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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:50:32 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041179

Secondary Accession Numbers

HMDB41179

Metabolite Identification

Common Name

Hericene A

Description

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

Structure

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

  Mrv0541 05061312272D          

 40 40  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
   23.5775  -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
   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
   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
   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
   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
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 24 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 20  2  0  0  0  0
 29  4  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  1  0  0  0  0
 33 31  2  0  0  0  0
 34 22  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 26  2  0  0  0  0
 37 34  2  0  0  0  0
 38 35  1  0  0  0  0
 39  5  1  0  0  0  0
 39 33  1  0  0  0  0
 40 27  1  0  0  0  0
 40 34  1  0  0  0  0
M  END

HMDB0041179
     RDKit          3D
Hericene A
 96 96  0  0  0  0  0  0  0  0999 V2000
   13.9289    1.9748    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    1.0452    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340    0.8255    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    0.0147   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2925   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572    1.0477    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    1.2058    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    0.3758    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0653    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.2373   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.2332   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.4795   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.2450   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.4767    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.4267    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.9652    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -3.1804    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -1.1266   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.7677   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.1925   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.4778   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.7905   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -4.0831   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -5.2096   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.8471    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -2.1910    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -1.0356    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.7236    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6232   -1.4833    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4343    0.4628    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267    1.2928    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2698    2.4366    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2910    2.7018   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1113    3.9214    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7115    1.9404   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.5265    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.4047    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.2051   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    1.1261   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    2.0692    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631    2.4235    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2252    1.4191    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    2.8373    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8765    0.0942    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503    1.5345   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4252    1.9076    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    0.5172    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5868   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -0.8916   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -0.9535    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -0.7894   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    1.8069   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5879    1.3809    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    2.2972    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043    1.1436   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.4730    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -0.6595    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.0804    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.5420    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    1.8584   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    2.0931   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.6210   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -0.6086   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.0992   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.3438   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.8257   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -2.1200   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.1406   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.2179    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.2440    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.8723    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.2266   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4192   -5.3292   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4900    0.0419    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2901    1.0804    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180    0.7627   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3201    1.7976    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0219    3.0740    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8385    3.5066    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5975    4.3085   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9240    0.8656   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9106    1.8865   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566    2.3722   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    1.3623    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    1.3388   -0.3163 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
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 31 32  1  0
 32 33  2  3
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 33 35  1  0
 25 36  1  0
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 39 40  2  0
 38 20  1  0
  1 41  1  0
  1 42  1  0
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 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 39 96  1  0
M  END

  Mrv0541 05061312272D          

 40 40  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
   23.5775  -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
   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
   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
   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
   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
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 24 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 20  2  0  0  0  0
 29  4  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  1  0  0  0  0
 33 31  2  0  0  0  0
 34 22  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 26  2  0  0  0  0
 37 34  2  0  0  0  0
 38 35  1  0  0  0  0
 39  5  1  0  0  0  0
 39 33  1  0  0  0  0
 40 27  1  0  0  0  0
 40 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041179

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+

> <INCHI_KEY>
PLUINHYLFTYIKB-BYNJWEBRSA-N

> <FORMULA>
C35H56O5

> <MOLECULAR_WEIGHT>
556.8161

> <EXACT_MASS>
556.412774902

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78357419533734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
11.416496982666668

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85584935021905

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
169.53880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041179
     RDKit          3D
Hericene A
 96 96  0  0  0  0  0  0  0  0999 V2000
   13.9289    1.9748    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    1.0452    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340    0.8255    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    0.0147   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2925   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572    1.0477    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    1.2058    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    0.3758    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0653    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.2373   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.2332   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.4795   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.2450   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.4767    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.4267    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.9652    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4835   -0.7677   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.1925   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.4778   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.7905   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -4.0831   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -5.2096   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.8471    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -2.1910    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -1.0356    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.7236    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7773    0.5172    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5868   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -0.8916   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -0.9535    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -0.7894   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    1.8069   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5879    1.3809    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    2.2972    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043    1.1436   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.4730    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -0.6595    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.0804    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.5420    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    1.8584   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    2.0931   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.6210   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -0.6086   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7521    0.3438   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.8257   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -2.1200   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.1406   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.2179    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.2440    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.8723    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.2266   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.4823   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -3.2391   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473   -6.1090   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -5.3292   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 37 95  1  0
 39 96  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 -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      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.679 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676 -21.560   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      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
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   22                                                       
CONECT   19   20   21                                                       
CONECT   20   19   28                                                       
CONECT   21   19   29                                                       
CONECT   22   18   34                                                       
CONECT   23   24   29                                                       
CONECT   24   23   31                                                       
CONECT   25   30   33                                                       
CONECT   26   32   36                                                       
CONECT   27   30   40                                                       
CONECT   28    2    3   20                                                  
CONECT   29    4   21   23                                                  
CONECT   30   25   27   32                                                  
CONECT   31   24   33   35                                                  
CONECT   32   26   30   35                                                  
CONECT   33   25   31   39                                                  
CONECT   34   22   37   40                                                  
CONECT   35   31   32   38                                                  
CONECT   36   26                                                            
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39    5   33                                                       
CONECT   40   27   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0041179
HETATM    1  C1  UNL     1      13.929   1.975   1.091  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.305   1.045   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.834   0.826   0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.135   0.015  -0.629  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.658  -0.293  -0.288  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.057   1.048   0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.628   1.206   0.117  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.730   0.376   0.949  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.309   1.065   0.775  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.963   1.237  -0.629  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.719   0.233  -1.624  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.479  -0.479  -1.867  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.751  -1.245  -0.883  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.134  -0.477   0.238  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.341  -1.427   1.145  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.223  -1.965   0.258  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.022  -3.180   0.194  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.508  -1.127  -0.437  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.483  -0.768  -1.265  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.826  -1.193  -0.666  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.280  -2.478  -0.760  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.581  -2.791  -0.369  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.056  -4.083  -0.476  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.405  -5.210  -0.956  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.442  -1.847   0.125  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.852  -2.191   0.552  1.00  0.00           C  
HETATM   27  C24 UNL     1      -7.750  -1.036   0.460  1.00  0.00           C  
HETATM   28  C25 UNL     1      -8.553  -0.724   1.486  1.00  0.00           C  
HETATM   29  C26 UNL     1      -8.623  -1.483   2.776  1.00  0.00           C  
HETATM   30  C27 UNL     1      -9.434   0.463   1.436  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.327   1.293   0.198  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.270   2.437   0.374  1.00  0.00           C  
HETATM   33  C30 UNL     1     -11.291   2.702  -0.359  1.00  0.00           C  
HETATM   34  C31 UNL     1     -12.111   3.921   0.030  1.00  0.00           C  
HETATM   35  C32 UNL     1     -11.711   1.940  -1.556  1.00  0.00           C  
HETATM   36  C33 UNL     1      -4.978  -0.527   0.230  1.00  0.00           C  
HETATM   37  O4  UNL     1      -5.830   0.405   0.732  1.00  0.00           O  
HETATM   38  C34 UNL     1      -3.703  -0.205  -0.156  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.110   1.126  -0.023  1.00  0.00           C  
HETATM   40  O5  UNL     1      -3.774   2.069   0.456  1.00  0.00           O  
HETATM   41  H1  UNL     1      14.863   2.424   0.653  1.00  0.00           H  
HETATM   42  H2  UNL     1      14.225   1.419   1.975  1.00  0.00           H  
HETATM   43  H3  UNL     1      13.253   2.837   1.301  1.00  0.00           H  
HETATM   44  H4  UNL     1      13.877   0.094   0.009  1.00  0.00           H  
HETATM   45  H5  UNL     1      13.450   1.535  -0.935  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.425   1.908   0.383  1.00  0.00           H  
HETATM   47  H7  UNL     1      11.777   0.517   1.425  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.091   0.587  -1.613  1.00  0.00           H  
HETATM   49  H9  UNL     1      11.698  -0.892  -0.861  1.00  0.00           H  
HETATM   50  H10 UNL     1       9.704  -0.954   0.624  1.00  0.00           H  
HETATM   51  H11 UNL     1       9.219  -0.789  -1.146  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.472   1.807  -0.698  1.00  0.00           H  
HETATM   53  H13 UNL     1       9.588   1.381   1.002  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.431   2.297   0.421  1.00  0.00           H  
HETATM   55  H15 UNL     1       7.204   1.144  -0.962  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.864   0.473   2.053  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.601  -0.659   0.651  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.525   2.080   1.216  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.674   0.542   1.452  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.937   1.858  -0.577  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.588   2.093  -1.092  1.00  0.00           H  
HETATM   62  H22 UNL     1       5.059   0.621  -2.670  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.577  -0.609  -1.526  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.577  -1.099  -2.858  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.752   0.344  -2.333  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.918  -1.826  -1.425  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.357  -2.120  -0.464  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.269   0.141  -0.267  1.00  0.00           H  
HETATM   69  H29 UNL     1       2.717   0.218   0.750  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.009  -2.244   1.462  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.996  -0.872   1.996  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.459   0.227  -1.647  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.403  -1.482  -2.203  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.613  -3.239  -1.140  1.00  0.00           H  
HETATM   75  H35 UNL     1      -5.047  -6.109  -0.717  1.00  0.00           H  
HETATM   76  H36 UNL     1      -3.419  -5.329  -0.486  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.337  -5.227  -2.071  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.847  -2.634   1.558  1.00  0.00           H  
HETATM   79  H39 UNL     1      -7.174  -2.999  -0.150  1.00  0.00           H  
HETATM   80  H40 UNL     1      -7.798  -0.421  -0.430  1.00  0.00           H  
HETATM   81  H41 UNL     1      -8.839  -0.694   3.567  1.00  0.00           H  
HETATM   82  H42 UNL     1      -9.540  -2.117   2.746  1.00  0.00           H  
HETATM   83  H43 UNL     1      -7.722  -1.954   3.111  1.00  0.00           H  
HETATM   84  H44 UNL     1     -10.490   0.042   1.431  1.00  0.00           H  
HETATM   85  H45 UNL     1      -9.290   1.080   2.334  1.00  0.00           H  
HETATM   86  H46 UNL     1      -9.418   0.763  -0.748  1.00  0.00           H  
HETATM   87  H47 UNL     1      -8.320   1.798   0.146  1.00  0.00           H  
HETATM   88  H48 UNL     1     -10.022   3.074   1.260  1.00  0.00           H  
HETATM   89  H49 UNL     1     -12.839   3.507   0.792  1.00  0.00           H  
HETATM   90  H50 UNL     1     -12.598   4.309  -0.857  1.00  0.00           H  
HETATM   91  H51 UNL     1     -11.481   4.671   0.505  1.00  0.00           H  
HETATM   92  H52 UNL     1     -11.924   0.866  -1.275  1.00  0.00           H  
HETATM   93  H53 UNL     1     -10.911   1.887  -2.313  1.00  0.00           H  
HETATM   94  H54 UNL     1     -12.657   2.372  -1.980  1.00  0.00           H  
HETATM   95  H55 UNL     1      -5.702   1.362   0.869  1.00  0.00           H  
HETATM   96  H56 UNL     1      -2.124   1.339  -0.316  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   72   73
CONECT   20   21   21   38
CONECT   21   22   74
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   75   76   77
CONECT   25   26   36
CONECT   26   27   78   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   33   88
CONECT   33   34   35
CONECT   34   89   90   91
CONECT   35   92   93   94
CONECT   36   37   38   38
CONECT   37   95
CONECT   38   39
CONECT   39   40   40   96
END

HMDB0041179
     RDKit          3D
Hericene A
 96 96  0  0  0  0  0  0  0  0999 V2000
   13.9289    1.9748    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    1.0452    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340    0.8255    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    0.0147   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2925   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572    1.0477    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    1.2058    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    0.3758    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0653    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    1.2373   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.2332   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.4795   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.2450   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.4767    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.4267    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.9652    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -3.1804    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -1.1266   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.7677   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.1925   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.4778   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -2.7905   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -4.0831   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -5.2096   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.8471    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -2.1910    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -1.0356    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.7236    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6232   -1.4833    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4343    0.4628    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267    1.2928    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2698    2.4366    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2910    2.7018   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1113    3.9214    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7115    1.9404   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.5265    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.4047    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.2051   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    1.1261   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    2.0692    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631    2.4235    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2252    1.4191    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    2.8373    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8765    0.0942    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503    1.5345   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4252    1.9076    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    0.5172    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913    0.5868   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -0.8916   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -0.9535    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4030   -1.4823   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8385    3.5066    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5975    4.3085   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₅H₅₆O₅

Average Molecular Weight

556.8161

Monoisotopic Molecular Weight

556.412774902

IUPAC Name

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

Traditional Name

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

CAS Registry Number

157207-54-0

SMILES

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

InChI Identifier

InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+

InChI Key

PLUINHYLFTYIKB-BYNJWEBRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041179)

Source

Endogenous

Endogenous (HMDB: HMDB0041179)

Plant

Plant (HMDB: HMDB0041179)

Animal

Animal (HMDB: HMDB0041179)

Exogenous

Food

Food (HMDB: HMDB0041179)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0041179)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041179)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041179)

Lipid metabolism pathway (HMDB: HMDB0041179)

Cellular process

Cell signaling (HMDB: HMDB0041179)

Biochemical process

Lipid transport (HMDB: HMDB0041179)

Role

Biological role

Energy source (HMDB: HMDB0041179)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041179)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.3e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	9.02	ALOGPS
logP	11.42	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	169.54 m³·mol⁻¹	ChemAxon
Polarizability	69.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.826	31661259
DarkChem	[M-H]-	240.59	31661259
DeepCCS	[M+H]+	236.619	30932474
DeepCCS	[M-H]-	234.261	30932474
DeepCCS	[M-2H]-	267.145	30932474
DeepCCS	[M+Na]+	242.712	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	238.8	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.8	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	228.2	32859911
AllCCS	[M+HCOO]-	233.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericene A	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	4693.4	Standard polar	33892256
Hericene A	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	3838.9	Standard non polar	33892256
Hericene A	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O	4204.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericene A,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O	4084.2	Semi standard non polar	33892256
Hericene A,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O	4315.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-9744620000-031617396b77cd116b10	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene A GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-9344044000-9efd53e51b233051e250	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene A GC-MS ("Hericene A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hericene A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 10V, Positive-QTOF	splash10-0pbi-0243190000-26356a0ffeb932ac6b03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 20V, Positive-QTOF	splash10-0fe0-4943310000-de190238fe6c50f49885	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 40V, Positive-QTOF	splash10-0ldj-9631400000-f1be858a95b982369147	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 10V, Negative-QTOF	splash10-0a4r-0061090000-f1f20e77079eb808e6f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 20V, Negative-QTOF	splash10-0a4r-0091030000-eab884415f42e5c1f1eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 40V, Negative-QTOF	splash10-052u-2092000000-f4900b094015e45ac299	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 10V, Negative-QTOF	splash10-0a4i-0091060000-4140b0f871736c23eabd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 20V, Negative-QTOF	splash10-0a4i-0291010000-abc92746f5a9f3b4602d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 40V, Negative-QTOF	splash10-0ab9-0190100000-4b4cb073a1019c313f97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 10V, Positive-QTOF	splash10-0pb9-3436190000-61c61508e76bcf827a96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 20V, Positive-QTOF	splash10-0fc0-5924000000-f0573f8758191736448d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericene A 40V, Positive-QTOF	splash10-000x-4921000000-d4a28f4c9ede0af219be	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021075

KNApSAcK ID

C00023972

Chemspider ID

28289227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50925563

PDB ID

Not Available

ChEBI ID

172742

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hericene A (HMDB0041179)

MOL for HMDB0041179 (Hericene A)

3D MOL for HMDB0041179 (Hericene A)

3D SDF for HMDB0041179 (Hericene A)

3D-SDF for HMDB0041179 (Hericene A)

PDB for HMDB0041179 (Hericene A)

3D PDB for HMDB0041179 (Hericene A)

SMILES for HMDB0041179 (Hericene A)

INCHI for HMDB0041179 (Hericene A)

Structure for HMDB0041179 (Hericene A)

3D Structure for HMDB0041179 (Hericene A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra