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Showing metabocard for p-MPPF (HMDB0244701)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:50:35 UTC
Update Date2021-09-26 22:52:37 UTC
HMDB IDHMDB0244701
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-MPPF
Descriptionp-MPPF, also known as 4-MPPF, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on p-MPPF. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-mppf is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-MPPF 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244701 (p-MPPF)

  Mrv1652309102123502D          

 32 35  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    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
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 F   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  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244701 (p-MPPF)

HMDB0244701
     RDKit          3D
p-MPPF
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.7205   -2.4578   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.5808   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.6124   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.4786    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.4863    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.3616    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    1.2341    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.2604    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.1525    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.3990   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.2582   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.1463   -0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.2376   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.4193    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.8787    0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    1.7440   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    2.8367   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    1.6323   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.6661    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    0.5764   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840    1.4829   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6892    1.4074   -1.4540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    2.4693   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    2.5236   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.4580    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.4414   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -2.7420    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -3.0909    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.1081    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -0.8555    2.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -0.8756    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.1876    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.8955   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.9158   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -3.3345   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535   -1.1545   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672    0.5993    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    2.1109    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.8951    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.0383   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.4979   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.1824   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.3407   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.7085   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.7966   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.0128    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.5004    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.0314    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -0.2253    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    3.1986   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    3.3124   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.1549   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -3.5231   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -4.1235    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -2.3785    3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.1844    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.8343    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.7440    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.8991    1.8900 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 12 31  1  0
 31 32  1  0
  8  3  1  0
 32  9  1  0
 24 18  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
M  END
Download

3D SDF for HMDB0244701 (p-MPPF)

  Mrv1652309102123502D          

 32 35  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    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
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 F   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  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244701

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(F)C=C2)C2=CC=CC=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3

> <INCHI_KEY>
YJZYDPRMWYWYCG-UHFFFAOYSA-N

> <FORMULA>
C25H27FN4O2

> <MOLECULAR_WEIGHT>
434.515

> <EXACT_MASS>
434.211804288

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64202241211425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-fluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.047896774333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.638618935504209

> <JCHEM_POLAR_SURFACE_AREA>
48.910000000000004

> <JCHEM_REFRACTIVITY>
124.11130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MPPF

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244701 (p-MPPF)

HMDB0244701
     RDKit          3D
p-MPPF
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.7205   -2.4578   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.5808   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.6124   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.4786    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.4863    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.3616    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    1.2341    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.2604    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.1525    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.3990   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.2582   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.1463   -0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.2376   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.4193    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.8787    0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    1.7440   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    2.8367   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    1.6323   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.6661    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    0.5764   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840    1.4829   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6892    1.4074   -1.4540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    2.4693   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    2.5236   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.4580    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.4414   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -2.7420    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -3.0909    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.1081    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -0.8555    2.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -0.8756    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.1876    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.8955   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.9158   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -3.3345   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535   -1.1545   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672    0.5993    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    2.1109    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.8951    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.0383   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.4979   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.1824   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.3407   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.7085   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.7966   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.0128    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.5004    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.0314    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -0.2253    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    3.1986   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    3.3124   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.1549   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -3.5231   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -4.1235    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -2.3785    3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.1844    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.8343    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.7440    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.8991    1.8900 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 12 31  1  0
 31 32  1  0
  8  3  1  0
 32  9  1  0
 24 18  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
M  END
Download

PDB for HMDB0244701 (p-MPPF)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0     -12.003  -6.930   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END
Download

3D PDB for HMDB0244701 (p-MPPF)

COMPND    HMDB0244701
HETATM    1  C1  UNL     1       5.720  -2.458  -1.565  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.809  -1.581  -0.974  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.204  -0.612  -0.068  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.547  -0.479   0.292  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.932   0.486   1.195  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.044   1.362   1.789  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.718   1.234   1.437  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.330   0.260   0.525  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.933   0.152   0.155  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.525   0.399  -1.207  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.243  -0.258  -1.615  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.225  -0.146  -0.577  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.023   1.238  -0.246  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.047   1.419   0.804  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.378   0.879   0.432  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.247   1.744  -0.226  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.714   2.837  -0.689  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.666   1.632  -0.486  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.479   0.666   0.056  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.851   0.576  -0.263  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.384   1.483  -1.138  1.00  0.00           C  
HETATM   22  F1  UNL     1      -8.689   1.407  -1.454  1.00  0.00           F  
HETATM   23  C17 UNL     1      -6.614   2.469  -1.708  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.287   2.524  -1.374  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.698  -0.458   0.794  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.895  -1.441  -0.182  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.184  -2.742   0.158  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.281  -3.091   1.486  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.083  -2.108   2.427  1.00  0.00           C  
HETATM   30  N4  UNL     1      -2.805  -0.856   2.069  1.00  0.00           N  
HETATM   31  C24 UNL     1       0.780  -0.876   0.559  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.960  -0.188   1.147  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.466  -2.896  -0.867  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.256  -1.916  -2.373  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.153  -3.334  -1.987  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.254  -1.154  -0.164  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.967   0.599   1.479  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.372   2.111   2.494  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.975   1.895   1.874  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.338  -0.038  -1.863  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.525   1.498  -1.415  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.928   0.182  -2.570  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.433  -1.341  -1.764  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.424   1.709  -1.187  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.895   1.797  -0.010  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.757   1.013   1.797  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.211   2.500   0.976  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.081  -0.031   0.758  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.404  -0.225   0.221  1.00  0.00           H  
HETATM   50  H18 UNL     1      -7.044   3.199  -2.415  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.695   3.312  -1.839  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.817  -1.155  -1.217  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.341  -3.523  -0.562  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.510  -4.124   1.763  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.158  -2.378   3.489  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.050  -1.184   1.300  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.168  -1.834   0.097  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.614   0.744   1.644  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.404  -0.899   1.890  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10   32
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   31
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   25
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   23
CONECT   23   24   24   50
CONECT   24   51
CONECT   25   26   26   30
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   54
CONECT   29   30   30   55
CONECT   31   32   56   57
CONECT   32   58   59
END
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SMILES for HMDB0244701 (p-MPPF)

COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(F)C=C2)C2=CC=CC=N2)CC1
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INCHI for HMDB0244701 (p-MPPF)

InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2' Methoxyphenyl)-1-(2'-(N-(2''-pyridinyl)-4-fluorobenzamido)ethyl)piperazineHMDB
4-MPPFHMDB
Chemical FormulaC25H27FN4O2
Average Molecular Weight434.515
Monoisotopic Molecular Weight434.211804288
IUPAC Name4-fluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide
Traditional NameMPPF
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(F)C=C2)C2=CC=CC=N2)CC1
InChI Identifier
InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
InChI KeyYJZYDPRMWYWYCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • Phenylpiperazine
  • N-arylpiperazine
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Aminophenyl ether
  • Methoxyaniline
  • Benzoic acid or derivatives
  • Benzamide
  • Methoxybenzene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Phenol ether
  • Anisole
  • Benzoyl
  • Phenoxy compound
  • Tertiary aliphatic/aromatic amine
  • Alkyl aryl ether
  • Halobenzene
  • N-alkylpiperazine
  • Fluorobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid or derivatives
  • Carboxamide group
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Organooxygen compound
  • Organohalogen compound
  • Organic nitrogen compound
  • Organofluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5036223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMPPF
METLIN IDNot Available
PubChem Compound6603915
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]