Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:34 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254926

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

Description

N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide 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. Based on a literature review very few articles have been published on N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenoxy]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112116242D          

 37 40  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0254926
     RDKit          3D
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.9186    2.0065    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527    2.6071   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9723    1.5352   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.9072   -1.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    1.4670   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    2.5063   -2.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.9446   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.2679   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.4012   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.4372   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.5261    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.5203    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    0.4691   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.4386   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4038   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    1.0966   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    1.8764   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.0106    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -0.4090    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    0.2393    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -0.2395    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.3776    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -1.8666    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -1.1094    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -2.9111    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -2.0410    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -1.5681    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.4345   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.4207   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.4900   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.1920   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.7243   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577   -1.9083    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -1.5965    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -2.9078    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2024   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -0.7424   -0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062    1.2393    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7011    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119    2.8300    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    2.9705   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321    3.4977   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    2.0057   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.7393   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.1088   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2936    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.2903    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    2.3810   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.4954   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.6004    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    1.1297   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.3297    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915   -1.3863    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026   -0.0247    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1881   -1.3874    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -2.9422    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -2.1262    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    2.2089   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.1804   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466   -2.5377    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -2.5337    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.0458    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -1.0717    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -3.6150    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -2.6836    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -3.3954    2.9182 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  2  0
 36  4  1  0
 31  7  2  0
 29 10  1  0
 27 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

  Mrv1652309112116242D          

 37 40  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254926

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)

> <INCHI_KEY>
ZKUCFFYOQOJLGT-UHFFFAOYSA-N

> <FORMULA>
C27H29N5O5

> <MOLECULAR_WEIGHT>
503.559

> <EXACT_MASS>
503.216869054

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.051619639433774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.326370750333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.348242274576172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.209854102492926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3484992161545586

> <JCHEM_POLAR_SURFACE_AREA>
124.70000000000002

> <JCHEM_REFRACTIVITY>
149.80919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254926
     RDKit          3D
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.9186    2.0065    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527    2.6071   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9723    1.5352   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.9072   -1.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    1.4670   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    2.5063   -2.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.9446   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.2679   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.4012   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.4372   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.5261    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.5203    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    0.4691   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.4386   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4038   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    1.0966   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    1.8764   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.0106    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -0.4090    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    0.2393    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -0.2395    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.3776    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -1.8666    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -1.1094    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -2.9111    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -2.0410    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -1.5681    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.4345   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.4207   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.4900   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.1920   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.7243   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577   -1.9083    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -1.5965    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -2.9078    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2024   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -0.7424   -0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062    1.2393    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7011    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119    2.8300    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    2.9705   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321    3.4977   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    2.0057   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.7393   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.1088   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2936    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.2903    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    2.3810   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.4954   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.6004    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    1.1297   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.3297    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915   -1.3863    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026   -0.0247    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1881   -1.3874    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -2.9422    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -2.1262    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    2.2089   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.1804   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466   -2.5377    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -2.5337    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.0458    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -1.0717    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -3.6150    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -2.6836    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -3.3954    2.9182 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  2  0
 36  4  1  0
 31  7  2  0
 29 10  1  0
 27 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.530   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.840  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.610   0.770   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0     -11.610  -1.897   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -13.150  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.920  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.460  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.230  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.460  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.920  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.770  -1.897   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -18.540  -3.231   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -18.540  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    5                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0254926
HETATM    1  C1  UNL     1      -8.919   2.007   0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.553   2.607  -0.998  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.972   1.535  -1.866  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.796   0.907  -1.357  1.00  0.00           N  
HETATM    5  C4  UNL     1      -5.602   1.467  -1.673  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.532   2.506  -2.383  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.395   0.945  -1.244  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.105   1.268  -1.390  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.304   0.401  -0.747  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.847   0.437  -0.682  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.148  -0.526   0.015  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.228  -0.520   0.101  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.974   0.469  -0.519  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.354   0.439  -0.408  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.195   1.404  -1.005  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.635   1.097  -0.703  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.474   1.876  -1.174  1.00  0.00           O  
HETATM   18  N3  UNL     1       5.947  -0.011   0.063  1.00  0.00           N  
HETATM   19  C13 UNL     1       7.252  -0.409   0.418  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.408   0.239   0.075  1.00  0.00           C  
HETATM   21  C15 UNL     1       9.663  -0.239   0.478  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.792  -1.378   1.233  1.00  0.00           C  
HETATM   23  C17 UNL     1      11.101  -1.867   1.647  1.00  0.00           C  
HETATM   24  C18 UNL     1      12.309  -1.109   1.237  1.00  0.00           C  
HETATM   25  O4  UNL     1      11.237  -2.911   2.342  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.634  -2.041   1.585  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.432  -1.568   1.189  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.287   1.435  -1.217  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.104   1.421  -1.298  1.00  0.00           C  
HETATM   30  N4  UNL     1      -3.138  -0.490  -0.184  1.00  0.00           N  
HETATM   31  C23 UNL     1      -4.420  -0.192  -0.465  1.00  0.00           C  
HETATM   32  N5  UNL     1      -5.613  -0.724  -0.168  1.00  0.00           N  
HETATM   33  C24 UNL     1      -5.658  -1.908   0.644  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.740  -1.597   2.119  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.781  -2.908   2.873  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.774  -0.202  -0.593  1.00  0.00           C  
HETATM   37  O5  UNL     1      -7.893  -0.742  -0.288  1.00  0.00           O  
HETATM   38  H1  UNL     1      -9.706   1.239   0.235  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.048   1.701   0.938  1.00  0.00           H  
HETATM   40  H3  UNL     1      -9.412   2.830   0.942  1.00  0.00           H  
HETATM   41  H4  UNL     1      -9.535   2.970  -1.424  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.932   3.498  -0.912  1.00  0.00           H  
HETATM   43  H6  UNL     1      -7.731   2.006  -2.855  1.00  0.00           H  
HETATM   44  H7  UNL     1      -8.711   0.739  -2.097  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.776   2.109  -1.949  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.745  -1.294   0.494  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.766  -1.290   0.656  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.938   2.381  -0.547  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.008   1.495  -2.085  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.136  -0.600   0.408  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.387   1.130  -0.508  1.00  0.00           H  
HETATM   52  H15 UNL     1      10.535   0.330   0.166  1.00  0.00           H  
HETATM   53  H16 UNL     1      12.592  -1.386   0.180  1.00  0.00           H  
HETATM   54  H17 UNL     1      12.203  -0.025   1.262  1.00  0.00           H  
HETATM   55  H18 UNL     1      13.188  -1.387   1.867  1.00  0.00           H  
HETATM   56  H19 UNL     1       8.757  -2.942   2.183  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.535  -2.126   1.491  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.857   2.209  -1.704  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.649   2.180  -1.848  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.547  -2.538   0.380  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.764  -2.534   0.432  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.854  -1.046   2.463  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.695  -1.072   2.325  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.489  -3.615   2.416  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.146  -2.684   3.917  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.788  -3.395   2.918  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   36
CONECT    5    6    6    7
CONECT    7    8   31   31
CONECT    8    9   45
CONECT    9   10   30   30
CONECT   10   11   11   29
CONECT   11   12   46
CONECT   12   13   13   47
CONECT   13   14   28
CONECT   14   15
CONECT   15   16   48   49
CONECT   16   17   17   18
CONECT   18   19   50
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   26
CONECT   23   24   25   25
CONECT   24   53   54   55
CONECT   26   27   27   56
CONECT   27   57
CONECT   28   29   29   58
CONECT   29   59
CONECT   30   31
CONECT   31   32
CONECT   32   33   36
CONECT   33   34   60   61
CONECT   34   35   62   63
CONECT   35   64   65   66
CONECT   36   37   37
END

HMDB0254926
     RDKit          3D
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -8.9186    2.0065    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527    2.6071   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9723    1.5352   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.9072   -1.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    1.4670   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    2.5063   -2.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.9446   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.2679   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.4012   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.4372   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.5261    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.5203    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    0.4691   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.4386   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4038   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    1.0966   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    1.8764   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.0106    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -0.4090    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    0.2393    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -0.2395    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.3776    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -1.8666    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -1.1094    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -2.9111    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -2.0410    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -1.5681    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.4345   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.4207   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.4900   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.1920   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.7243   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577   -1.9083    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -1.5965    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -2.9078    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2024   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -0.7424   -0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062    1.2393    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.7011    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119    2.8300    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    2.9705   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321    3.4977   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    2.0057   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.7393   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.1088   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2936    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.2903    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    2.3810   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.4954   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.6004    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    1.1297   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.3297    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915   -1.3863    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026   -0.0247    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1881   -1.3874    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -2.9422    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -2.1262    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    2.2089   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.1804   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466   -2.5377    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -2.5337    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.0458    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -1.0717    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -3.6150    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -2.6836    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -3.3954    2.9182 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  2  0
 36  4  1  0
 31  7  2  0
 29 10  1  0
 27 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Acetylphenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)acetamide	HMDB

Chemical Formula

C₂₇H₂₉N₅O₅

Average Molecular Weight

503.559

Monoisotopic Molecular Weight

503.216869054

IUPAC Name

N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

Traditional Name

N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

CAS Registry Number

Not Available

SMILES

CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O

InChI Identifier

InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)

InChI Key

ZKUCFFYOQOJLGT-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
2-phenylimidazole
Xanthine
6-oxopurine
Purinone
Imidazopyrimidine
Acetophenone
Purine
Alkaloid or derivatives
Anilide
Phenoxy compound
Benzoyl
Phenol ether
N-arylamide
Aryl alkyl ketone
Pyrimidone
Alkyl aryl ether
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Urea
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	3.59	ALOGPS
logP	3.33	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.81 m³·mol⁻¹	ChemAxon
Polarizability	56.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.378	30932474
DeepCCS	[M-H]-	213.982	30932474
DeepCCS	[M-2H]-	246.865	30932474
DeepCCS	[M+Na]+	222.29	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.8	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O	5501.9	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O	4416.2	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O	4900.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4501.3	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4250.3	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	5683.5	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4267.8	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4286.4	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5568.7	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4301.2	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4039.1	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	5180.5	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4638.7	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4420.2	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5629.6	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4450.4	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4446.8	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5539.7	Standard polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4630.2	Semi standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4338.8	Standard non polar	33892256
N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5194.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4313008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5139184

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (HMDB0254926)

MOL for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D MOL for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D SDF for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D-SDF for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

PDB for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D PDB for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

SMILES for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

INCHI for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

Structure for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D Structure for HMDB0254926 (N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized