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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:38 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035585

Secondary Accession Numbers

HMDB35585

Metabolite Identification

Common Name

1-Phenyl-1,3-heneicosanedione

Description

1-Phenyl-1,3-heneicosanedione 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-heneicosanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-heneicosanedione 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-heneicosanedione.

Structure

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


  Mrv0541 05061308342D          

 29 29  0  0  0  0            999 V2000
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    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
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END

HMDB0035585
     RDKit          3D
1-Phenyl-1,3-heneicosanedione
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.0242    0.1114    3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    0.8740    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    1.0736    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9143   -0.2455    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    0.0911   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.0329   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -2.0698   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -1.7516   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.9045   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.6209   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    0.0823   -2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.3683   -2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.2360   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.5390   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.3013   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5361   -0.4056   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.2500   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.5147   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.0652    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.4686    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.3127    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.8155    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    0.4624    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922   -0.1048    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    0.0702    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634    0.7938    3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    1.3503    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    1.2001    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.0884    3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.6657    4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579   -0.8529    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    1.8774    3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9838    1.6594    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7630    1.6999    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.8097    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -0.7796    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3580    0.9543   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    0.5604   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -0.5612   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0066   -2.7603   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -2.8099   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.2975   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.7236   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101    0.0346   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -1.4352    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.5649   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.0161   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.0822   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.4333   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.6058   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    0.7973   -3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.6737   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.1846   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    2.2386   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    2.1023   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.1695   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.4382   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.4709   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.2822   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.0304   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.0789   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -2.0236   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.7936   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -1.4831    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645    0.0642   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -0.6868    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -0.3829    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590    0.9201    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    1.9239    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    1.6407    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
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 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
M  END


  Mrv0541 05061308342D          

 29 29  0  0  0  0            999 V2000
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    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
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 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
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 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035585

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3

> <INCHI_KEY>
PVCWUUNBWBIRPO-UHFFFAOYSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.842225759462906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
9.566381790333335

> <ALOGPS_LOGS>
-7.26

> <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>
124.59889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035585
     RDKit          3D
1-Phenyl-1,3-heneicosanedione
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.0242    0.1114    3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    0.8740    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    1.0736    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9143   -0.2455    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    0.0911   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.0329   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -2.0698   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -1.7516   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.9045   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.6209   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    0.0823   -2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.3683   -2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.2360   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.5390   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.3013   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.7242   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.4056   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.2500   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.5147   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.0652    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.4686    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.3127    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.8155    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    0.4624    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922   -0.1048    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    0.0702    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634    0.7938    3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    1.3503    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    1.2001    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.0884    3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.6657    4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579   -0.8529    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    1.8774    3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889    0.3617    3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838    1.6594    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7630    1.6999    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.8097    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -0.7796    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3580    0.9543   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    0.5604   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -0.5612   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0475   -1.5031   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066   -2.7603   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -2.8099   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.2975   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.7236   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101    0.0346   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -1.4352    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.5649   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.0161   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.0822   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.4333   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.6058   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    0.7973   -3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.6737   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.1846   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    2.2386   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    2.1023   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.1695   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.4382   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.4709   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.2822   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.0304   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.0789   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -2.0236   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.7936   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -1.4831    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645    0.0642   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -0.6868    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -0.3829    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590    0.9201    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    1.9239    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    1.6407    3.7505 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 21 67  1  0
 21 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  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      13.337  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.011  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.678  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.678  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010  23.100   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      37.343  24.640   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.010  24.640   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   20                                                       
CONECT   17   18   19                                                       
CONECT   18   17   21                                                       
CONECT   19   17   22                                                       
CONECT   20   16   23                                                       
CONECT   21   18   25                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   26   27                                                       
CONECT   25   21   22   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0035585
HETATM    1  C1  UNL     1      -8.024   0.111   3.806  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.839   0.874   3.285  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.889   1.074   1.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.914  -0.245   1.037  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.965   0.091  -0.428  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.994  -1.033  -1.364  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.967  -2.070  -1.404  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.549  -1.752  -1.695  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.880  -0.904  -0.695  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.424  -0.621  -1.020  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.249   0.082  -2.320  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.802   0.368  -2.647  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.143   1.236  -1.616  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.298   1.539  -1.932  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.164   0.301  -2.029  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.571   0.724  -2.338  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.536  -0.406  -2.460  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.674  -1.250  -1.232  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.129  -0.515  -0.039  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.311   0.065   0.650  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.559  -0.469   0.336  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.786   0.313   1.576  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.778   0.816   2.134  1.00  0.00           O  
HETATM   24  C22 UNL     1       8.127   0.462   2.083  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.192  -0.105   1.431  1.00  0.00           C  
HETATM   26  C24 UNL     1      10.453   0.070   1.961  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.663   0.794   3.118  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.562   1.350   3.746  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.286   1.200   3.251  1.00  0.00           C  
HETATM   30  H1  UNL     1      -8.795  -0.088   3.036  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.562   0.666   4.623  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.658  -0.853   4.213  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.858   1.877   3.744  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.889   0.362   3.523  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.984   1.659   1.519  1.00  0.00           H  
HETATM   36  H7  UNL     1      -7.763   1.700   1.565  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.005  -0.810   1.263  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.822  -0.780   1.384  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.358   0.954  -0.666  1.00  0.00           H  
HETATM   40  H11 UNL     1      -8.044   0.560  -0.518  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.007  -0.561  -2.415  1.00  0.00           H  
HETATM   42  H13 UNL     1      -8.047  -1.503  -1.365  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.007  -2.760  -0.499  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.317  -2.810  -2.219  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.463  -1.297  -2.723  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.953  -2.724  -1.769  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.410   0.035  -0.531  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.900  -1.435   0.296  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.862  -1.565  -1.017  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.047   0.016  -0.195  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.773   1.082  -2.278  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.679  -0.433  -3.182  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.256  -0.606  -2.703  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.745   0.797  -3.667  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.187   0.674  -0.642  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.652   2.185  -1.441  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.670   2.239  -1.159  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.342   2.102  -2.896  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.154  -0.170  -1.027  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.769  -0.438  -2.729  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.867   1.471  -1.570  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.607   1.282  -3.313  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.521  -0.030  -2.764  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.152  -1.079  -3.269  1.00  0.00           H  
HETATM   65  H36 UNL     1       5.450  -2.024  -1.454  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.725  -1.794  -1.012  1.00  0.00           H  
HETATM   67  H38 UNL     1       7.027  -1.483   0.393  1.00  0.00           H  
HETATM   68  H39 UNL     1       7.165   0.064  -0.455  1.00  0.00           H  
HETATM   69  H40 UNL     1       9.072  -0.687   0.511  1.00  0.00           H  
HETATM   70  H41 UNL     1      11.293  -0.383   1.437  1.00  0.00           H  
HETATM   71  H42 UNL     1      11.659   0.920   3.518  1.00  0.00           H  
HETATM   72  H43 UNL     1       9.697   1.924   4.657  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.424   1.641   3.751  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   20   21
CONECT   21   22   67   68
CONECT   22   23   23   24
CONECT   24   25   25   29
CONECT   25   26   69
CONECT   26   27   27   70
CONECT   27   28   71
CONECT   28   29   29   72
CONECT   29   73
END

HMDB0035585
     RDKit          3D
1-Phenyl-1,3-heneicosanedione
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.0242    0.1114    3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    0.8740    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    1.0736    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9143   -0.2455    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    0.0911   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943   -1.0329   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -2.0698   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -1.7516   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.9045   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.6209   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    0.0823   -2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.3683   -2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    1.2360   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.5390   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.3013   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.7242   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.4056   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.2500   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.5147   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.0652    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.4686    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.3127    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.8155    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    0.4624    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922   -0.1048    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    0.0702    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634    0.7938    3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    1.3503    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    1.2001    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.0884    3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.6657    4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579   -0.8529    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    1.8774    3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889    0.3617    3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838    1.6594    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7630    1.6999    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.8097    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -0.7796    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3580    0.9543   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    0.5604   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -0.5612   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0475   -1.5031   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066   -2.7603   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -2.8099   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.2975   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.7236   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101    0.0346   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -1.4352    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.5649   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.0161   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.0822   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.4333   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.6058   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    0.7973   -3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.6737   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.1846   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    2.2386   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    2.1023   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.1695   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.4382   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.4709   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.2822   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.0304   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.0789   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -2.0236   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.7936   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -1.4831    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645    0.0642   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -0.6868    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -0.3829    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590    0.9201    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    1.9239    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    1.6407    3.7505 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 21 67  1  0
 21 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-eicosanone	HMDB

Chemical Formula

C₂₇H₄₄O₂

Average Molecular Weight

400.6371

Monoisotopic Molecular Weight

400.334130652

IUPAC Name

1-phenylhenicosane-1,3-dione

Traditional Name

1-phenylhenicosane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3

InChI Key

PVCWUUNBWBIRPO-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

Not Available

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	2.2e-05 g/L	ALOGPS
logP	8.93	ALOGPS
logP	9.57	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	20	ChemAxon
Refractivity	124.6 m³·mol⁻¹	ChemAxon
Polarizability	52.84 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]+	208.818	30932474
DeepCCS	[M-H]-	206.268	30932474
DeepCCS	[M-2H]-	239.9	30932474
DeepCCS	[M+Na]+	216.526	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-heneicosanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3976.8	Standard polar	33892256
1-Phenyl-1,3-heneicosanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3125.3	Standard non polar	33892256
1-Phenyl-1,3-heneicosanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3191.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3298.0	Semi standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3156.6	Standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3249.7	Semi standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3114.3	Standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3564.4	Semi standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3359.3	Standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3477.9	Semi standard non polar	33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3311.6	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-heneicosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2950000000-9f86c006be73dae60014	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-heneicosanedione 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-heneicosanedione 10V, Positive-QTOF	splash10-0zfr-0834900000-424bd2d6ea6c944efd54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Positive-QTOF	splash10-0a4i-0930000000-42ec88bc9a0fc6140473	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Positive-QTOF	splash10-0a4i-3930000000-6e87d381440346e97adb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Negative-QTOF	splash10-0002-0119000000-0b5b7bd1b0c7200ea3bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Negative-QTOF	splash10-0002-2869000000-5473fa71da37d503c958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Negative-QTOF	splash10-05r3-9641000000-7296371b7b1fe0700f68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Negative-QTOF	splash10-0002-0209000000-d981ed0fa22128f18805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Negative-QTOF	splash10-00ke-7906000000-58e51bb10237b5de29c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Negative-QTOF	splash10-0fbc-9401000000-10d9034a90aed987ed9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Positive-QTOF	splash10-0udi-0121900000-f4a0f62d9215c4990310	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Positive-QTOF	splash10-0lea-1924200000-5234fde5c2d3602c5558	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Positive-QTOF	splash10-004l-9301000000-117df6ee00d584047d5d	2021-09-23	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

FDB014277

KNApSAcK ID

Not Available

Chemspider ID

14602054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23036629

PDB ID

Not Available

ChEBI ID

Not Available

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-heneicosanedione (HMDB0035585)

MOL for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

3D MOL for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

3D SDF for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

3D-SDF for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

PDB for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

3D PDB for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

SMILES for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

INCHI for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

Structure for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

3D Structure for HMDB0035585 (1-Phenyl-1,3-heneicosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra