MiMeDB: Showing metabocard for 2-decaprenylphenol (MMDBc0016819)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:21:51 UTC

Update Date

2022-08-31 06:41:34 UTC

Metabolite ID

MMDBc0016819

Metabolite Identification

Common Name

2-decaprenylphenol

Description

2-decaprenylphenol belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. Based on a literature review very few articles have been published on 2-decaprenylphenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109212D          

 66 66  0  0  0  0            999 V2000
   11.4315   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   22.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 22  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 44 43  1  0  0  0  0
 45  1  1  0  0  0  0
 45  2  1  0  0  0  0
 45 23  2  0  0  0  0
 46  3  1  0  0  0  0
 46 24  1  0  0  0  0
 46 25  2  0  0  0  0
 47  4  1  0  0  0  0
 47 26  1  0  0  0  0
 47 27  2  0  0  0  0
 48  5  1  0  0  0  0
 48 28  1  0  0  0  0
 48 29  2  0  0  0  0
 49  6  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  2  0  0  0  0
 50  7  1  0  0  0  0
 50 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51  8  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52  9  1  0  0  0  0
 52 36  1  0  0  0  0
 52 37  2  0  0  0  0
 53 10  1  0  0  0  0
 53 38  1  0  0  0  0
 53 39  2  0  0  0  0
 54 11  1  0  0  0  0
 54 40  1  0  0  0  0
 54 43  2  0  0  0  0
 55 41  2  0  0  0  0
 55 44  1  0  0  0  0
 56 42  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 25  1  0  0  0  0
 59 27  1  0  0  0  0
 60 29  1  0  0  0  0
 61 31  1  0  0  0  0
 62 33  1  0  0  0  0
 63 35  1  0  0  0  0
 64 37  1  0  0  0  0
 65 39  1  0  0  0  0
 66 43  1  0  0  0  0
M  END


  Mrv1652305152109212D          

 66 66  0  0  0  0            999 V2000
   11.4315   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   22.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 22  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 44 43  1  0  0  0  0
 45  1  1  0  0  0  0
 45  2  1  0  0  0  0
 45 23  2  0  0  0  0
 46  3  1  0  0  0  0
 46 24  1  0  0  0  0
 46 25  2  0  0  0  0
 47  4  1  0  0  0  0
 47 26  1  0  0  0  0
 47 27  2  0  0  0  0
 48  5  1  0  0  0  0
 48 28  1  0  0  0  0
 48 29  2  0  0  0  0
 49  6  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  2  0  0  0  0
 50  7  1  0  0  0  0
 50 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51  8  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52  9  1  0  0  0  0
 52 36  1  0  0  0  0
 52 37  2  0  0  0  0
 53 10  1  0  0  0  0
 53 38  1  0  0  0  0
 53 39  2  0  0  0  0
 54 11  1  0  0  0  0
 54 40  1  0  0  0  0
 54 43  2  0  0  0  0
 55 41  2  0  0  0  0
 55 44  1  0  0  0  0
 56 42  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 25  1  0  0  0  0
 59 27  1  0  0  0  0
 60 29  1  0  0  0  0
 61 31  1  0  0  0  0
 62 33  1  0  0  0  0
 63 35  1  0  0  0  0
 64 37  1  0  0  0  0
 65 39  1  0  0  0  0
 66 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016819

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC=CC=C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

> <INCHI_KEY>
ITHUBQNZOUHCMG-GBBROCKZSA-N

> <FORMULA>
C56H86O

> <MOLECULAR_WEIGHT>
775.303

> <EXACT_MASS>
774.667867389

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.82081731489848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
18.335675968666663

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
266.5051000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      21.339  47.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  45.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  40.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  43.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  39.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  34.650   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005  45.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  43.120   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  40.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  38.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  36.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  33.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  31.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339  46.200   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  41.580   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  36.960   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0      16.004  41.580   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.337  36.960   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.669  32.340   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.002  27.720   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.335  23.100   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.667  18.480   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.667   9.240   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   4.620   0.000  0.00  0.00           H+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   13   41                                                       
CONECT   13   12   42                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   37   38                                                       
CONECT   22   39   40                                                       
CONECT   23   14   45                                                       
CONECT   24   14   46                                                       
CONECT   25   15   46   58                                                  
CONECT   26   15   47                                                       
CONECT   27   16   47   59                                                  
CONECT   28   16   48                                                       
CONECT   29   17   48   60                                                  
CONECT   30   17   49                                                       
CONECT   31   18   49   61                                                  
CONECT   32   18   50                                                       
CONECT   33   19   50   62                                                  
CONECT   34   19   51                                                       
CONECT   35   20   51   63                                                  
CONECT   36   20   52                                                       
CONECT   37   21   52   64                                                  
CONECT   38   21   53                                                       
CONECT   39   22   53   65                                                  
CONECT   40   22   54                                                       
CONECT   41   12   55                                                       
CONECT   42   13   56                                                       
CONECT   43   44   54   66                                                  
CONECT   44   43   55                                                       
CONECT   45    1    2   23                                                  
CONECT   46    3   24   25                                                  
CONECT   47    4   26   27                                                  
CONECT   48    5   28   29                                                  
CONECT   49    6   30   31                                                  
CONECT   50    7   32   33                                                  
CONECT   51    8   34   35                                                  
CONECT   52    9   36   37                                                  
CONECT   53   10   38   39                                                  
CONECT   54   11   40   43                                                  
CONECT   55   41   44   56                                                  
CONECT   56   42   55   57                                                  
CONECT   57   56                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   35                                                            
CONECT   64   37                                                            
CONECT   65   39                                                            
CONECT   66   43                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

Synonyms

Not Available

Molecular Formula

C₅₆H₈₆O

Average Mass

775.303

Monoisotopic Mass

774.667867389

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol

Traditional Name

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC=CC=C1O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

InChI Key

ITHUBQNZOUHCMG-GBBROCKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Polyterpenoid
Polyprenylphenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-polyprenylphenol (CHEBI:84511 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	10.29	ALOGPS
logP	18.34	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	266.51 m³·mol⁻¹	ChemAxon
Polarizability	104.82 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34999467

KEGG Compound ID

Not Available

BioCyc ID

CPD-9862

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245964

PDB ID

Not Available

ChEBI ID

84511

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 2-decaprenylphenol (MMDBc0016819)

MOL for #<Metabolite:0x00007fece42d9500>

3D MOL for #<Metabolite:0x00007fece42d9500>

3D SDF for #<Metabolite:0x00007fece42d9500>

3D-SDF for #<Metabolite:0x00007fece42d9500>

PDB for #<Metabolite:0x00007fece42d9500>

3D PDB for #<Metabolite:0x00007fece42d9500>

SMILES for #<Metabolite:0x00007fece42d9500>

INCHI for #<Metabolite:0x00007fece42d9500>

Structure for #<Metabolite:0x00007fece42d9500>

3D Structure for #<Metabolite:0x00007fece42d9500>