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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:56 UTC

Update Date

2021-09-26 23:12:22 UTC

HMDB ID

HMDB0256592

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pirenperone

Description

3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one 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 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pirenperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pirenperone 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


  Mrv1572004221604392D          

 29 32  0  0  0  0            999 V2000
    4.2868    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  4  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
M  END

HMDB0256592
     RDKit          3D
Pirenperone
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2325   -0.6865    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -0.5536    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.3316    1.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.2370    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.0133    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.0934    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -0.0291   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.2501   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.3518   -0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.5680   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.6809   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.6685   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8917   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.3896   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.1917   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.4954   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.7201   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.8384   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    1.0842    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386    1.9125    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4572    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.7901    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.2168    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -0.7027    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9431   -1.2651    1.4445 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -1.0265    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4537   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.5553   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7445   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.9508    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.2121    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.6098    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.0772    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    0.2665    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    0.0506   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.3497   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.6020   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.3750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.1165   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9136   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2999   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.6233   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.3048    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.7744   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.2014   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929    1.5025    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.4464    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -1.7432   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.7408   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.9597   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.1797    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.6963    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.7617   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  2  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv1572004221604392D          

 29 32  0  0  0  0            999 V2000
    4.2868    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  4  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256592

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3

> <INCHI_KEY>
HXCNRYXBZNHDNE-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O2

> <MOLECULAR_WEIGHT>
393.462

> <EXACT_MASS>
393.185255188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48303032906489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.8223776886666654

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.567078058161723

> <JCHEM_PKA_STRONGEST_BASIC>
8.021590372402148

> <JCHEM_POLAR_SURFACE_AREA>
52.98

> <JCHEM_REFRACTIVITY>
113.77719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirenperone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256592
     RDKit          3D
Pirenperone
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2325   -0.6865    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -0.5536    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.3316    1.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.2370    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.0133    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.0934    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -0.0291   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.2501   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.3518   -0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.5680   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.6809   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.6685   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8917   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.3896   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.1917   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.4954   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.7201   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.8384   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    1.0842    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386    1.9125    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4572    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.7901    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.2168    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -0.7027    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9431   -1.2651    1.4445 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -1.0265    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4537   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.5553   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7445   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.9508    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.2121    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.6098    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.0772    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    0.2665    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    0.0506   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.3497   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.6020   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.3750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.1165   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9136   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2999   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.6233   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.3048    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.7744   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.2014   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929    1.5025    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.4464    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -1.7432   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.7408   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.9597   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.1797    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.6963    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.7617   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  2  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      13.337  15.400   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   21                                                       
CONECT    5    7   17                                                       
CONECT    6    8   17                                                       
CONECT    7    5   19                                                       
CONECT    8    6   19                                                       
CONECT    9   13   18                                                       
CONECT   10   14   18                                                       
CONECT   11   15   20                                                       
CONECT   12    3   27                                                       
CONECT   13    9   26                                                       
CONECT   14   10   26                                                       
CONECT   15   11   26                                                       
CONECT   16    1   20   25                                                  
CONECT   17    5    6   22                                                  
CONECT   18    9   10   22                                                  
CONECT   19    7    8   24                                                  
CONECT   20   11   16   23                                                  
CONECT   21    4   25   27                                                  
CONECT   22   17   18   28                                                  
CONECT   23   20   27   29                                                  
CONECT   24   19                                                            
CONECT   25   16   21                                                       
CONECT   26   13   14   15                                                  
CONECT   27   12   21   23                                                  
CONECT   28   22                                                            
CONECT   29   23                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0256592
HETATM    1  C1  UNL     1       2.233  -0.687   1.933  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.333  -0.554   0.936  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.613  -0.332   1.372  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.618  -0.237   0.482  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.919  -0.013   0.909  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.994   0.093   0.065  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.772  -0.029  -1.308  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.480  -0.250  -1.713  1.00  0.00           C  
HETATM    9  N2  UNL     1       5.430  -0.352  -0.851  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.205  -0.568  -1.331  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.982  -0.681  -2.557  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.149  -0.669  -0.417  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.777  -0.892  -0.947  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.012   0.390  -0.994  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.347   0.192  -1.514  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.959   1.495  -1.576  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.768   1.720  -0.328  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.015   0.838  -0.502  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.914   1.084   0.623  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.539   1.913   1.523  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.202   0.457   0.794  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.951   0.790   1.922  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.184   0.217   2.128  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.734  -0.703   1.245  1.00  0.00           C  
HETATM   25  F1  UNL     1      -8.943  -1.265   1.444  1.00  0.00           F  
HETATM   26  C20 UNL     1      -6.990  -1.026   0.136  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.747  -0.454  -0.080  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.545  -0.555  -0.675  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.068  -0.745  -0.701  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.722  -0.951   2.925  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.648   0.212   2.103  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.614  -1.610   1.721  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.057   0.077   1.979  1.00  0.00           H  
HETATM   34  H5  UNL     1       9.004   0.266   0.393  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.609   0.051  -1.997  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.280  -0.350  -2.784  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.248  -1.602  -0.268  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.790  -1.375  -1.940  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.565   1.117  -1.655  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.894   0.914  -0.031  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.197   2.300  -1.640  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.620   1.623  -2.451  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.216   1.305   0.538  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.078   2.774  -0.197  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.510   1.201  -1.445  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.593   1.502   2.661  1.00  0.00           H  
HETATM   47  H18 UNL     1      -7.797   0.446   2.986  1.00  0.00           H  
HETATM   48  H19 UNL     1      -7.361  -1.743  -0.598  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.215  -0.741  -0.969  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.970  -0.960  -1.642  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.982  -1.180   0.126  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.647  -0.696   0.322  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.854  -1.762  -1.085  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   12   12
CONECT    3    4    4
CONECT    4    5    9
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   29
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   28   45
CONECT   19   20   20   21
CONECT   21   22   22   27
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   50   51
CONECT   29   52   53
END

HMDB0256592
     RDKit          3D
Pirenperone
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2325   -0.6865    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -0.5536    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.3316    1.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.2370    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.0133    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.0934    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -0.0291   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.2501   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.3518   -0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.5680   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.6809   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.6685   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8917   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.3896   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.1917   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.4954   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.7201   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.8384   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    1.0842    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386    1.9125    1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4572    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.7901    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.2168    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -0.7027    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9431   -1.2651    1.4445 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -1.0265    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4537   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.5553   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7445   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.9508    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.2121    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.6098    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.0772    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    0.2665    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    0.0506   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.3497   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.6020   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.3750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.1165   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9136   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2999   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    1.6233   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.3048    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.7744   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.2014   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929    1.5025    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.4464    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -1.7432   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.7408   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -0.9597   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.1797    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.6963    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.7617   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  2  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
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 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
R-47465Pirenperone	ChEMBL
3-(2-(4-(4-Fluorobenzoyl)piperidino)ethyl)-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one	MeSH
Pirenperone	MeSH

Chemical Formula

C₂₃H₂₄FN₃O₂

Average Molecular Weight

393.462

Monoisotopic Molecular Weight

393.185255188

IUPAC Name

3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

pirenperone

CAS Registry Number

Not Available

SMILES

CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1

InChI Identifier

InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3

InChI Key

HXCNRYXBZNHDNE-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
Pyridopyrimidine
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Pyrimidone
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Piperidine
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
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)

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	3.14	ALOGPS
logP	2.82	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.57	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.78 m³·mol⁻¹	ChemAxon
Polarizability	42.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	193.523	30932474
DeepCCS	[M-H]-	191.165	30932474
DeepCCS	[M-2H]-	225.143	30932474
DeepCCS	[M+Na]+	200.877	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pirenperone	CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1	3968.3	Standard polar	33892256
Pirenperone	CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1	3369.9	Standard non polar	33892256
Pirenperone	CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1	3410.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pirenperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2950000000-b51695a2ab92604de5ba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pirenperone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pirenperone 35V, Positive-QTOF	splash10-000i-0902000000-a9701f5697e9d6603881	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 10V, Positive-QTOF	splash10-0006-0119000000-bb1b433d42c2724291c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 20V, Positive-QTOF	splash10-007d-0984000000-d3cd90e8e678ac7206e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 40V, Positive-QTOF	splash10-000i-1900000000-c3a7126d39f7d50e203f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 10V, Negative-QTOF	splash10-0006-0009000000-0327c7b23e76c180ff36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 20V, Negative-QTOF	splash10-052f-1459000000-694caa1c8d3e9f7c1966	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pirenperone 40V, Negative-QTOF	splash10-0a4j-4930000000-cc91e7a0514abf8f678c	2016-08-03	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

4681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pirenperone (HMDB0256592)

MOL for HMDB0256592 (Pirenperone)

3D MOL for HMDB0256592 (Pirenperone)

3D SDF for HMDB0256592 (Pirenperone)

3D-SDF for HMDB0256592 (Pirenperone)

PDB for HMDB0256592 (Pirenperone)

3D PDB for HMDB0256592 (Pirenperone)

SMILES for HMDB0256592 (Pirenperone)

INCHI for HMDB0256592 (Pirenperone)

Structure for HMDB0256592 (Pirenperone)

3D Structure for HMDB0256592 (Pirenperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra