Hmdb loader

Showing metabocard for Hericenone E (HMDB0039140)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:30:26 UTC
Update Date2022-03-07 02:56:05 UTC
HMDB IDHMDB0039140
Secondary Accession Numbers
  • HMDB39140
Metabolite Identification
Common NameHericenone E
DescriptionHericenone E belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Hericenone E.
Structure
Data?1563863320
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039140 (Hericenone E)


  Mrv0541 05061310522D          

 43 43  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  2  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  2  0  0  0  0
 39 32  2  0  0  0  0
 40 36  2  0  0  0  0
 41 37  1  0  0  0  0
 42  5  1  0  0  0  0
 42 35  1  0  0  0  0
 43 28  1  0  0  0  0
 43 36  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039140 (Hericenone E)

HMDB0039140
     RDKit          3D
Hericenone E
 97 97  0  0  0  0  0  0  0  0999 V2000
    9.3342    2.6143   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813    2.7096   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    1.5275   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3790    0.8090   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613    0.1282   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979    0.7980   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    0.5829   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.3503   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.4288   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.8558   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.8798    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -1.5611    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.7961    2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.4732    2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.3662    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.6253    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6527    3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -1.4044    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.9415    0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.7039    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -3.4617    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -2.9031    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.7713    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -1.2892   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555   -0.1545    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.4870    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.9226   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4545   -1.4588   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -0.3086   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4950   -0.5240   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885   -1.8847   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2884    0.6085   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5346    1.8702   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1745    3.9929    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    4.3213   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -3.0872   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -3.6870   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.5774   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -4.7678   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -5.4798   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    1.5570   -3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.0107   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    3.1948   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257    3.5931   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456    3.0538   -3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6599    1.8351   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    0.7863   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450    1.4867   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375    0.0199   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002   -0.7461   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.5007    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9011    1.5958    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -0.1738   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.0256    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.9784   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.8852    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -1.2140   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2446   -2.5712    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.9459    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -2.4860    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -1.4260    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.1082    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.1191    3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -1.4028    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.3885    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.0164    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2585    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.1204    3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2939   -4.5017    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5631   -1.2390    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.2551    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    0.7311    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1327   -2.2931   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -1.1028   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.6743   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -2.6775   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019   -2.0912   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0763   -1.8767   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1047    0.7800   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8020    0.3484    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600    1.8616    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    4.9942    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5436    3.2679    2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
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 21 22  1  0
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 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 42 97  1  0
M  END
Download

3D SDF for HMDB0039140 (Hericenone E)


  Mrv0541 05061310522D          

 43 43  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  2  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  2  0  0  0  0
 39 32  2  0  0  0  0
 40 36  2  0  0  0  0
 41 37  1  0  0  0  0
 42  5  1  0  0  0  0
 42 35  1  0  0  0  0
 43 28  1  0  0  0  0
 43 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039140

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+

> <INCHI_KEY>
SUAXEWQRYKSWIW-JWUQTBJASA-N

> <FORMULA>
C37H54O6

> <MOLECULAR_WEIGHT>
594.8211

> <EXACT_MASS>
594.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
70.71075418161072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
8.14

> <JCHEM_LOGP>
10.762318420333337

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89287980765651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017478

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
181.59210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039140 (Hericenone E)

HMDB0039140
     RDKit          3D
Hericenone E
 97 97  0  0  0  0  0  0  0  0999 V2000
    9.3342    2.6143   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813    2.7096   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    1.5275   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3790    0.8090   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613    0.1282   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979    0.7980   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    0.5829   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.3503   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.4288   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.8558   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.8798    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -1.5611    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.7961    2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.4732    2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.3662    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.6253    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6527    3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -1.4044    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.9415    0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.7039    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -3.4617    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -2.9031    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.7713    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -1.2892   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555   -0.1545    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.4870    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.9226   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4545   -1.4588   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -0.3086   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4950   -0.5240   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885   -1.8847   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2884    0.6085   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5346    1.8702   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2110    2.4805   -1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704    2.4023    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028    3.5243    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    3.9929    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    4.3213   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -3.0872   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -3.6870   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -3.5774   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -4.7678   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -5.4798   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    1.5570   -3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.0107   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    3.1948   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257    3.5931   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456    3.0538   -3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6599    1.8351   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    0.7863   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450    1.4867   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375    0.0199   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002   -0.7461   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.5007    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9011    1.5958    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -0.1738   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.0256    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.9784   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.8852    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -1.2140   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -2.6156   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -2.5712    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.9459    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -2.4860    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -1.4260    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.1082    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.1191    3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -1.4028    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.3885    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.0164    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2585    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.1204    3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.3051    3.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.3171    3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -4.5017    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -3.5473    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 42 97  1  0
M  END
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PDB for HMDB0039140 (Hericenone E)

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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   42                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   36                                                       
CONECT   22   23   30                                                       
CONECT   23   22   33                                                       
CONECT   24   29   32                                                       
CONECT   25   30   32                                                       
CONECT   26   31   35                                                       
CONECT   27   34   38                                                       
CONECT   28   31   43                                                       
CONECT   29    2    3   24                                                  
CONECT   30    4   22   25                                                  
CONECT   31   26   28   34                                                  
CONECT   32   24   25   39                                                  
CONECT   33   23   35   37                                                  
CONECT   34   27   31   37                                                  
CONECT   35   26   33   42                                                  
CONECT   36   21   40   43                                                  
CONECT   37   33   34   41                                                  
CONECT   38   27                                                            
CONECT   39   32                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42    5   35                                                       
CONECT   43   28   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END
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3D PDB for HMDB0039140 (Hericenone E)

COMPND    HMDB0039140
HETATM    1  C1  UNL     1       9.334   2.614  -2.963  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.781   2.710  -2.718  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.540   1.528  -2.307  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.379   0.809  -1.063  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.161   0.128  -0.675  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.898   0.798  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.725   0.583  -1.007  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.495   1.350  -0.661  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.424   0.429  -0.154  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.583  -0.856  -0.051  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.685  -1.880   0.410  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.356  -1.561   0.953  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.475  -0.796   2.245  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.148  -0.473   2.865  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.266   0.366   2.013  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.053   0.625   2.732  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.790  -0.653   3.031  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.154  -1.404   1.811  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.004  -0.942   0.644  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.696  -2.704   1.943  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.074  -3.462   0.839  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.186  -2.903   0.044  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.839  -1.771   0.465  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.920  -1.289  -0.284  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.555  -0.154   0.163  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.119   0.487   1.334  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.328  -1.923  -1.413  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.455  -1.459  -2.220  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.198  -0.309  -1.689  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.495  -0.524  -1.370  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.088  -1.885  -1.568  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.288   0.608  -0.841  1.00  0.00           C  
HETATM   33  C30 UNL     1      -8.535   1.870  -0.734  1.00  0.00           C  
HETATM   34  O4  UNL     1      -8.211   2.480  -1.775  1.00  0.00           O  
HETATM   35  C31 UNL     1      -8.170   2.402   0.557  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.503   3.524   0.721  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.174   3.993   2.085  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.076   4.321  -0.458  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.646  -3.087  -1.835  1.00  0.00           C  
HETATM   40  O5  UNL     1      -5.086  -3.687  -2.970  1.00  0.00           O  
HETATM   41  C36 UNL     1      -3.583  -3.577  -1.115  1.00  0.00           C  
HETATM   42  C37 UNL     1      -2.837  -4.768  -1.497  1.00  0.00           C  
HETATM   43  O6  UNL     1      -3.051  -5.480  -2.487  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.100   1.557  -3.225  1.00  0.00           H  
HETATM   45  H2  UNL     1       8.675   3.011  -2.197  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.067   3.195  -3.901  1.00  0.00           H  
HETATM   47  H4  UNL     1      11.026   3.593  -2.046  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.246   3.054  -3.709  1.00  0.00           H  
HETATM   49  H6  UNL     1      12.660   1.835  -2.421  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.464   0.786  -3.214  1.00  0.00           H  
HETATM   51  H8  UNL     1      11.745   1.487  -0.179  1.00  0.00           H  
HETATM   52  H9  UNL     1      12.237   0.020  -1.004  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.000  -0.746  -1.426  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.390  -0.501   0.265  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.901   1.596   0.332  1.00  0.00           H  
HETATM   56  H13 UNL     1       7.676  -0.174  -1.753  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.770   2.026   0.178  1.00  0.00           H  
HETATM   58  H15 UNL     1       6.157   1.978  -1.485  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.486   0.885   0.099  1.00  0.00           H  
HETATM   60  H17 UNL     1       6.599  -1.214  -0.382  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.497  -2.616  -0.449  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.245  -2.571   1.135  1.00  0.00           H  
HETATM   63  H20 UNL     1       2.717  -0.946   0.282  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.762  -2.486   1.130  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.063  -1.426   2.997  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.083   0.108   2.143  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.374   0.119   3.796  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.636  -1.403   3.209  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.742   1.388   1.935  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.090  -0.016   1.003  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.707   1.258   2.110  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.128   1.120   3.706  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.312  -1.305   3.757  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.761  -0.317   3.514  1.00  0.00           H  
HETATM   75  H32 UNL     1      -2.294  -4.502   1.151  1.00  0.00           H  
HETATM   76  H33 UNL     1      -1.160  -3.547   0.187  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.563  -1.239   1.364  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.155  -0.255   2.186  1.00  0.00           H  
HETATM   79  H36 UNL     1      -4.028   0.731   1.176  1.00  0.00           H  
HETATM   80  H37 UNL     1      -5.698   1.370   1.601  1.00  0.00           H  
HETATM   81  H38 UNL     1      -7.133  -2.293  -2.541  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.001  -1.103  -3.203  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.762   0.674  -1.562  1.00  0.00           H  
HETATM   84  H41 UNL     1      -8.489  -2.677  -1.068  1.00  0.00           H  
HETATM   85  H42 UNL     1      -9.302  -2.091  -2.627  1.00  0.00           H  
HETATM   86  H43 UNL     1     -10.076  -1.877  -1.020  1.00  0.00           H  
HETATM   87  H44 UNL     1     -10.105   0.780  -1.576  1.00  0.00           H  
HETATM   88  H45 UNL     1      -9.802   0.348   0.114  1.00  0.00           H  
HETATM   89  H46 UNL     1      -8.460   1.862   1.456  1.00  0.00           H  
HETATM   90  H47 UNL     1      -7.619   4.994   2.226  1.00  0.00           H  
HETATM   91  H48 UNL     1      -7.544   3.268   2.824  1.00  0.00           H  
HETATM   92  H49 UNL     1      -6.072   4.096   2.198  1.00  0.00           H  
HETATM   93  H50 UNL     1      -7.948   4.683  -1.045  1.00  0.00           H  
HETATM   94  H51 UNL     1      -6.377   3.736  -1.092  1.00  0.00           H  
HETATM   95  H52 UNL     1      -6.538   5.240  -0.115  1.00  0.00           H  
HETATM   96  H53 UNL     1      -4.769  -4.489  -3.434  1.00  0.00           H  
HETATM   97  H54 UNL     1      -1.997  -5.087  -0.860  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9   57   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   75   76
CONECT   22   23   23   41
CONECT   23   24   77
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   78   79   80
CONECT   27   28   39
CONECT   28   29   81   82
CONECT   29   30   30   83
CONECT   30   31   32
CONECT   31   84   85   86
CONECT   32   33   87   88
CONECT   33   34   34   35
CONECT   35   36   36   89
CONECT   36   37   38
CONECT   37   90   91   92
CONECT   38   93   94   95
CONECT   39   40   41   41
CONECT   40   96
CONECT   41   42
CONECT   42   43   43   97
END
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SMILES for HMDB0039140 (Hericenone E)

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O
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INCHI for HMDB0039140 (Hericenone E)

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(3',7'-Dimethyl-5'-oxo-2',6'-octadienyl)-2-formyl-3-hydroxy-5-methoxybenzyl-linoleateHMDB
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E,12E)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC37H54O6
Average Molecular Weight594.8211
Monoisotopic Molecular Weight594.39203946
IUPAC Name{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate
Traditional Name{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate
CAS Registry Number137592-05-3
SMILES
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O
InChI Identifier
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+
InChI KeySUAXEWQRYKSWIW-JWUQTBJASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Aromatic monoterpenoid
  • Benzyloxycarbonyl
  • Methoxyphenol
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Hydroxybenzaldehyde
  • Methoxybenzene
  • Benzaldehyde
  • Phenol ether
  • Benzoyl
  • Anisole
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aryl-aldehyde
  • Phenol
  • Fatty acid ester
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Enone
  • Vinylogous acid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Aldehyde
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.2e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP8.14ALOGPS
logP10.76ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity181.59 m³·mol⁻¹ChemAxon
Polarizability70.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+244.7230932474
DeepCCS[M-H]-242.32530932474
DeepCCS[M-2H]-275.20830932474
DeepCCS[M+Na]+250.63330932474
AllCCS[M+H]+247.832859911
AllCCS[M+H-H2O]+246.932859911
AllCCS[M+NH4]+248.632859911
AllCCS[M+Na]+248.932859911
AllCCS[M-H]-237.932859911
AllCCS[M+Na-2H]-242.832859911
AllCCS[M+HCOO]-248.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.81 minutes32390414
Predicted by Siyang on May 30, 202234.7029 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.58 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5086.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid852.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid384.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid422.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid781.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1576.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1356.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)107.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3256.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1115.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2628.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1125.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid824.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate438.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA800.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hericenone ECCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O5421.4Standard polar33892256
Hericenone ECCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O4138.6Standard non polar33892256
Hericenone ECCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O4418.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hericenone E,1TMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CC(=O)C=C(C)C)C(O[Si](C)(C)C)=C1C=O4410.2Semi standard non polar33892256
Hericenone E,1TMS,isomer #2CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O)=C1C=O4556.2Semi standard non polar33892256
Hericenone E,2TMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C=O4526.4Semi standard non polar33892256
Hericenone E,2TMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C=O4071.5Standard non polar33892256
Hericenone E,1TBDMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CC(=O)C=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O4630.6Semi standard non polar33892256
Hericenone E,1TBDMS,isomer #2CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O)=C1C=O4798.1Semi standard non polar33892256
Hericenone E,2TBDMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O4974.3Semi standard non polar33892256
Hericenone E,2TBDMS,isomer #1CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O4355.7Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018660
KNApSAcK IDC00023977
Chemspider ID30777326
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752559
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.