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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:41 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035586

Secondary Accession Numbers

HMDB35586

Metabolite Identification

Common Name

1-Phenyl-1,3-docosanedione

Description

1-Phenyl-1,3-docosanedione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-docosanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-docosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,3-docosanedione.

Structure

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


  Mrv0541 05061308342D          

 30 30  0  0  0  0            999 V2000
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    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
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    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
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    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
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END

HMDB0035586
     RDKit          3D
1-Phenyl-1,3-docosanedione
 76 76  0  0  0  0  0  0  0  0999 V2000
   -8.0710    3.1315   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160    1.8182   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    0.8417   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6657   -0.4508   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.5753   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -1.6171   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -0.7401   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.9249    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -0.0275    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.3414    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    0.5576    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.2877    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.1259    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1719   -0.5789    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0817   -2.1961    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.4234    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -2.3684   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.2016   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.2925   -2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.0920   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    0.1684   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.8121   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    1.4411   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.5266    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777    2.7134    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    3.8344   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    3.7433   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    2.5720   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    3.8510   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8356   -1.4199    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.1839   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.6241    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.2719    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.0303    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.3863   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.8431    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.2535    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -2.5346    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.2425   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.4844    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.5945    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.1312    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.5196   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.4615    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.9846    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -1.7993    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7454    0.9343   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9098    2.5058   -1.8509 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
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  5  6  1  0
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 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  2  0
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 30 25  1  0
  1 31  1  0
  1 32  1  0
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 22 70  1  0
 22 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END


  Mrv0541 05061308342D          

 30 30  0  0  0  0            999 V2000
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    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
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    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
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    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
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035586

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

> <INCHI_KEY>
XXJYXMGEJZQJKL-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91992852963591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyldocosane-1,3-dione

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.010950455333333

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.19989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyldocosane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035586
     RDKit          3D
1-Phenyl-1,3-docosanedione
 76 76  0  0  0  0  0  0  0  0999 V2000
   -8.0710    3.1315   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160    1.8182   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    0.8417   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6657   -0.4508   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.5753   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -1.6171   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -0.7401   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.9249    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -0.0275    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.3414    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    0.5576    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.2877    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.1259    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.4556    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -0.5789    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.8359    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -2.1961    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.4234    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -2.3684   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.2016   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.2925   -2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.0920   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    0.1684   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.8121   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    1.4411   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.5266    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777    2.7134    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    3.8344   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    3.7433   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    2.5720   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    3.8510   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    3.5018   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    2.9075    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.4468    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248    2.0829   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6903    1.3622   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199    0.6228    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7364   -0.2571   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602   -0.8863   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2694   -2.4925   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885   -1.9994   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -1.5530   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -2.6956   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.3067   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.1187   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830   -0.7473    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -1.9862    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.1661    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.0426    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -1.4199    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.1839   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.6241    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.2719    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.0303    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.3863   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.8431    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.2535    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -2.5346    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.2425   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.4844    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.5945    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.1312    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.5196   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.4615    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.9846    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -1.7993    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -3.4770    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -2.6819   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -3.2699   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    0.3614   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.9343   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    0.6335    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    2.7710    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    4.7802   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    4.6313   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    2.5058   -1.8509 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 22 70  1  0
 22 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  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      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.013  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.013  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.679  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.679  25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.345  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.010  24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.678  24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345  24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.011  25.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      41.344  26.950   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      44.011  26.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   22                                                       
CONECT   20   18   23                                                       
CONECT   21   17   24                                                       
CONECT   22   19   26                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   27   28                                                       
CONECT   26   22   23   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0035586
HETATM    1  C1  UNL     1      -8.071   3.131  -0.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.616   1.818  -0.742  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.709   0.842  -0.749  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.666  -0.451  -1.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.796  -1.575  -1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.384  -1.617  -1.575  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.383  -0.740  -0.945  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.374  -0.925   0.538  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.379  -0.027   1.187  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.984  -0.341   0.661  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.986   0.558   1.340  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.608   0.288   0.822  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.206  -1.126   1.097  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.188  -1.456   0.599  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.172  -0.579   1.269  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.604  -0.836   0.859  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.082  -2.196   1.136  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.494  -2.423   0.727  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.879  -2.368  -0.682  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.696  -1.202  -1.503  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.793  -1.292  -2.385  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.377   0.092  -1.504  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.635   0.168  -0.740  1.00  0.00           C  
HETATM   24  O2  UNL     1       8.143  -0.812  -0.147  1.00  0.00           O  
HETATM   25  C23 UNL     1       8.348   1.441  -0.652  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.509   1.527   0.050  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.178   2.713   0.134  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.699   3.834  -0.481  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.515   3.743  -1.195  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.828   2.572  -1.295  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.260   3.851  -0.183  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.949   3.502  -0.606  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.249   2.907   1.004  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.832   1.447   0.001  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.125   2.083  -1.657  1.00  0.00           H  
HETATM   36  H6  UNL     1      -9.690   1.362  -1.117  1.00  0.00           H  
HETATM   37  H7  UNL     1      -9.020   0.623   0.353  1.00  0.00           H  
HETATM   38  H8  UNL     1      -8.736  -0.257  -2.583  1.00  0.00           H  
HETATM   39  H9  UNL     1      -9.760  -0.886  -1.252  1.00  0.00           H  
HETATM   40  H10 UNL     1      -8.269  -2.492  -1.786  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.889  -1.999  -0.135  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.265  -1.553  -2.732  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.964  -2.696  -1.441  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.341   0.307  -1.217  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.355  -1.119  -1.358  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.383  -0.747   0.969  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.127  -1.986   0.783  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.431  -0.166   2.281  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.634   1.043   1.000  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.836  -1.420   0.860  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.893  -0.184  -0.423  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.240   1.624   1.245  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.996   0.272   2.422  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.092   1.030   1.264  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.645   0.386  -0.294  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.950  -1.843   0.695  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.264  -1.253   2.219  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.335  -2.535   0.768  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.224  -1.243  -0.498  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.973   0.484   0.957  1.00  0.00           H  
HETATM   61  H31 UNL     1       2.068  -0.595   2.370  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.227  -0.131   1.496  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.784  -0.520  -0.163  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.027  -2.462   2.227  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.456  -2.985   0.637  1.00  0.00           H  
HETATM   66  H36 UNL     1       6.174  -1.799   1.403  1.00  0.00           H  
HETATM   67  H37 UNL     1       5.800  -3.477   1.085  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.976  -2.682  -0.822  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.368  -3.270  -1.183  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.596   0.361  -2.583  1.00  0.00           H  
HETATM   71  H41 UNL     1       5.745   0.934  -1.152  1.00  0.00           H  
HETATM   72  H42 UNL     1       9.906   0.634   0.550  1.00  0.00           H  
HETATM   73  H43 UNL     1      11.105   2.771   0.697  1.00  0.00           H  
HETATM   74  H44 UNL     1      10.243   4.780  -0.407  1.00  0.00           H  
HETATM   75  H45 UNL     1       8.112   4.631  -1.697  1.00  0.00           H  
HETATM   76  H46 UNL     1       6.910   2.506  -1.851  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   21   22
CONECT   22   23   70   71
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   72
CONECT   27   28   28   73
CONECT   28   29   74
CONECT   29   30   30   75
CONECT   30   76
END

HMDB0035586
     RDKit          3D
1-Phenyl-1,3-docosanedione
 76 76  0  0  0  0  0  0  0  0999 V2000
   -8.0710    3.1315   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160    1.8182   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    0.8417   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6657   -0.4508   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.5753   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -1.6171   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -0.7401   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.9249    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -0.0275    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.3414    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    0.5576    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.2877    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.1259    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.4556    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -0.5789    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.8359    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -2.1961    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.4234    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -2.3684   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.2016   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.2925   -2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.0920   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    0.1684   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.8121   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    1.4411   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.5266    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777    2.7134    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    3.8344   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    3.7433   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    2.5720   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    3.8510   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    3.5018   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    2.9075    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.4468    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248    2.0829   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6903    1.3622   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199    0.6228    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7364   -0.2571   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602   -0.8863   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2694   -2.4925   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885   -1.9994   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -1.5530   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -2.6956   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.3067   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.1187   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830   -0.7473    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -1.9862    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.1661    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.0426    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -1.4199    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.1839   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.6241    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.2719    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.0303    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.3863   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.8431    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.2535    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -2.5346    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.2425   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.4844    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.5945    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.1312    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.5196   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.4615    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.9846    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -1.7993    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -3.4770    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -2.6819   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -3.2699   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    0.3614   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.9343   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    0.6335    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    2.7710    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    4.7802   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    4.6313   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    2.5058   -1.8509 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 22 70  1  0
 22 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-heneicosanone	HMDB

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.6636

Monoisotopic Molecular Weight

414.349780716

IUPAC Name

1-phenyldocosane-1,3-dione

Traditional Name

1-phenyldocosane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

InChI Key

XXJYXMGEJZQJKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035586)
Cell membrane (HMDB: HMDB0035586)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035586)

Source

Exogenous

Exogenous (HMDB: HMDB0035586)

Food

Food (HMDB: HMDB0035586)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035586)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.9e-05 g/L	ALOGPS
logP	9.19	ALOGPS
logP	10.01	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	129.2 m³·mol⁻¹	ChemAxon
Polarizability	54.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.386	30932474
DeepCCS	[M-H]-	210.369	30932474
DeepCCS	[M-2H]-	244.507	30932474
DeepCCS	[M+Na]+	221.133	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	216.1	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-docosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	4072.9	Standard polar	33892256
1-Phenyl-1,3-docosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3234.2	Standard non polar	33892256
1-Phenyl-1,3-docosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3296.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-docosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3409.4	Semi standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3253.0	Standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3361.9	Semi standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3210.3	Standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3672.9	Semi standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3452.4	Standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3588.7	Semi standard non polar	33892256
1-Phenyl-1,3-docosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3398.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-docosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-2960000000-7638000b97506def1395	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-docosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1-Phenyl-1,3-docosanedione 10V, Positive-QTOF	splash10-066s-0834900000-bbacf79c97088bcf1ce1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 20V, Positive-QTOF	splash10-0a4i-1930000000-5ac5959ed9027ff53768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 40V, Positive-QTOF	splash10-0a4i-3930000000-0b9624dd03ac21bee950	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 10V, Negative-QTOF	splash10-03di-0101900000-18a490ca01fb738b8421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 20V, Negative-QTOF	splash10-03di-2935800000-5ec781b513b5e79b5012	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 40V, Negative-QTOF	splash10-0ar0-9633000000-ae660656deb04a1436e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 10V, Negative-QTOF	splash10-03di-0200900000-3175ab1c5bb25bb70ab4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 20V, Negative-QTOF	splash10-03xu-7900600000-341ff7e320c2f0054a22	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 40V, Negative-QTOF	splash10-0fbc-9401000000-62c1725b3ef82221f8cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 10V, Positive-QTOF	splash10-014i-0121900000-a3e204552c7e9e794edf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 20V, Positive-QTOF	splash10-0691-1924200000-8e835d8ab1278198d2fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-docosanedione 40V, Positive-QTOF	splash10-005c-9422000000-50229092e02988fbee87	2021-09-25	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

FDB014278

KNApSAcK ID

Not Available

Chemspider ID

30777141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101970115

PDB ID

Not Available

ChEBI ID

175329

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-Phenyl-1,3-docosanedione (HMDB0035586)

MOL for HMDB0035586 (1-Phenyl-1,3-docosanedione)

3D MOL for HMDB0035586 (1-Phenyl-1,3-docosanedione)

3D SDF for HMDB0035586 (1-Phenyl-1,3-docosanedione)

3D-SDF for HMDB0035586 (1-Phenyl-1,3-docosanedione)

PDB for HMDB0035586 (1-Phenyl-1,3-docosanedione)

3D PDB for HMDB0035586 (1-Phenyl-1,3-docosanedione)

SMILES for HMDB0035586 (1-Phenyl-1,3-docosanedione)

INCHI for HMDB0035586 (1-Phenyl-1,3-docosanedione)

Structure for HMDB0035586 (1-Phenyl-1,3-docosanedione)

3D Structure for HMDB0035586 (1-Phenyl-1,3-docosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra