40 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
 21 79  1  0
 23 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 39101  1  0
 41102  1  0
M  END


  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041181

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+

> <INCHI_KEY>
MUPDKCFZUFURPT-QCKNELIISA-N

> <FORMULA>
C37H60O5

> <MOLECULAR_WEIGHT>
584.8693

> <EXACT_MASS>
584.44407503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07860091098183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
12.305634312666669

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85584935021905

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
178.74080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041181
     RDKit          3D
Hericene C
102102  0  0  0  0  0  0  0  0999 V2000
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 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
 21 79  1  0
 23 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 39101  1  0
 41102  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      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.014 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.680 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.013 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.346 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.680 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.343 -27.720   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      40.010 -27.720   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   41                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   24                                                       
CONECT   21   22   23                                                       
CONECT   22   21   30                                                       
CONECT   23   21   31                                                       
CONECT   24   20   36                                                       
CONECT   25   26   31                                                       
CONECT   26   25   33                                                       
CONECT   27   32   35                                                       
CONECT   28   34   38                                                       
CONECT   29   32   42                                                       
CONECT   30    2    3   22                                                  
CONECT   31    4   23   25                                                  
CONECT   32   27   29   34                                                  
CONECT   33   26   35   37                                                  
CONECT   34   28   32   37                                                  
CONECT   35   27   33   41                                                  
CONECT   36   24   39   42                                                  
CONECT   37   33   34   40                                                  
CONECT   38   28                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41    5   35                                                       
CONECT   42   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0041181
HETATM    1  C1  UNL     1     -13.876   0.616  -1.771  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.041   1.192  -0.648  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.617   0.137   0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.758  -0.945  -0.261  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.443  -0.387  -0.764  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.682   0.281   0.369  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.382  -0.671   1.480  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.521  -1.798   1.121  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.165  -1.634   0.590  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.117  -0.961   1.393  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.264   0.495   1.681  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.166   0.985   2.567  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.787   0.824   2.015  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.798   1.379   3.024  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.367   1.224   2.600  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.168   1.897   1.281  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.251   1.901   0.904  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.997   0.626   0.723  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.510   0.072   1.730  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.168   0.060  -0.453  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.788  -0.967  -1.113  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.287  -0.668  -0.942  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.977  -0.997   0.177  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.321  -0.688   0.283  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.073  -1.004   1.386  1.00  0.00           O  
HETATM   26  C23 UNL     1       5.513  -1.680   2.475  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.998  -0.020  -0.765  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.428   0.318  -0.617  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.344  -0.340  -1.550  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.308   0.417  -2.139  1.00  0.00           C  
HETATM   31  C28 UNL     1       9.348   1.855  -1.761  1.00  0.00           C  
HETATM   32  C29 UNL     1      10.205  -0.126  -3.167  1.00  0.00           C  
HETATM   33  C30 UNL     1      11.670  -0.134  -2.835  1.00  0.00           C  
HETATM   34  C31 UNL     1      12.001  -0.996  -1.699  1.00  0.00           C  
HETATM   35  C32 UNL     1      12.610  -0.549  -0.622  1.00  0.00           C  
HETATM   36  C33 UNL     1      12.889  -1.559   0.481  1.00  0.00           C  
HETATM   37  C34 UNL     1      13.054   0.832  -0.390  1.00  0.00           C  
HETATM   38  C35 UNL     1       5.280   0.294  -1.885  1.00  0.00           C  
HETATM   39  O4  UNL     1       5.851   0.940  -2.960  1.00  0.00           O  
HETATM   40  C36 UNL     1       3.910  -0.030  -1.992  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.220   0.375  -3.210  1.00  0.00           C  
HETATM   42  O5  UNL     1       3.870   0.997  -4.097  1.00  0.00           O  
HETATM   43  H1  UNL     1     -14.682   1.346  -1.988  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.349   0.456  -2.709  1.00  0.00           H  
HETATM   45  H3  UNL     1     -14.440  -0.289  -1.392  1.00  0.00           H  
HETATM   46  H4  UNL     1     -12.155   1.661  -1.135  1.00  0.00           H  
HETATM   47  H5  UNL     1     -13.616   1.998  -0.169  1.00  0.00           H  
HETATM   48  H6  UNL     1     -13.520  -0.317   0.778  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.094   0.684   1.154  1.00  0.00           H  
HETATM   50  H8  UNL     1     -12.268  -1.354  -1.176  1.00  0.00           H  
HETATM   51  H9  UNL     1     -11.625  -1.783   0.407  1.00  0.00           H  
HETATM   52  H10 UNL     1      -9.813  -1.239  -1.072  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.539   0.311  -1.584  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.160   1.175   0.771  1.00  0.00           H  
HETATM   55  H13 UNL     1      -8.717   0.611  -0.101  1.00  0.00           H  
HETATM   56  H14 UNL     1     -10.375  -1.150   1.819  1.00  0.00           H  
HETATM   57  H15 UNL     1      -9.057  -0.155   2.375  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.040  -2.547   0.442  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.413  -2.429   2.075  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.767  -2.687   0.386  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.162  -1.201  -0.459  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.897  -1.533   2.354  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.101  -1.051   0.861  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.114   1.012   0.682  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.224   0.848   2.031  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.224   0.564   3.600  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.323   2.098   2.686  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.729   1.483   1.102  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.540  -0.208   1.747  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.964   0.910   4.035  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.951   2.510   3.104  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.680   1.740   3.328  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.037   0.166   2.538  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.832   1.453   0.491  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.498   2.974   1.371  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.794   2.504   1.718  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.449   2.571  -0.010  1.00  0.00           H  
HETATM   78  H36 UNL     1       1.652  -1.959  -0.567  1.00  0.00           H  
HETATM   79  H37 UNL     1       1.578  -1.074  -2.146  1.00  0.00           H  
HETATM   80  H38 UNL     1       3.515  -1.508   0.981  1.00  0.00           H  
HETATM   81  H39 UNL     1       4.884  -1.062   3.124  1.00  0.00           H  
HETATM   82  H40 UNL     1       4.886  -2.557   2.131  1.00  0.00           H  
HETATM   83  H41 UNL     1       6.310  -2.132   3.142  1.00  0.00           H  
HETATM   84  H42 UNL     1       7.749  -0.079   0.413  1.00  0.00           H  
HETATM   85  H43 UNL     1       7.583   1.410  -0.484  1.00  0.00           H  
HETATM   86  H44 UNL     1       8.245  -1.387  -1.767  1.00  0.00           H  
HETATM   87  H45 UNL     1       9.791   1.919  -0.720  1.00  0.00           H  
HETATM   88  H46 UNL     1      10.085   2.421  -2.425  1.00  0.00           H  
HETATM   89  H47 UNL     1       8.423   2.408  -1.855  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.073   0.418  -4.170  1.00  0.00           H  
HETATM   91  H49 UNL     1       9.925  -1.187  -3.433  1.00  0.00           H  
HETATM   92  H50 UNL     1      12.062   0.894  -2.638  1.00  0.00           H  
HETATM   93  H51 UNL     1      12.192  -0.438  -3.795  1.00  0.00           H  
HETATM   94  H52 UNL     1      11.731  -2.040  -1.748  1.00  0.00           H  
HETATM   95  H53 UNL     1      12.356  -1.157   1.363  1.00  0.00           H  
HETATM   96  H54 UNL     1      13.966  -1.597   0.635  1.00  0.00           H  
HETATM   97  H55 UNL     1      12.459  -2.548   0.219  1.00  0.00           H  
HETATM   98  H56 UNL     1      13.783   0.837   0.451  1.00  0.00           H  
HETATM   99  H57 UNL     1      13.543   1.291  -1.292  1.00  0.00           H  
HETATM  100  H58 UNL     1      12.224   1.515  -0.077  1.00  0.00           H  
HETATM  101  H59 UNL     1       6.786   1.245  -2.986  1.00  0.00           H  
HETATM  102  H60 UNL     1       2.145   0.161  -3.391  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   78   79
CONECT   22   23   23   40
CONECT   23   24   80
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   81   82   83
CONECT   27   28   38
CONECT   28   29   84   85
CONECT   29   30   30   86
CONECT   30   31   32
CONECT   31   87   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   35   94
CONECT   35   36   37
CONECT   36   95   96   97
CONECT   37   98   99  100
CONECT   38   39   40   40
CONECT   39  101
CONECT   40   41
CONECT   41   42   42  102
END

HMDB0041181
     RDKit          3D
Hericene C
102102  0  0  0  0  0  0  0  0999 V2000
  -13.8759    0.6163   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0412    1.1923   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6169    0.1368    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7575   -0.9446   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4434   -0.3872   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6825    0.2806    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -0.6706    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -1.7983    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1651   -1.6336    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -0.9613    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    0.4948    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.9848    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.8235    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.3789    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.2238    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.8970    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.9013    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.6257    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0716    1.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0601   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.9675   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.6683   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.9967    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.6878    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -1.0042    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -1.6797    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.0197   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.3182   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.3405   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    0.4168   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    1.8548   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2048   -0.1258   -3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -0.1337   -2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -0.9960   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -0.5489   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888   -1.5592    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0545    0.8316   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.2936   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.9403   -2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.0295   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    0.3748   -3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.9966   -4.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6817    1.3463   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3494    0.4558   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4398   -0.2891   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1551    1.6610   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6162    1.9980   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5200   -0.3172    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0942    0.6842    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2683   -1.3541   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6250   -1.7831    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8128   -1.2390   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5392    0.3107   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1601    1.1750    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.6113   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3755   -1.1498    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0571   -0.1546    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398   -2.5475    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4127   -2.4290    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673   -2.6870    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.2006   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967   -1.5330    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -1.0514    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    1.0123    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237    0.8477    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.5643    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    2.0980    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.4831    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.2082    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.9100    4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.5099    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.7404    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.1656    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    1.4527    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    2.9743    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.5037    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    2.5711   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.9590   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.0744   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.5085    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.0619    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -2.5566    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -2.1315    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   -0.0791    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    1.4100   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448   -1.3867   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909    1.9190   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849    2.4214   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234    2.4081   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    0.4183   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   -1.1870   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625    0.8939   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916   -0.4384   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311   -2.0402   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556   -1.1566    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663   -1.5975    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -2.5481    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825    0.8366    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    1.2914   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    1.5153   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    1.2446   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.1615   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Steric acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcohol	HMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoic acid	Generator

Chemical Formula

C₃₇H₆₀O₅

Average Molecular Weight

584.8693

Monoisotopic Molecular Weight

584.44407503

IUPAC Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

Traditional Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

CAS Registry Number

157207-56-2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O

InChI Identifier

InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+

InChI Key

MUPDKCFZUFURPT-QCKNELIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Aromatic monoterpenoid
Hydroxybenzaldehyde
Phenoxy compound
Benzoyl
Phenol ether
Benzaldehyde
Anisole
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Fatty acid ester
Alkyl aryl ether
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041181)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041181)

Source

Endogenous

Endogenous (HMDB: HMDB0041181)

Plant

Plant (HMDB: HMDB0041181)

Animal

Animal (HMDB: HMDB0041181)

Exogenous

Food

Food (HMDB: HMDB0041181)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041181)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041181)

Cellular process

Cell signaling (HMDB: HMDB0041181)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041181)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041181)

Nutrient

Nutrient (HMDB: HMDB0041181)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041181)

Emulsifier (HMDB: HMDB0041181)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.2e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.6e-05 g/L	ALOGPS
logP	9.52	ALOGPS
logP	12.31	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	178.74 m³·mol⁻¹	ChemAxon
Polarizability	74.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.183	31661259
DarkChem	[M-H]-	247.461	31661259
DeepCCS	[M+H]+	241.773	30932474
DeepCCS	[M-H]-	239.377	30932474
DeepCCS	[M-2H]-	272.26	30932474
DeepCCS	[M+Na]+	247.936	30932474
AllCCS	[M+H]+	244.6	32859911
AllCCS	[M+H-H2O]+	243.8	32859911
AllCCS	[M+NH4]+	245.3	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	229.0	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	240.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericene C	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	4763.5	Standard polar	33892256
Hericene C	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	4021.4	Standard non polar	33892256
Hericene C	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	4416.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericene C,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O	4291.3	Semi standard non polar	33892256
Hericene C,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O	4524.9	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 - Hericene C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-9584070000-e627f7375be789b76a90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene C GC-MS (1 TMS) - 70eV, Positive	splash10-00y3-9254044000-e77c6beadc36a6f964ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene C GC-MS ("Hericene C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - Hericene C 10V, Positive-QTOF	splash10-0fri-0143190000-3278464eb4fd036089c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 20V, Positive-QTOF	splash10-0lki-4973240000-44f6640c9e42262c2f56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 40V, Positive-QTOF	splash10-0690-9351240000-f557b214f0a7af36a03e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 10V, Negative-QTOF	splash10-00lr-0061090000-ba066e3e09255b342667	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 20V, Negative-QTOF	splash10-0159-0091030000-c1f11347bcd6535e4d25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 40V, Negative-QTOF	splash10-015c-2093000000-3b0a31b2eb9926c7f90d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 10V, Positive-QTOF	splash10-0f79-2435090000-0945e7db1d620b24228e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 20V, Positive-QTOF	splash10-0fc0-4923000000-9c40f49aa971aa42be77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 40V, Positive-QTOF	splash10-0frx-3931000000-f9b7a80be52a352c4722	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 10V, Negative-QTOF	splash10-001i-0091060000-3cd080f1ce74bb6ed68c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 20V, Negative-QTOF	splash10-008i-0291010000-e8733b9355078f79cca8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene C 40V, Negative-QTOF	splash10-0ab9-0190010000-84beaf1ab79b43e761ad	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021077

KNApSAcK ID

C00023974

Chemspider ID

28534152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92035057

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890251

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 Hericene C (HMDB0041181)

MOL for HMDB0041181 (Hericene C)

3D MOL for HMDB0041181 (Hericene C)

3D SDF for HMDB0041181 (Hericene C)

3D-SDF for HMDB0041181 (Hericene C)

PDB for HMDB0041181 (Hericene C)

3D PDB for HMDB0041181 (Hericene C)

SMILES for HMDB0041181 (Hericene C)

INCHI for HMDB0041181 (Hericene C)

Structure for HMDB0041181 (Hericene C)

3D Structure for HMDB0041181 (Hericene C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra