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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:42 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032925

Secondary Accession Numbers

HMDB32925

Metabolite Identification

Common Name

1-Phenyl-1,3-eicosanedione

Description

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

Structure

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


  Mrv0541 05061306482D          

 28 28  0  0  0  0            999 V2000
    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
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0032925
     RDKit          3D
1-Phenyl-1,3-eicosanedione
 70 70  0  0  0  0  0  0  0  0999 V2000
   -8.7727    2.2523   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    1.1144   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287    1.6291    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131    0.4808    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.5601    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0708    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.8978    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -2.0298    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -3.0049    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3411    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.7354    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -1.0872    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.0015    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.7185    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.1763    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.6844    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -0.1297   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.7684   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.9590    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    0.2328   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    1.2688   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    2.4468   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    0.9942   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8068   -0.2943   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -0.6067   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0304    0.3977   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.7029   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    1.9941   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    3.1939   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292    2.0977   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7956    2.3964   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589    0.3258   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6666    0.6498   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.2537    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944    2.1800    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126   -0.0188    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.8736    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -1.0890   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889   -1.3183    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.8783   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    0.5616    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.2902   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.3251    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -2.5792    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.6252    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.4517   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -3.8186    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -3.1607    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -1.6393   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.4587    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.9011    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.8873    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -0.6769    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.3063   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.7652    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.5066    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.2481    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.0101    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.5777   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.4672   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.1532    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.4951   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -0.9412    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.5582    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -0.2718   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0579   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895   -1.6250   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0538    0.1601   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4242    2.5131   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076    3.0057   -0.7269 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
M  END


  Mrv0541 05061306482D          

 28 28  0  0  0  0            999 V2000
    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
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3

> <INCHI_KEY>
LRQGFQDEQPZDQC-UHFFFAOYSA-N

> <FORMULA>
C26H42O2

> <MOLECULAR_WEIGHT>
386.6105

> <EXACT_MASS>
386.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.750595791202755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.121813125333334

> <ALOGPS_LOGS>
-7.17

> <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>
119.99789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032925
     RDKit          3D
1-Phenyl-1,3-eicosanedione
 70 70  0  0  0  0  0  0  0  0999 V2000
   -8.7727    2.2523   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    1.1144   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287    1.6291    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131    0.4808    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.5601    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0708    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.8978    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -2.0298    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -3.0049    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3411    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.7354    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -1.0872    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.0015    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.7185    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.1763    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.6844    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -0.1297   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.7684   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.9590    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    0.2328   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    1.2688   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    2.4468   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    0.9942   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8068   -0.2943   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -0.6067   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0304    0.3977   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.7029   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    1.9941   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    3.1939   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292    2.0977   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7956    2.3964   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589    0.3258   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6666    0.6498   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.2537    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944    2.1800    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126   -0.0188    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.8736    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -1.0890   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889   -1.3183    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.8783   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    0.5616    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.2902   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.3251    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -2.5792    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.6252    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.4517   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -3.8186    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -3.1607    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -1.6393   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.4587    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.9011    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.8873    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -0.6769    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.3063   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.7652    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.5066    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.2481    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.0101    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.5777   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.4672   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.1532    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.4951   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -0.9412    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.5582    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -0.2718   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0579   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895   -1.6250   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0538    0.1601   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4242    2.5131   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076    3.0057   -0.7269 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  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      14.671  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.011  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.678  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.344  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010  23.100   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.343  24.640   0.000  0.00  0.00           O+0
HETATM   28  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   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   15   22                                                       
CONECT   20   17   24                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   25   26                                                       
CONECT   24   20   21   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0032925
HETATM    1  C1  UNL     1      -8.773   2.252  -2.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.649   1.114  -1.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.229   1.629   0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.113   0.481   1.132  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.108  -0.560   0.732  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.754   0.071   0.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.673  -0.898   0.243  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.549  -2.030   1.240  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.470  -3.005   0.854  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.109  -2.341   0.770  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.689  -1.735   2.065  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.336  -1.087   1.980  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.365   0.001   0.966  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.957   0.718   0.822  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.080  -0.176   0.406  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.328   0.684   0.305  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.533  -0.130  -0.112  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.702   0.768  -0.191  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.627   1.959   0.059  1.00  0.00           O  
HETATM   20  C19 UNL     1       7.017   0.233  -0.582  1.00  0.00           C  
HETATM   21  C20 UNL     1       8.070   1.269  -0.613  1.00  0.00           C  
HETATM   22  O2  UNL     1       7.752   2.447  -0.314  1.00  0.00           O  
HETATM   23  C21 UNL     1       9.446   0.994  -0.970  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.807  -0.294  -1.300  1.00  0.00           C  
HETATM   25  C23 UNL     1      11.104  -0.607  -1.647  1.00  0.00           C  
HETATM   26  C24 UNL     1      12.030   0.398  -1.657  1.00  0.00           C  
HETATM   27  C25 UNL     1      11.717   1.703  -1.335  1.00  0.00           C  
HETATM   28  C26 UNL     1      10.393   1.994  -0.986  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.479   3.194  -1.649  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.029   2.098  -3.000  1.00  0.00           H  
HETATM   31  H3  UNL     1      -9.796   2.396  -2.560  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.959   0.326  -1.556  1.00  0.00           H  
HETATM   33  H5  UNL     1      -9.667   0.650  -1.103  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.080   2.254   0.526  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.294   2.180   0.081  1.00  0.00           H  
HETATM   36  H8  UNL     1      -9.113  -0.019   1.185  1.00  0.00           H  
HETATM   37  H9  UNL     1      -7.804   0.874   2.126  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.386  -1.089  -0.205  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.089  -1.318   1.550  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.745   0.878  -0.124  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.543   0.562   1.616  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.944  -1.290  -0.763  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.742  -0.325   0.117  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.510  -2.579   1.227  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.377  -1.625   2.239  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.674  -3.452  -0.132  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.464  -3.819   1.599  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.390  -3.161   0.513  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.160  -1.639  -0.076  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.767  -2.459   2.901  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.416  -0.901   2.296  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.421  -1.887   1.732  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.113  -0.677   3.005  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.687  -0.306  -0.026  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.096   0.765   1.322  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.844   1.507   0.045  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.258   1.248   1.751  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.220  -1.010   1.116  1.00  0.00           H  
HETATM   59  H31 UNL     1       1.918  -0.578  -0.635  1.00  0.00           H  
HETATM   60  H32 UNL     1       3.151   1.467  -0.449  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.470   1.153   1.291  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.326  -0.495  -1.146  1.00  0.00           H  
HETATM   63  H35 UNL     1       4.755  -0.941   0.582  1.00  0.00           H  
HETATM   64  H36 UNL     1       7.304  -0.558   0.140  1.00  0.00           H  
HETATM   65  H37 UNL     1       6.894  -0.272  -1.566  1.00  0.00           H  
HETATM   66  H38 UNL     1       9.042  -1.058  -1.278  1.00  0.00           H  
HETATM   67  H39 UNL     1      11.389  -1.625  -1.907  1.00  0.00           H  
HETATM   68  H40 UNL     1      13.054   0.160  -1.929  1.00  0.00           H  
HETATM   69  H41 UNL     1      12.424   2.513  -1.334  1.00  0.00           H  
HETATM   70  H42 UNL     1      10.108   3.006  -0.727  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21   64   65
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   68
CONECT   27   28   28   69
CONECT   28   70
END

HMDB0032925
     RDKit          3D
1-Phenyl-1,3-eicosanedione
 70 70  0  0  0  0  0  0  0  0999 V2000
   -8.7727    2.2523   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    1.1144   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287    1.6291    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131    0.4808    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.5601    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0708    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.8978    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -2.0298    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -3.0049    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3411    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.7354    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -1.0872    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.0015    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.7185    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.1763    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.6844    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -0.1297   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.7684   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.9590    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    0.2328   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    1.2688   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    2.4468   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    0.9942   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8068   -0.2943   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -0.6067   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0304    0.3977   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.7029   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    1.9941   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    3.1939   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292    2.0977   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7956    2.3964   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589    0.3258   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6666    0.6498   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.2537    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944    2.1800    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126   -0.0188    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.8736    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -1.0890   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889   -1.3183    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.8783   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    0.5616    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.2902   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.3251    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -2.5792    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.6252    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.4517   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -3.8186    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -3.1607    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -1.6393   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.4587    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.9011    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.8873    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -0.6769    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.3063   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.7652    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.5066    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.2481    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.0101    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.5777   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.4672   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.1532    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.4951   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -0.9412    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.5582    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -0.2718   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0579   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895   -1.6250   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0538    0.1601   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4242    2.5131   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076    3.0057   -0.7269 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-nonadecanone	HMDB
Benzoylstearoyl methane	HMDB
Phenylicosane-1,3-dione	HMDB

Chemical Formula

C₂₆H₄₂O₂

Average Molecular Weight

386.6105

Monoisotopic Molecular Weight

386.318480588

IUPAC Name

1-phenylicosane-1,3-dione

Traditional Name

1-phenylicosane-1,3-dione

CAS Registry Number

58446-52-9

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3

InChI Key

LRQGFQDEQPZDQC-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: HMDB0032925)
Cell membrane (HMDB: HMDB0032925)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032925)

Source

Exogenous

Exogenous (HMDB: HMDB0032925)

Food

Food (HMDB: HMDB0032925)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032925)

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	0.00022 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	8.64	ALOGPS
logP	9.12	ChemAxon
logS	-7.2	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	19	ChemAxon
Refractivity	120 m³·mol⁻¹	ChemAxon
Polarizability	50.75 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]+	205.562	30932474
DeepCCS	[M-H]-	203.011	30932474
DeepCCS	[M-2H]-	236.217	30932474
DeepCCS	[M+Na]+	212.664	30932474
AllCCS	[M+H]+	209.9	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.7	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	212.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	11.45 minutes	32390414
Predicted by Siyang on May 30, 2022	30.9902 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3783.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	928.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	352.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	476.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	738.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1347.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1273.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2930.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	818.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2446.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1027.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	692.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	816.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	707.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-eicosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3879.8	Standard polar	33892256
1-Phenyl-1,3-eicosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3017.9	Standard non polar	33892256
1-Phenyl-1,3-eicosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3084.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-eicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3187.2	Semi standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3060.1	Standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3138.7	Semi standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3018.0	Standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3455.0	Semi standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3266.3	Standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3368.1	Semi standard non polar	33892256
1-Phenyl-1,3-eicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3224.5	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-eicosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2941000000-ccea003369a809cebfdb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-eicosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-eicosanedione 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-eicosanedione 10V, Positive-QTOF	splash10-052r-0629000000-5fae19c8285ccf380ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 20V, Positive-QTOF	splash10-0a4i-0931000000-a918f2c8e303bf951545	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 40V, Positive-QTOF	splash10-0a4i-4930000000-b7b864d79e2efd2cfc50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 10V, Negative-QTOF	splash10-000i-0119000000-2a856730133402a2e932	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 20V, Negative-QTOF	splash10-00kr-2869000000-e103211c71c5aef80e3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 40V, Negative-QTOF	splash10-05r0-9541000000-9fc09854a5f01c42c67e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 10V, Negative-QTOF	splash10-000i-0209000000-b8073c60ad358d768a95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 20V, Negative-QTOF	splash10-014u-7906000000-24a69cfcd779192ca2ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 40V, Negative-QTOF	splash10-0fbc-9500000000-9da8ee2968648ba0b868	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 10V, Positive-QTOF	splash10-000i-0119000000-47b501c3a053d6d3ff6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 20V, Positive-QTOF	splash10-0ap4-3925000000-04fcaa63695ee2b4deaf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-eicosanedione 40V, Positive-QTOF	splash10-004i-9301000000-b8f5618e06ec587a19c0	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

FDB010910

KNApSAcK ID

C00054487

Chemspider ID

84878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1109961

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-eicosanedione (HMDB0032925)

MOL for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

3D MOL for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

3D SDF for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

3D-SDF for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

PDB for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

3D PDB for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

SMILES for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

INCHI for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

Structure for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

3D Structure for HMDB0032925 (1-Phenyl-1,3-eicosanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra