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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:50 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039593

Secondary Accession Numbers

HMDB39593

Metabolite Identification

Common Name

Hericenone F

Description

Hericenone F belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Hericenone F has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make hericenone F a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Hericenone F.

Structure

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

  Mrv0541 05061311152D          

 41 42  0  0  0  0            999 V2000
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006  -11.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060  -12.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -11.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578  -11.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151  -10.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    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
   12.6881  -11.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    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
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632  -11.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    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 23  2  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  2  0  0  0  0
 33 19  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 29  2  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 26  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END

HMDB0039593
     RDKit          3D
Hericenone F
 95 96  0  0  0  0  0  0  0  0999 V2000
  -11.6303   -2.6265   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8764   -1.7621    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496   -1.5397    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717   -0.7462    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257   -1.2643   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6773   -0.5649   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344    0.9082   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    1.7707    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    2.0717    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    1.1115    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.7864   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.1872   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.2547    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.7873    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.4896    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.8761    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.6064    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.2502   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    2.3346   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.2166   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.3678    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.0514    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    2.1735    2.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    2.6532    3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.5759    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.4293   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    1.7558   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.6490   -2.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.5757   -3.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.9388   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.1267   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975    1.0700   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683   -0.9963   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443   -1.9617   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -3.1713   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7628   -1.6845   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053   -2.6386   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   -4.0352   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8402   -2.2401    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.3103    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.0263    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6478   -2.0185   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5517   -3.3112   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7371   -3.2380   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7165   -2.2127    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3031   -0.7551    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4228   -2.5595    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1794   -1.0267    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0340    0.2881    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861   -0.5871    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999   -2.3414   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6690   -1.2567   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -0.7459   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -1.0448   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411    1.0328   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    1.3039   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    2.8122   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2816    1.4751    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    2.9707   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    2.6238    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.6452    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    0.2218    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.4471   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.7576   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.1774   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.3741   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2174    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.2585   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.6857   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.7962    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.2279    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.5984    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.3324   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.2969   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.8270    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    3.6215    4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.9371    4.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.9063    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    2.4428   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    0.9526   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.1551   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    0.9677   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -1.5289   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8766   -0.5348   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2227   -0.6991   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165   -4.5285   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -4.1682    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8489   -4.6750    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736   -2.9695   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711   -1.1926   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608   -2.4232    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.8775    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.8287    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.6591    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    0.6564    2.1496 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  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 31 40  1  0
 40 41  1  0
 27 20  1  0
 41 25  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
  4 50  1  0
  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
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  9 60  1  0
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 11 63  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
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 21 75  1  0
 24 76  1  0
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 24 78  1  0
 28 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
M  END

  Mrv0541 05061311152D          

 41 42  0  0  0  0            999 V2000
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006  -11.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060  -12.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -11.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6881  -11.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632  -11.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    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 23  2  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  1  0  0  0  0
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 32 23  1  0  0  0  0
 32 30  2  0  0  0  0
 33 19  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 29  2  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 26  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039593

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3

> <INCHI_KEY>
ACYSSVIUKOTZQD-UHFFFAOYSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.7997

> <EXACT_MASS>
570.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
70.00390927721753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
9.779821514666668

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.154739350596735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1924343453289765

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
167.13300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039593
     RDKit          3D
Hericenone F
 95 96  0  0  0  0  0  0  0  0999 V2000
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 41 95  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     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.201 -21.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.158 -23.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.198 -21.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.695 -20.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.188 -19.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.684 -21.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.178 -20.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.651 -22.379   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671 -16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   35                                                            
CONECT    5   39                                                            
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   33                                                       
CONECT   20   21   30                                                       
CONECT   21   20   35                                                       
CONECT   22   27   29                                                       
CONECT   23   28   32                                                       
CONECT   24   29   35                                                       
CONECT   25   31   36                                                       
CONECT   26   28   40                                                       
CONECT   27    2    3   22                                                  
CONECT   28   23   26   31                                                  
CONECT   29   22   24   37                                                  
CONECT   30   20   32   34                                                  
CONECT   31   25   28   34                                                  
CONECT   32   23   30   39                                                  
CONECT   33   19   38   40                                                  
CONECT   34   30   31   41                                                  
CONECT   35    4   21   24   41                                             
CONECT   36   25                                                            
CONECT   37   29                                                            
CONECT   38   33                                                            
CONECT   39    5   32                                                       
CONECT   40   26   33                                                       
CONECT   41   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0039593
HETATM    1  C1  UNL     1     -11.630  -2.626  -0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.876  -1.762   0.485  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.750  -1.540   1.407  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.572  -0.746   0.932  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.926  -1.264  -0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.677  -0.565  -0.799  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.834   0.908  -1.013  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.626   1.771   0.181  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.260   2.072   0.640  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.163   1.112   0.750  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.618   0.786  -0.622  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.492  -0.187  -0.638  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.338   0.255   0.236  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.197  -0.787   0.074  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.096  -0.490   0.989  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.494   0.876   0.728  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.625   1.606   1.728  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.864   1.250  -0.470  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.527   2.335  -1.034  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.953   2.217  -0.431  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.205   2.368   0.867  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.452   2.051   1.436  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.769   2.173   2.744  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.905   2.653   3.722  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.384   1.576   0.522  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.138   1.429  -0.816  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.893   1.756  -1.349  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.643   1.649  -2.755  1.00  0.00           C  
HETATM   29  O4  UNL     1       3.165   0.576  -3.202  1.00  0.00           O  
HETATM   30  O5  UNL     1       6.168   0.939  -1.612  1.00  0.00           O  
HETATM   31  C26 UNL     1       7.167   0.127  -1.058  1.00  0.00           C  
HETATM   32  C27 UNL     1       8.398   1.070  -1.028  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.468  -0.996  -2.010  1.00  0.00           C  
HETATM   34  C29 UNL     1       8.444  -1.962  -1.454  1.00  0.00           C  
HETATM   35  O6  UNL     1       8.055  -3.171  -1.419  1.00  0.00           O  
HETATM   36  C30 UNL     1       9.763  -1.685  -0.943  1.00  0.00           C  
HETATM   37  C31 UNL     1      10.505  -2.639  -0.417  1.00  0.00           C  
HETATM   38  C32 UNL     1      10.062  -4.035  -0.314  1.00  0.00           C  
HETATM   39  C33 UNL     1      11.840  -2.240   0.155  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.859  -0.310   0.315  1.00  0.00           C  
HETATM   41  C35 UNL     1       6.646   1.026   1.110  1.00  0.00           C  
HETATM   42  H1  UNL     1     -11.648  -2.019  -1.629  1.00  0.00           H  
HETATM   43  H2  UNL     1     -12.552  -3.311  -0.874  1.00  0.00           H  
HETATM   44  H3  UNL     1     -10.737  -3.238  -0.670  1.00  0.00           H  
HETATM   45  H4  UNL     1     -12.717  -2.213   1.068  1.00  0.00           H  
HETATM   46  H5  UNL     1     -12.303  -0.755   0.159  1.00  0.00           H  
HETATM   47  H6  UNL     1     -10.423  -2.560   1.776  1.00  0.00           H  
HETATM   48  H7  UNL     1     -11.179  -1.027   2.329  1.00  0.00           H  
HETATM   49  H8  UNL     1     -10.034   0.288   0.684  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.886  -0.587   1.803  1.00  0.00           H  
HETATM   51  H10 UNL     1      -8.600  -2.341  -0.137  1.00  0.00           H  
HETATM   52  H11 UNL     1      -9.669  -1.257  -1.121  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.879  -0.746  -0.043  1.00  0.00           H  
HETATM   54  H13 UNL     1      -7.386  -1.045  -1.754  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.941   1.033  -1.367  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.302   1.304  -1.891  1.00  0.00           H  
HETATM   57  H16 UNL     1      -8.071   2.812  -0.099  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.282   1.475   1.063  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.916   2.971  -0.010  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.364   2.624   1.649  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.287   1.645   1.268  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.324   0.222   1.356  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.340   0.447  -1.361  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.204   1.758  -1.087  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.832  -1.177  -0.238  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.090  -0.374  -1.644  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.608   0.217   1.313  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.946   1.258  -0.022  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.853  -0.686  -0.993  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.605  -1.796   0.175  1.00  0.00           H  
HETATM   71  H30 UNL     1       0.740  -1.228   0.820  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.346  -0.598   2.075  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.550   2.332  -2.103  1.00  0.00           H  
HETATM   74  H33 UNL     1       1.138   3.297  -0.603  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.487   2.827   1.501  1.00  0.00           H  
HETATM   76  H35 UNL     1       4.300   3.621   4.176  1.00  0.00           H  
HETATM   77  H36 UNL     1       3.756   1.937   4.574  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.891   2.906   3.376  1.00  0.00           H  
HETATM   79  H38 UNL     1       3.848   2.443  -3.429  1.00  0.00           H  
HETATM   80  H39 UNL     1       8.967   0.953  -1.935  1.00  0.00           H  
HETATM   81  H40 UNL     1       8.030   2.155  -1.022  1.00  0.00           H  
HETATM   82  H41 UNL     1       8.973   0.968  -0.119  1.00  0.00           H  
HETATM   83  H42 UNL     1       6.538  -1.529  -2.240  1.00  0.00           H  
HETATM   84  H43 UNL     1       7.877  -0.535  -2.955  1.00  0.00           H  
HETATM   85  H44 UNL     1      10.223  -0.699  -0.977  1.00  0.00           H  
HETATM   86  H45 UNL     1       9.916  -4.528  -1.311  1.00  0.00           H  
HETATM   87  H46 UNL     1       9.157  -4.168   0.312  1.00  0.00           H  
HETATM   88  H47 UNL     1      10.849  -4.675   0.202  1.00  0.00           H  
HETATM   89  H48 UNL     1      12.574  -2.969  -0.223  1.00  0.00           H  
HETATM   90  H49 UNL     1      12.071  -1.193  -0.067  1.00  0.00           H  
HETATM   91  H50 UNL     1      11.761  -2.423   1.270  1.00  0.00           H  
HETATM   92  H51 UNL     1       7.570  -0.877   0.871  1.00  0.00           H  
HETATM   93  H52 UNL     1       5.855  -0.829   0.307  1.00  0.00           H  
HETATM   94  H53 UNL     1       7.500   1.659   1.095  1.00  0.00           H  
HETATM   95  H54 UNL     1       6.418   0.656   2.150  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   27
CONECT   21   22   75
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   76   77   78
CONECT   25   26   41
CONECT   26   27   27   30
CONECT   27   28
CONECT   28   29   29   79
CONECT   30   31
CONECT   31   32   33   40
CONECT   32   80   81   82
CONECT   33   34   83   84
CONECT   34   35   35   36
CONECT   36   37   37   85
CONECT   37   38   39
CONECT   38   86   87   88
CONECT   39   89   90   91
CONECT   40   41   92   93
CONECT   41   94   95
END

HMDB0039593
     RDKit          3D
Hericenone F
 95 96  0  0  0  0  0  0  0  0999 V2000
  -11.6303   -2.6265   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8764   -1.7621    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496   -1.5397    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717   -0.7462    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257   -1.2643   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6773   -0.5649   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344    0.9082   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    1.7707    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    2.0717    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    1.1115    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.7864   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.1872   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.2547    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.7873    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.4896    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.8761    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.6064    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.2502   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    2.3346   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.2166   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.3678    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.0514    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    2.1735    2.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    2.6532    3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.5759    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.4293   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    1.7558   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.6490   -2.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.5757   -3.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.9388   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.1267   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975    1.0700   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683   -0.9963   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443   -1.9617   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -3.1713   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7628   -1.6845   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053   -2.6386   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   -4.0352   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8402   -2.2401    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.3103    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.0263    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6478   -2.0185   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5517   -3.3112   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7371   -3.2380   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7165   -2.2127    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3397    0.4471   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.7576   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6084    0.2174    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.2585   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.6857   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.7962    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.2279    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.5984    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.3324   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.2969   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.8270    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    3.6215    4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.9371    4.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.9063    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    2.4428   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    0.9526   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.1551   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    0.9677   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -1.5289   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8766   -0.5348   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2227   -0.6991   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165   -4.5285   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -4.1682    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8489   -4.6750    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736   -2.9695   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711   -1.1926   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608   -2.4232    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.8775    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.8287    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4179    0.6564    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoic acid	HMDB

Chemical Formula

C₃₅H₅₄O₆

Average Molecular Weight

570.7997

Monoisotopic Molecular Weight

570.39203946

IUPAC Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate

Traditional Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate

CAS Registry Number

141996-36-3

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

InChI Identifier

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3

InChI Key

ACYSSVIUKOTZQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
Alkyl aryl ether
Aryl-aldehyde
Fatty acid ester
Fatty acyl
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039593)
Cell membrane (HMDB: HMDB0039593)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039593)

Source

Exogenous

Exogenous (HMDB: HMDB0039593)

Food

Food (HMDB: HMDB0039593)

Plant (HMDB: HMDB0039593)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039593)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.2e-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	4.5e-05 g/L	ALOGPS
logP	8	ALOGPS
logP	9.78	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.15	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	167.13 m³·mol⁻¹	ChemAxon
Polarizability	70 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.905	31661259
DarkChem	[M-H]-	241.93	31661259
DeepCCS	[M+H]+	237.88	30932474
DeepCCS	[M-H]-	235.522	30932474
DeepCCS	[M-2H]-	268.693	30932474
DeepCCS	[M+Na]+	245.174	30932474
AllCCS	[M+H]+	238.3	32859911
AllCCS	[M+H-H2O]+	237.4	32859911
AllCCS	[M+NH4]+	239.1	32859911
AllCCS	[M+Na]+	239.4	32859911
AllCCS	[M-H]-	224.5	32859911
AllCCS	[M+Na-2H]-	229.1	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericenone F	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	5077.4	Standard polar	33892256
Hericenone F	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	3842.4	Standard non polar	33892256
Hericenone F	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	4136.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericenone F,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C)OC2=C1C=O	4071.6	Semi standard non polar	33892256
Hericenone F,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C)OC2=C1C=O	3907.9	Standard non polar	33892256
Hericenone F,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)OC2=C1C=O	4296.9	Semi standard non polar	33892256
Hericenone F,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)OC2=C1C=O	4047.3	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9432110000-d5eb1ab99b89acb488fb	2017-09-01	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 F 10V, Positive-QTOF	splash10-00yr-3144490000-025fd0b96d11e9cdae26	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 20V, Positive-QTOF	splash10-001i-8693410000-9e1abcc1c3c04b55291d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 40V, Positive-QTOF	splash10-00lr-9550000000-3a634c4b5d48db574351	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 10V, Negative-QTOF	splash10-014r-2071190000-a01f363597c4ec46bfd3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 20V, Negative-QTOF	splash10-0a4r-3092120000-497e6966eec1a715fdd5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 40V, Negative-QTOF	splash10-052r-4193010000-7330044390599ff07c36	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 10V, Positive-QTOF	splash10-00xr-0025190000-60b2888b1b73db5148a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 20V, Positive-QTOF	splash10-014i-0093000000-9e987e49a5bb243ac4e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 40V, Positive-QTOF	splash10-014i-1097000000-096cb188e618b7d3eb5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 10V, Negative-QTOF	splash10-014i-0015090000-ff052f4f26a08cc59cf4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 20V, Negative-QTOF	splash10-00xr-0093010000-ccafd75855af43bea170	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone F 40V, Negative-QTOF	splash10-05tr-2091000000-a04c7214dedd58caa1fa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019219

KNApSAcK ID

C00023978

Chemspider ID

9932452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11757751

PDB ID

Not Available

ChEBI ID

176109

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hericenone F (HMDB0039593)

MOL for HMDB0039593 (Hericenone F)

3D MOL for HMDB0039593 (Hericenone F)

3D SDF for HMDB0039593 (Hericenone F)

3D-SDF for HMDB0039593 (Hericenone F)

PDB for HMDB0039593 (Hericenone F)

3D PDB for HMDB0039593 (Hericenone F)

SMILES for HMDB0039593 (Hericenone F)

INCHI for HMDB0039593 (Hericenone F)

Structure for HMDB0039593 (Hericenone F)

3D Structure for HMDB0039593 (Hericenone F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra