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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:22 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039139

Secondary Accession Numbers

HMDB39139

Metabolite Identification

Common Name

Hericenone D

Description

Hericenone D 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 significant number of articles have been published on Hericenone D.

Structure

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


  Mrv0541 05061310522D          

 43 43  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
   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
   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
   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
   25.7210  -14.0250    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
   25.7210  -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
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  2  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  2  0  0  0  0
 39 32  2  0  0  0  0
 40 36  2  0  0  0  0
 41 37  1  0  0  0  0
 42  5  1  0  0  0  0
 42 35  1  0  0  0  0
 43 28  1  0  0  0  0
 43 36  1  0  0  0  0
M  END

HMDB0039139
     RDKit          3D
Hericenone D
101101  0  0  0  0  0  0  0  0999 V2000
   14.2444   -0.8954   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062    0.1340   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    0.2199   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    1.1566   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    0.9515   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.3970   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -0.6839    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    0.2354    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.4031    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    0.8266    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    1.0347    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.4721   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.4327   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.8305   -2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.2292   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.1654   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.5853   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.4598   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -1.3859    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.4429    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.4367    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.3823    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -2.6012    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -2.6368    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -3.8141    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -4.9811    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115   -1.5526    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677   -1.7156    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831   -1.6567    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -1.0081    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5492   -0.3425    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7207   -0.9165   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9059    0.5264   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341    1.2215   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2541    1.0564   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6158    2.2985   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0692    2.6231   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6905    3.3888   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.3298    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687    0.7248    2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -0.2876    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    0.9317    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705    1.9882    2.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9802   -0.6140   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320   -0.9478   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8339   -1.9088   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5726    1.0763   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206   -0.1942   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150   -0.8382   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    0.4212    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    2.1771   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623    1.2745    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    1.0171   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    1.7400   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -1.2005   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -0.5594   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -0.9321    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014   -1.7114    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197    0.0035    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    1.3081    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -0.5156    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    1.1847    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    1.7991    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    0.0624   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    1.7697    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.0869    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3944   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.7126    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -0.5514   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    0.2694   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.1127   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.5589   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.4411   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    2.1801   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.0707   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.8074   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    1.5992   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.5475   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -1.4197    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.4379    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -3.4835    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -4.8545   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -5.8661    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -5.1200    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3666   -2.6550    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -0.9063    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4146   -2.1738   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9537    0.5134    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5341   -1.1351    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6160   -0.0317    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876   -1.4251   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -1.4687   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0821    0.3682   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2713    3.4252   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4816    2.9120   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6656    1.7406   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0144    3.5659   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0708    3.2439   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1972    4.3816   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    1.6438    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.0129    1.5972 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  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 27 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 41 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
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  4 52  1  0
  5 53  1  0
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  6 55  1  0
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  7 57  1  0
  7 58  1  0
  8 59  1  0
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  9 62  1  0
 10 63  1  0
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 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 21 79  1  0
 21 80  1  0
 23 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 40100  1  0
 42101  1  0
M  END


  Mrv0541 05061310522D          

 43 43  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
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M  END
> <DATABASE_ID>
HMDB0039139

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+

> <INCHI_KEY>
ZTJZNRQMSBGEOJ-JBASAIQMSA-N

> <FORMULA>
C37H58O6

> <MOLECULAR_WEIGHT>
598.8528

> <EXACT_MASS>
598.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9942227896853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
11.486161733666668

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89287980765651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017478

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
179.35890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039139
     RDKit          3D
Hericenone D
101101  0  0  0  0  0  0  0  0999 V2000
   14.2444   -0.8954   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062    0.1340   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    0.2199   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    1.1566   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    0.9515   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.3970   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -0.6839    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    0.2354    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.4031    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    0.8266    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    1.0347    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.4721   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.4327   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 21 79  1  0
 21 80  1  0
 23 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 40100  1  0
 42101  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      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.346 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.680 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.013 -26.180   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      48.013 -27.720   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      40.010 -27.720   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   42                                                            
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   21                                                       
CONECT   21   20   36                                                       
CONECT   22   23   30                                                       
CONECT   23   22   33                                                       
CONECT   24   29   32                                                       
CONECT   25   30   32                                                       
CONECT   26   31   35                                                       
CONECT   27   34   38                                                       
CONECT   28   31   43                                                       
CONECT   29    2    3   24                                                  
CONECT   30    4   22   25                                                  
CONECT   31   26   28   34                                                  
CONECT   32   24   25   39                                                  
CONECT   33   23   35   37                                                  
CONECT   34   27   31   37                                                  
CONECT   35   26   33   42                                                  
CONECT   36   21   40   43                                                  
CONECT   37   33   34   41                                                  
CONECT   38   27                                                            
CONECT   39   32                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42    5   35                                                       
CONECT   43   28   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0039139
HETATM    1  C1  UNL     1      14.244  -0.895  -1.962  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.106   0.134  -1.857  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.765   0.220  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.686   1.157  -0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.333   0.952  -0.587  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.725  -0.397  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.609  -0.684   1.164  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.813   0.235   1.966  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.375   0.403   1.836  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.715   0.827   0.576  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.237   1.035   0.928  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.399   1.472  -0.227  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.339   0.433  -1.293  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.501   0.830  -2.483  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.089   1.229  -2.142  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.343   0.165  -1.396  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.107   0.585  -1.151  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.678  -0.460  -0.279  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.009  -1.386   0.231  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.053  -0.443   0.027  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.528  -1.437   0.949  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.977  -1.382   1.130  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.665  -2.601   0.922  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.005  -2.637   1.210  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.737  -3.814   1.033  1.00  0.00           O  
HETATM   26  C23 UNL     1      -6.044  -4.981   0.586  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.711  -1.553   1.683  1.00  0.00           C  
HETATM   28  C25 UNL     1      -8.168  -1.716   1.974  1.00  0.00           C  
HETATM   29  C26 UNL     1      -8.883  -1.657   0.648  1.00  0.00           C  
HETATM   30  C27 UNL     1     -10.014  -1.008   0.518  1.00  0.00           C  
HETATM   31  C28 UNL     1     -10.549  -0.342   1.747  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.721  -0.916  -0.780  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.906   0.526  -1.104  1.00  0.00           C  
HETATM   34  O4  UNL     1      -9.934   1.222  -1.394  1.00  0.00           O  
HETATM   35  C31 UNL     1     -12.254   1.056  -1.051  1.00  0.00           C  
HETATM   36  C32 UNL     1     -12.616   2.299  -1.288  1.00  0.00           C  
HETATM   37  C33 UNL     1     -14.069   2.623  -1.186  1.00  0.00           C  
HETATM   38  C34 UNL     1     -11.691   3.389  -1.610  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.047  -0.330   1.894  1.00  0.00           C  
HETATM   40  O5  UNL     1      -6.769   0.725   2.357  1.00  0.00           O  
HETATM   41  C36 UNL     1      -4.680  -0.288   1.609  1.00  0.00           C  
HETATM   42  C37 UNL     1      -3.921   0.932   1.795  1.00  0.00           C  
HETATM   43  O6  UNL     1      -4.470   1.988   2.209  1.00  0.00           O  
HETATM   44  H1  UNL     1      14.980  -0.614  -2.744  1.00  0.00           H  
HETATM   45  H2  UNL     1      14.832  -0.948  -1.014  1.00  0.00           H  
HETATM   46  H3  UNL     1      13.834  -1.909  -2.243  1.00  0.00           H  
HETATM   47  H4  UNL     1      13.573   1.076  -2.245  1.00  0.00           H  
HETATM   48  H5  UNL     1      12.321  -0.194  -2.533  1.00  0.00           H  
HETATM   49  H6  UNL     1      12.515  -0.838  -0.064  1.00  0.00           H  
HETATM   50  H7  UNL     1      13.739   0.421   0.124  1.00  0.00           H  
HETATM   51  H8  UNL     1      12.025   2.177  -0.355  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.662   1.274   1.109  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.371   1.017  -1.692  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.635   1.740  -0.236  1.00  0.00           H  
HETATM   55  H12 UNL     1      10.419  -1.201  -0.713  1.00  0.00           H  
HETATM   56  H13 UNL     1       8.779  -0.559  -0.792  1.00  0.00           H  
HETATM   57  H14 UNL     1      10.612  -0.932   1.639  1.00  0.00           H  
HETATM   58  H15 UNL     1       9.101  -1.711   1.233  1.00  0.00           H  
HETATM   59  H16 UNL     1       9.020   0.003   3.065  1.00  0.00           H  
HETATM   60  H17 UNL     1       9.274   1.308   1.895  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.811  -0.516   2.227  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.048   1.185   2.606  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.100   1.799   0.251  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.695   0.062  -0.230  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.147   1.770   1.783  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.801   0.087   1.373  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.850   2.394  -0.671  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.355   1.713   0.138  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.011  -0.551  -0.868  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.376   0.269  -1.689  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.401  -0.113  -3.115  1.00  0.00           H  
HETATM   72  H29 UNL     1       4.019   1.559  -3.104  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.561   1.441  -3.085  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.092   2.180  -1.546  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.885  -0.071  -0.449  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.326  -0.807  -1.968  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.178   1.599  -0.715  1.00  0.00           H  
HETATM   78  H35 UNL     1      -0.662   0.547  -2.132  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.015  -1.420   1.915  1.00  0.00           H  
HETATM   80  H37 UNL     1      -2.234  -2.438   0.483  1.00  0.00           H  
HETATM   81  H38 UNL     1      -4.133  -3.484   0.540  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.692  -4.854  -0.442  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.718  -5.866   0.640  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.204  -5.120   1.325  1.00  0.00           H  
HETATM   85  H42 UNL     1      -8.367  -2.655   2.509  1.00  0.00           H  
HETATM   86  H43 UNL     1      -8.538  -0.906   2.600  1.00  0.00           H  
HETATM   87  H44 UNL     1      -8.415  -2.174  -0.187  1.00  0.00           H  
HETATM   88  H45 UNL     1      -9.954   0.513   2.035  1.00  0.00           H  
HETATM   89  H46 UNL     1     -10.534  -1.135   2.534  1.00  0.00           H  
HETATM   90  H47 UNL     1     -11.616  -0.032   1.641  1.00  0.00           H  
HETATM   91  H48 UNL     1     -10.088  -1.425  -1.538  1.00  0.00           H  
HETATM   92  H49 UNL     1     -11.694  -1.469  -0.763  1.00  0.00           H  
HETATM   93  H50 UNL     1     -13.082   0.368  -0.774  1.00  0.00           H  
HETATM   94  H51 UNL     1     -14.271   3.425  -0.450  1.00  0.00           H  
HETATM   95  H52 UNL     1     -14.482   2.912  -2.164  1.00  0.00           H  
HETATM   96  H53 UNL     1     -14.666   1.741  -0.834  1.00  0.00           H  
HETATM   97  H54 UNL     1     -11.014   3.566  -0.711  1.00  0.00           H  
HETATM   98  H55 UNL     1     -11.071   3.244  -2.511  1.00  0.00           H  
HETATM   99  H56 UNL     1     -12.197   4.382  -1.742  1.00  0.00           H  
HETATM  100  H57 UNL     1      -6.587   1.644   2.571  1.00  0.00           H  
HETATM  101  H58 UNL     1      -2.854   1.013   1.597  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   79   80
CONECT   22   23   23   41
CONECT   23   24   81
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   82   83   84
CONECT   27   28   39
CONECT   28   29   85   86
CONECT   29   30   30   87
CONECT   30   31   32
CONECT   31   88   89   90
CONECT   32   33   91   92
CONECT   33   34   34   35
CONECT   35   36   36   93
CONECT   36   37   38
CONECT   37   94   95   96
CONECT   38   97   98   99
CONECT   39   40   41   41
CONECT   40  100
CONECT   41   42
CONECT   42   43   43  101
END

HMDB0039139
     RDKit          3D
Hericenone D
101101  0  0  0  0  0  0  0  0999 V2000
   14.2444   -0.8954   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062    0.1340   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    0.2199   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    1.1566   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    0.9515   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.3970   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -0.6839    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    0.2354    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.4031    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    0.8266    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    1.0347    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.4721   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.4327   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.8305   -2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.2292   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.1654   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.5853   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.4598   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -1.3859    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.4429    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.4367    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.3823    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -2.6012    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -2.6368    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -3.8141    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -4.9811    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115   -1.5526    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677   -1.7156    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831   -1.6567    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -1.0081    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5492   -0.3425    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7207   -0.9165   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9059    0.5264   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341    1.2215   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2541    1.0564   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6158    2.2985   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0692    2.6231   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6905    3.3888   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.3298    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687    0.7248    2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -0.2876    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    0.9317    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705    1.9882    2.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9802   -0.6140   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320   -0.9478   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8339   -1.9088   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5726    1.0763   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206   -0.1942   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150   -0.8382   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    0.4212    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    2.1771   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623    1.2745    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    1.0171   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    1.7400   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -1.2005   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -0.5594   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -0.9321    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014   -1.7114    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197    0.0035    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    1.3081    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -0.5156    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    1.1847    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    1.7991    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    0.0624   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    1.7697    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.0869    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3944   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.7126    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -0.5514   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    0.2694   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.1127   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.5589   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.4411   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    2.1801   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.0707   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.8074   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    1.5992   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.5475   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -1.4197    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.4379    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -3.4835    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -4.8545   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -5.8661    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -5.1200    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3666   -2.6550    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -0.9063    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4146   -2.1738   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9537    0.5134    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5341   -1.1351    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6160   -0.0317    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876   -1.4251   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -1.4687   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0821    0.3682   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2713    3.4252   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4816    2.9120   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6656    1.7406   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0144    3.5659   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0708    3.2439   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1972    4.3816   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    1.6438    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.0129    1.5972 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
bicyclo(3.2.0)Hepta-2,6-diene	HMDB
bicyclo[3.2.0]Hepta-2,6-diene	HMDB
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoic acid	Generator
Hericenone D	MeSH

Chemical Formula

C₃₇H₅₈O₆

Average Molecular Weight

598.8528

Monoisotopic Molecular Weight

598.423339588

IUPAC Name

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

Traditional Name

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

CAS Registry Number

137592-04-2

SMILES

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

InChI Identifier

InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+

InChI Key

ZTJZNRQMSBGEOJ-JBASAIQMSA-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

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039139)
Cell membrane (HMDB: HMDB0039139)

Cellular substructure

Extracellular (HMDB: HMDB0039139)
Membrane (HMDB: HMDB0039139)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039139)

Source

Endogenous

Endogenous (HMDB: HMDB0039139)

Plant

Plant (HMDB: HMDB0039139)

Animal

Animal (HMDB: HMDB0039139)

Exogenous

Food

Food (HMDB: HMDB0039139)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039139)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039139)

Cellular process

Cell signaling (HMDB: HMDB0039139)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039139)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039139)

Nutrient

Nutrient (HMDB: HMDB0039139)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039139)

Emulsifier (HMDB: HMDB0039139)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	41 - 43 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.7e-09 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	0.00011 g/L	ALOGPS
logP	8.5	ALOGPS
logP	11.49	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	179.36 m³·mol⁻¹	ChemAxon
Polarizability	73.99 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
DeepCCS	[M+H]+	243.653	30932474
DeepCCS	[M-H]-	241.258	30932474
DeepCCS	[M-2H]-	274.141	30932474
DeepCCS	[M+Na]+	249.931	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	245.0	32859911
AllCCS	[M+NH4]+	246.5	32859911
AllCCS	[M+Na]+	246.7	32859911
AllCCS	[M-H]-	232.9	32859911
AllCCS	[M+Na-2H]-	238.3	32859911
AllCCS	[M+HCOO]-	244.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericenone D	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	5419.1	Standard polar	33892256
Hericenone D	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	4132.2	Standard non polar	33892256
Hericenone D	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	4477.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericenone D,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CC(=O)C=C(C)C)C(O[Si](C)(C)C)=C1C=O	4402.8	Semi standard non polar	33892256
Hericenone D,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O)=C1C=O	4546.7	Semi standard non polar	33892256
Hericenone D,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C=O	4527.4	Semi standard non polar	33892256
Hericenone D,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C=O	4051.9	Standard non polar	33892256
Hericenone D,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CC(=O)C=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O	4636.3	Semi standard non polar	33892256
Hericenone D,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O)=C1C=O	4813.9	Semi standard non polar	33892256
Hericenone D,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O	5008.0	Semi standard non polar	33892256
Hericenone D,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O	4350.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o0-9353020000-c7e672fb26911a1c5399	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS (1 TMS) - 70eV, Positive	splash10-0a59-9342013000-7547fc73e72095789235	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone D GC-MS ("Hericenone D,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Hericenone D 10V, Positive-QTOF	splash10-015a-0043090000-6306b0ae719bfb337dd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 20V, Positive-QTOF	splash10-014i-2192130000-0b2ae6fd1fbdd28c2672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 40V, Positive-QTOF	splash10-0159-3290010000-399120c309f44a2371c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 10V, Negative-QTOF	splash10-00kb-1071090000-fc5ed311a5b54b81ab7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 20V, Negative-QTOF	splash10-0159-3092030000-e5b6d2e17a124e6d6373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 40V, Negative-QTOF	splash10-066u-8093010000-6159f6734d93ebfbf5ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 10V, Negative-QTOF	splash10-0002-0057090000-3c19688820e14c09bfe3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 20V, Negative-QTOF	splash10-015a-0091010000-b6b044a4c49a1570d0ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 40V, Negative-QTOF	splash10-01bi-1290130000-d5d379c0dd1a7b6f8bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 10V, Positive-QTOF	splash10-014j-1054090000-7b8e4bf895c6216b50ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 20V, Positive-QTOF	splash10-017i-2492000000-e15bc467c54b6e815b92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone D 40V, Positive-QTOF	splash10-014i-2294000000-f6c7f956e326a2857ef7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018659

KNApSAcK ID

Not Available

Chemspider ID

30777328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15658906

PDB ID

Not Available

ChEBI ID

172768

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874601

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 Hericenone D (HMDB0039139)

MOL for HMDB0039139 (Hericenone D)

3D MOL for HMDB0039139 (Hericenone D)

3D SDF for HMDB0039139 (Hericenone D)

3D-SDF for HMDB0039139 (Hericenone D)

PDB for HMDB0039139 (Hericenone D)

3D PDB for HMDB0039139 (Hericenone D)

SMILES for HMDB0039139 (Hericenone D)

INCHI for HMDB0039139 (Hericenone D)

Structure for HMDB0039139 (Hericenone D)

3D Structure for HMDB0039139 (Hericenone D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra