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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:18 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039138

Secondary Accession Numbers

HMDB39138

Metabolite Identification

Common Name

Hericenone C

Description

Hericenone 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 Hericenone C.

Structure

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


  Mrv0541 05061310522D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    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
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    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
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    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
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    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  -11.5500    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
   20.0052  -12.3750    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
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    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
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  2  0  0  0  0
 34 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 25  2  0  0  0  0
 37 30  2  0  0  0  0
 38 34  2  0  0  0  0
 39 35  1  0  0  0  0
 40  5  1  0  0  0  0
 40 33  1  0  0  0  0
 41 26  1  0  0  0  0
 41 34  1  0  0  0  0
M  END

HMDB0039138
     RDKit          3D
Hericenone C
 95 95  0  0  0  0  0  0  0  0999 V2000
  -13.1284    1.8880    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025    1.3090    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287   -0.1156   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -0.9271   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6617   -1.1911    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297   -0.0956    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.7502   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.0265   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.6092   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.3199   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -1.9777   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.9984    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -1.5760    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.2526   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -1.3637   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -0.2272   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    0.7339   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -0.1539    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.9437    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    1.0181    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.0850   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.1728   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.8081   -1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -1.8642   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    1.2039   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    1.3166   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    0.4707   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.4489    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.8633    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361   -1.1732    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802   -0.6653   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -1.1272   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128    0.3648    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9686    0.8656   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1939    0.4143   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820    1.9226    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.1700    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    3.1772    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    2.0711    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    3.0677    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    3.0051    2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    2.7775    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5090    2.1951   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7212    1.0808    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1887    1.4221    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2822    1.9247   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6424   -0.1238   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5249   -0.5997    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874   -1.9485   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3820   -0.4476   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   -2.0381   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986   -1.7165    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3307    0.5034    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -0.6151    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    1.5041    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9164    1.3511   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209    0.7610   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7446   -0.7516   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    0.1429    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -1.3683    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -2.1552   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -0.6480   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.4073   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -2.7918    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.5292    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.1724   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.3076    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -0.7526    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.2204   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.5441    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.0408   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.9912   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.7893    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.8424    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.7855   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.4338   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.5423   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -1.4920   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    1.2476   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    2.4077   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    0.6577   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -1.6655    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -1.3827    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023   -0.0242    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.2521    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -1.1209    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    0.7474    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661    0.5688   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0114    0.9675   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006   -0.6766   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8975    1.5282    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    2.7279   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3920    2.3748    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.9204    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    3.8848    2.3720 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 39 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
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  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
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 12 66  1  0
 13 67  1  0
 13 68  1  0
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 14 70  1  0
 15 71  1  0
 15 72  1  0
 19 73  1  0
 19 74  1  0
 21 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 38 94  1  0
 40 95  1  0
M  END


  Mrv0541 05061310522D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    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
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    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
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    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
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    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  -11.5500    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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   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    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
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
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 32 29  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  2  0  0  0  0
 34 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 25  2  0  0  0  0
 37 30  2  0  0  0  0
 38 34  2  0  0  0  0
 39 35  1  0  0  0  0
 40  5  1  0  0  0  0
 40 33  1  0  0  0  0
 41 26  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039138

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+

> <INCHI_KEY>
OGYBKWUOLWCQDS-VFCFBJKWSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.7997

> <EXACT_MASS>
570.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8811049660286

> <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 hexadecanoate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
10.59702440366667

> <ALOGPS_LOGS>
-6.50

> <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>
170.15690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-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 hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039138
     RDKit          3D
Hericenone C
 95 95  0  0  0  0  0  0  0  0999 V2000
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  -11.7025    1.3090    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287   -0.1156   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -0.9271   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6617   -1.1911    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297   -0.0956    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.7502   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.0265   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.6092   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.3199   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -1.9777   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3279    0.9437    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    1.0181    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.0850   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.1728   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.8081   -1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5168   -1.3683    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3777   -3.2204   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7219    1.8424    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.013 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.342 -25.410   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      44.011 -25.410   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   40                                                            
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   34                                                       
CONECT   20   21   28                                                       
CONECT   21   20   31                                                       
CONECT   22   27   30                                                       
CONECT   23   28   30                                                       
CONECT   24   29   33                                                       
CONECT   25   32   36                                                       
CONECT   26   29   41                                                       
CONECT   27    2    3   22                                                  
CONECT   28    4   20   23                                                  
CONECT   29   24   26   32                                                  
CONECT   30   22   23   37                                                  
CONECT   31   21   33   35                                                  
CONECT   32   25   29   35                                                  
CONECT   33   24   31   40                                                  
CONECT   34   19   38   41                                                  
CONECT   35   31   32   39                                                  
CONECT   36   25                                                            
CONECT   37   30                                                            
CONECT   38   34                                                            
CONECT   39   35                                                            
CONECT   40    5   33                                                       
CONECT   41   26   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0039138
HETATM    1  C1  UNL     1     -13.128   1.888   0.493  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.703   1.309   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.929  -0.116  -0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.769  -0.927  -0.532  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.662  -1.191   0.382  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.830  -0.096   0.915  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.171   0.750  -0.140  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.249   0.026  -1.052  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.112  -0.609  -0.309  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.187  -1.320  -1.297  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.020  -1.978  -0.599  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.178  -0.998   0.155  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.995  -1.576   0.860  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.017  -2.253  -0.037  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.441  -1.364  -1.106  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.284  -0.227  -0.512  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.614   0.734  -1.267  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.623  -0.154   0.826  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.328   0.944   1.380  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.677   1.018   0.793  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.178   0.085  -0.086  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.451   0.173  -0.603  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.903  -0.808  -1.494  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.062  -1.864  -1.853  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.271   1.204  -0.253  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.591   1.317  -0.832  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.685   0.471  -0.386  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.722  -0.449   0.531  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.581  -0.863   1.379  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.036  -1.173   0.771  1.00  0.00           C  
HETATM   31  C28 UNL     1      10.080  -0.665  -0.139  1.00  0.00           C  
HETATM   32  O4  UNL     1      10.177  -1.127  -1.317  1.00  0.00           O  
HETATM   33  C29 UNL     1      11.013   0.365   0.285  1.00  0.00           C  
HETATM   34  C30 UNL     1      11.969   0.866  -0.473  1.00  0.00           C  
HETATM   35  C31 UNL     1      12.194   0.414  -1.874  1.00  0.00           C  
HETATM   36  C32 UNL     1      12.882   1.923   0.046  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.809   2.170   0.635  1.00  0.00           C  
HETATM   38  O5  UNL     1       5.679   3.177   0.947  1.00  0.00           O  
HETATM   39  C34 UNL     1       3.528   2.071   1.147  1.00  0.00           C  
HETATM   40  C35 UNL     1       3.054   3.068   2.078  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.909   3.005   2.560  1.00  0.00           O  
HETATM   42  H1  UNL     1     -12.999   2.778   1.129  1.00  0.00           H  
HETATM   43  H2  UNL     1     -13.509   2.195  -0.484  1.00  0.00           H  
HETATM   44  H3  UNL     1     -13.721   1.081   0.946  1.00  0.00           H  
HETATM   45  H4  UNL     1     -11.189   1.422   1.179  1.00  0.00           H  
HETATM   46  H5  UNL     1     -11.282   1.925  -0.582  1.00  0.00           H  
HETATM   47  H6  UNL     1     -12.642  -0.124  -1.029  1.00  0.00           H  
HETATM   48  H7  UNL     1     -12.525  -0.600   0.692  1.00  0.00           H  
HETATM   49  H8  UNL     1     -11.187  -1.948  -0.848  1.00  0.00           H  
HETATM   50  H9  UNL     1     -10.382  -0.448  -1.514  1.00  0.00           H  
HETATM   51  H10 UNL     1      -9.009  -2.038  -0.032  1.00  0.00           H  
HETATM   52  H11 UNL     1     -10.099  -1.716   1.304  1.00  0.00           H  
HETATM   53  H12 UNL     1      -9.331   0.503   1.670  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.004  -0.615   1.531  1.00  0.00           H  
HETATM   55  H14 UNL     1      -7.537   1.504   0.419  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.916   1.351  -0.685  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.821   0.761  -1.756  1.00  0.00           H  
HETATM   58  H17 UNL     1      -7.745  -0.752  -1.668  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.584   0.143   0.277  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.517  -1.368   0.417  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.791  -2.155  -1.757  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.887  -0.648  -2.113  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.389  -2.407  -1.425  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.415  -2.792   0.005  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.815  -0.529   0.957  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.846  -0.172  -0.489  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.272  -2.308   1.651  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.493  -0.753   1.395  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.378  -3.220  -0.442  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.137  -2.544   0.613  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.213  -1.041  -1.838  1.00  0.00           H  
HETATM   72  H31 UNL     1       0.342  -1.991  -1.625  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.305   0.789   2.470  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.722   1.842   1.080  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.589  -0.786  -0.391  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.823  -2.434  -0.936  1.00  0.00           H  
HETATM   77  H36 UNL     1       4.584  -2.542  -2.552  1.00  0.00           H  
HETATM   78  H37 UNL     1       3.116  -1.492  -2.293  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.507   1.248  -1.980  1.00  0.00           H  
HETATM   80  H39 UNL     1       6.925   2.408  -0.703  1.00  0.00           H  
HETATM   81  H40 UNL     1       8.650   0.658  -0.938  1.00  0.00           H  
HETATM   82  H41 UNL     1       5.961  -1.666   0.897  1.00  0.00           H  
HETATM   83  H42 UNL     1       6.974  -1.383   2.299  1.00  0.00           H  
HETATM   84  H43 UNL     1       6.002  -0.024   1.787  1.00  0.00           H  
HETATM   85  H44 UNL     1       8.874  -2.252   0.510  1.00  0.00           H  
HETATM   86  H45 UNL     1       9.343  -1.121   1.819  1.00  0.00           H  
HETATM   87  H46 UNL     1      10.916   0.747   1.294  1.00  0.00           H  
HETATM   88  H47 UNL     1      11.266   0.569  -2.493  1.00  0.00           H  
HETATM   89  H48 UNL     1      13.011   0.968  -2.360  1.00  0.00           H  
HETATM   90  H49 UNL     1      12.401  -0.677  -1.829  1.00  0.00           H  
HETATM   91  H50 UNL     1      13.898   1.528   0.240  1.00  0.00           H  
HETATM   92  H51 UNL     1      12.986   2.728  -0.717  1.00  0.00           H  
HETATM   93  H52 UNL     1      12.392   2.375   0.917  1.00  0.00           H  
HETATM   94  H53 UNL     1       5.458   3.920   1.568  1.00  0.00           H  
HETATM   95  H54 UNL     1       3.684   3.885   2.372  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   73   74
CONECT   20   21   21   39
CONECT   21   22   75
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   76   77   78
CONECT   25   26   37
CONECT   26   27   79   80
CONECT   27   28   28   81
CONECT   28   29   30
CONECT   29   82   83   84
CONECT   30   31   85   86
CONECT   31   32   32   33
CONECT   33   34   34   87
CONECT   34   35   36
CONECT   35   88   89   90
CONECT   36   91   92   93
CONECT   37   38   39   39
CONECT   38   94
CONECT   39   40
CONECT   40   41   41   95
END

HMDB0039138
     RDKit          3D
Hericenone C
 95 95  0  0  0  0  0  0  0  0999 V2000
  -13.1284    1.8880    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025    1.3090    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287   -0.1156   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7690   -0.9271   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6617   -1.1911    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297   -0.0956    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.7502   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.0265   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.6092   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.3199   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -1.9777   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.9984    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -1.5760    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.2526   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -1.3637   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -0.2272   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    0.7339   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -0.1539    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.9437    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    1.0181    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.0850   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.1728   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.8081   -1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -1.8642   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    1.2039   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    1.3166   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    0.4707   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.4489    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.8633    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361   -1.1732    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802   -0.6653   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -1.1272   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128    0.3648    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9686    0.8656   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1939    0.4143   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820    1.9226    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.1700    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    3.1772    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    2.0711    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    3.0677    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    3.0051    2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    2.7775    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5090    2.1951   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7212    1.0808    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1887    1.4221    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2822    1.9247   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6424   -0.1238   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5249   -0.5997    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874   -1.9485   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3820   -0.4476   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   -2.0381   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986   -1.7165    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3307    0.5034    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -0.6151    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    1.5041    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9164    1.3511   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209    0.7610   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7446   -0.7516   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    0.1429    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -1.3683    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -2.1552   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -0.6480   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.4073   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -2.7918    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.5292    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.1724   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.3076    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -0.7526    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.2204   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.5441    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.0408   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.9912   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.7893    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.8424    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.7855   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.4338   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.5423   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -1.4920   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    1.2476   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    2.4077   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    0.6577   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -1.6655    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -1.3827    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023   -0.0242    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.2521    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -1.1209    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    0.7474    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661    0.5688   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0114    0.9675   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006   -0.6766   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8975    1.5282    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    2.7279   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3920    2.3748    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.9204    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    3.8848    2.3720 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
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  9 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acid	HMDB
Hericenone C	MeSH

Chemical Formula

C₃₅H₅₄O₆

Average Molecular Weight

570.7997

Monoisotopic Molecular Weight

570.39203946

IUPAC Name

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

Traditional Name

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

CAS Registry Number

137592-03-1

SMILES

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

InChI Identifier

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+

InChI Key

OGYBKWUOLWCQDS-VFCFBJKWSA-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: HMDB0039138)
Cell membrane (HMDB: HMDB0039138)

Cellular substructure

Extracellular (HMDB: HMDB0039138)
Membrane (HMDB: HMDB0039138)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039138)

Source

Endogenous

Endogenous (HMDB: HMDB0039138)

Plant

Plant (HMDB: HMDB0039138)

Animal

Animal (HMDB: HMDB0039138)

Exogenous

Food

Food (HMDB: HMDB0039138)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039138)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039138)

Cellular process

Cell signaling (HMDB: HMDB0039138)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039138)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039138)

Nutrient

Nutrient (HMDB: HMDB0039138)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039138)

Emulsifier (HMDB: HMDB0039138)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	38 - 40 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.0e-08 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	0.00018 g/L	ALOGPS
logP	7.92	ALOGPS
logP	10.6	ChemAxon
logS	-6.5	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	24	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	69.88 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]+	239.678	30932474
DeepCCS	[M-H]-	237.283	30932474
DeepCCS	[M-2H]-	270.166	30932474
DeepCCS	[M+Na]+	245.989	30932474
AllCCS	[M+H]+	240.6	32859911
AllCCS	[M+H-H2O]+	239.7	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.7	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	231.5	32859911
AllCCS	[M+HCOO]-	236.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericenone C	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	5290.1	Standard polar	33892256
Hericenone C	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	3945.6	Standard non polar	33892256
Hericenone C	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O	4264.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericenone C,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CC(=O)C=C(C)C)C(O[Si](C)(C)C)=C1C=O	4203.9	Semi standard non polar	33892256
Hericenone C,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O)=C1C=O	4340.6	Semi standard non polar	33892256
Hericenone C,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4333.0	Semi standard non polar	33892256
Hericenone C,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=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	3913.5	Standard non polar	33892256
Hericenone C,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4435.2	Semi standard non polar	33892256
Hericenone C,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4602.7	Semi standard non polar	33892256
Hericenone C,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4811.0	Semi standard non polar	33892256
Hericenone C,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4209.5	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu9-9533310000-2e85c83fc57edd1f9d22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone C GC-MS (1 TMS) - 70eV, Positive	splash10-0569-9332013000-c059309544b90d6cd0ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone C GC-MS ("Hericenone C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone C GC-MS (TBDMS_1_2) - 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 - Hericenone C 10V, Positive-QTOF	splash10-0g4r-0143190000-c7bec1aaeae9d96d4a0f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 20V, Positive-QTOF	splash10-015i-3392210000-25c93b2e0a60cada802c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 40V, Positive-QTOF	splash10-00ls-5590210000-1ad0f0f90dbdb438b874	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 10V, Negative-QTOF	splash10-014r-1071090000-9647d9e5807503a0cc07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 20V, Negative-QTOF	splash10-0a4r-3092030000-afc65da70b63c2af26db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 40V, Negative-QTOF	splash10-0a4u-7092010000-e2751069d8de113f30dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 10V, Negative-QTOF	splash10-014i-0058090000-fdd08bc23082d9345977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 20V, Negative-QTOF	splash10-014i-0091010000-d1924e175635579ab627	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 40V, Negative-QTOF	splash10-01bi-1291210000-ff221d1bab8b259dca92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 10V, Positive-QTOF	splash10-01b9-1165190000-f5778e9795096ffa7408	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 20V, Positive-QTOF	splash10-017i-2592000000-528cea299986d69be1ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone C 40V, Positive-QTOF	splash10-014i-3194000000-62767b6d3794a8129ab8	2021-09-24	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

FDB018658

KNApSAcK ID

Not Available

Chemspider ID

30777327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15658905

PDB ID

Not Available

ChEBI ID

172745

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874591

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 C (HMDB0039138)

MOL for HMDB0039138 (Hericenone C)

3D MOL for HMDB0039138 (Hericenone C)

3D SDF for HMDB0039138 (Hericenone C)

3D-SDF for HMDB0039138 (Hericenone C)

PDB for HMDB0039138 (Hericenone C)

3D PDB for HMDB0039138 (Hericenone C)

SMILES for HMDB0039138 (Hericenone C)

INCHI for HMDB0039138 (Hericenone C)

Structure for HMDB0039138 (Hericenone C)

3D Structure for HMDB0039138 (Hericenone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra