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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:49:40 UTC

Update Date

2021-09-26 22:54:27 UTC

HMDB ID

HMDB0245775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2-Propylpentanoyl)-5,5-diphenylhydantoin

Description

3-(2-Propylpentanoyl)-5,5-diphenylhydantoin, also known as VPDPH or valproyl phenytoin, belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. Based on a literature review very few articles have been published on 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-propylpentanoyl)-5,5-diphenylhydantoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 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


  Mrv1652309112100492D          

 28 30  0  0  0  0            999 V2000
    1.9853   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -5.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -3.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -5.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -6.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -6.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -5.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -5.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.9842    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  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0245775
     RDKit          3D
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.2709    1.1448    4.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6811    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3769    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.0987    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.8983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.2685   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.1639   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.8109    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.0912    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.3458    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.9669    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0345    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.0337   -0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.2975   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3269   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4677   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -1.4552   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -0.2896   -4.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8479   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.8079   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.6469    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -1.6984    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.0072    2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -1.2612    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.2051    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.0971    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1213   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.3536   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.5836    4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.2161    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.9075    4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.3989    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.2457    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2488    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.5035    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.8963    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.9003   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.9837   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.0386   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.6902   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.8383   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    1.0532   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.2341   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.8788   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.3679   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.3554   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.2656   -5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.7721   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    1.7545   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -2.3025    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -2.8490    3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113   -1.4975    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.3774    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.9438    0.1523 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
 27 10  1  0
 20 15  1  0
 26 21  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
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv1652309112100492D          

 28 30  0  0  0  0            999 V2000
    1.9853   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -5.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -3.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -5.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -6.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -6.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -5.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -5.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.9842    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  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245775

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)C(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O3/c1-3-11-17(12-4-2)20(26)25-21(27)23(24-22(25)28,18-13-7-5-8-14-18)19-15-9-6-10-16-19/h5-10,13-17H,3-4,11-12H2,1-2H3,(H,24,28)

> <INCHI_KEY>
HUMCKIRUBBAIHV-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O3

> <MOLECULAR_WEIGHT>
378.472

> <EXACT_MASS>
378.194342705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.397046251711416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diphenyl-3-(2-propylpentanoyl)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.158325471666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.605996325874468

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
107.35360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-diphenyl-3-(2-propylpentanoyl)imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245775
     RDKit          3D
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.2709    1.1448    4.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6811    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3769    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.0987    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.8983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.2685   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.1639   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.8109    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.0912    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.3458    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.9669    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0345    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.0337   -0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.2975   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3269   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4677   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -1.4552   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -0.2896   -4.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8479   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.8079   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.6469    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -1.6984    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.0072    2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -1.2612    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.2051    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.0971    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1213   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.3536   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.5836    4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.2161    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.9075    4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.3989    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.2457    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2488    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.5035    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.8963    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.9003   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.9837   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.0386   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.6902   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.8383   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    1.0532   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.2341   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.8788   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.3679   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.3554   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.2656   -5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.7721   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    1.7545   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -2.3025    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -2.8490    3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113   -1.4975    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.3774    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.9438    0.1523 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
 27 10  1  0
 20 15  1  0
 26 21  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
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  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       3.706  -3.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.476  -5.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.016  -5.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.786  -6.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.326  -6.393   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.096  -5.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.326  -3.726   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.016  -7.727   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.786  -9.060   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.476  -7.727   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.571  -8.972   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.047 -10.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.106  -8.497   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.106  -6.957   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.571  -6.481   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.571  -4.941   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.929 -10.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.165 -10.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.988 -12.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.575 -13.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.339 -12.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.516 -10.638   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.576  -8.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.035 -10.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.565 -10.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.483  -9.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.872  -7.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.342  -7.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   23                                             
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0245775
HETATM    1  C1  UNL     1       4.271   1.145   4.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.389   0.681   2.569  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.969   0.377   2.109  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.953  -0.099   0.676  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.502   0.898  -0.305  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.409   0.268  -1.684  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.928   1.164  -2.765  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.757  -0.811   0.275  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.888  -2.091   0.050  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.445  -0.346   0.085  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.046   0.967   0.197  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.550   2.035   0.499  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.453   1.034  -0.093  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.921  -0.297  -0.356  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.577  -0.327  -1.683  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.170  -1.468  -2.198  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.767  -1.455  -3.438  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.789  -0.290  -4.207  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.203   0.848  -3.707  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.609   0.808  -2.455  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.922  -0.647   0.696  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.757  -1.698   1.565  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.704  -2.007   2.535  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.854  -1.261   2.659  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.030  -0.205   1.792  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.077   0.097   0.825  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.718  -1.121  -0.292  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.714  -2.354  -0.539  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.424   0.584   4.488  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.987   2.216   4.074  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.178   0.907   4.609  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.911   1.399   1.942  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.013  -0.246   2.591  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.352   1.249   2.235  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.646  -0.504   2.724  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.798  -0.896   0.703  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.104   1.900  -0.255  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.614   0.984  -0.092  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.341   0.039  -1.884  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.957  -0.690  -1.707  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.443   0.838  -3.731  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.043   1.053  -2.901  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.695   2.234  -2.618  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.080   1.879  -0.118  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.146  -2.368  -1.590  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.240  -2.355  -3.856  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.257  -0.266  -5.191  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.198   1.772  -4.270  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.164   1.754  -2.128  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.850  -2.303   1.484  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.519  -2.849   3.193  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.611  -1.498   3.423  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.945   0.377   1.902  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.248   0.944   0.152  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    8   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7   41   42   43
CONECT    8    9    9   10
CONECT   10   11   27
CONECT   11   12   12   13
CONECT   13   14   44
CONECT   14   15   21   27
CONECT   15   16   16   20
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   49
CONECT   21   22   22   26
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   54
CONECT   27   28   28
END

HMDB0245775
     RDKit          3D
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.2709    1.1448    4.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.6811    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3769    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.0987    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.8983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.2685   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.1639   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.8109    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.0912    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.3458    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.9669    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0345    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.0337   -0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.2975   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3269   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4677   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -1.4552   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -0.2896   -4.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8479   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.8079   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.6469    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -1.6984    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.0072    2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -1.2612    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.2051    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.0971    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1213   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.3536   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.5836    4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.2161    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.9075    4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.3989    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.2457    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2488    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.5035    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.8963    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.9003   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.9837   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.0386   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.6902   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.8383   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    1.0532   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.2341   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.8788   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.3679   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -2.3554   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.2656   -5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.7721   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    1.7545   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -2.3025    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -2.8490    3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113   -1.4975    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.3774    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.9438    0.1523 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
 27 10  1  0
 20 15  1  0
 26 21  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
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
VPDPH	HMDB
Valproyl phenytoin	HMDB
Valproyl DPH	HMDB

Chemical Formula

C₂₃H₂₆N₂O₃

Average Molecular Weight

378.472

Monoisotopic Molecular Weight

378.194342705

IUPAC Name

5,5-diphenyl-3-(2-propylpentanoyl)imidazolidine-2,4-dione

Traditional Name

5,5-diphenyl-3-(2-propylpentanoyl)imidazolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H26N2O3/c1-3-11-17(12-4-2)20(26)25-21(27)23(24-22(25)28,18-13-7-5-8-14-18)19-15-9-6-10-16-19/h5-10,13-17H,3-4,11-12H2,1-2H3,(H,24,28)

InChI Key

HUMCKIRUBBAIHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylhydantoins

Alternative Parents

Substituents

Diphenylmethane
5-phenylhydantoin
Phenylimidazolidine
Alpha-amino acid or derivatives
N-acyl urea
Ureide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.14	ALOGPS
logP	5.16	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.35 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	196.355	30932474
DeepCCS	[M-H]-	193.997	30932474
DeepCCS	[M-2H]-	228.216	30932474
DeepCCS	[M+Na]+	203.705	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin	CCCC(CCC)C(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	3898.3	Standard polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin	CCCC(CCC)C(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	2831.2	Standard non polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin	CCCC(CCC)C(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	2759.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	2712.4	Semi standard non polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	2709.7	Standard non polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	3718.9	Standard polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TBDMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	2987.7	Semi standard non polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TBDMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	2946.3	Standard non polar	33892256
3-(2-Propylpentanoyl)-5,5-diphenylhydantoin,1TBDMS,isomer #1	CCCC(CCC)C(=O)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O	3711.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v0s-5932000000-497d4511777a9a5aaace	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 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 - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 10V, Positive-QTOF	splash10-004i-0009000000-4b7eaddc95edca517808	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 20V, Positive-QTOF	splash10-004i-0019000000-c590cd318a8cb2b72eea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 40V, Positive-QTOF	splash10-0a4i-9812000000-329a136750421569d485	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 10V, Negative-QTOF	splash10-004i-0119000000-eb506b4dc01adc736854	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 20V, Negative-QTOF	splash10-0a4j-2592000000-5d08dedc2d5bc698c03d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin 40V, Negative-QTOF	splash10-0kna-5790000000-cecae4c34ec2ccac8344	2021-10-12	Wishart Lab	View Spectrum

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

2291505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025857

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 3-(2-Propylpentanoyl)-5,5-diphenylhydantoin (HMDB0245775)

MOL for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

3D MOL for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

3D SDF for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

3D-SDF for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

PDB for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

3D PDB for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

SMILES for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

INCHI for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

Structure for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

3D Structure for HMDB0245775 (3-(2-Propylpentanoyl)-5,5-diphenylhydantoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra