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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:18:26 UTC

Update Date

2021-09-26 23:11:26 UTC

HMDB ID

HMDB0256051

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-MPPI

Description

4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-mppi is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-MPPI 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


  Mrv1652309112118182D          

 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 I   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

HMDB0256051
     RDKit          3D
p-MPPI
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2755    1.3040    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.8725    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    0.3310    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    0.2086    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -0.3372   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587   -0.7607   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.6222   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -0.0884   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.0625   -0.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.4959   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1945   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.2856    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.0357    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.1673    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.7849    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.9312   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.5754   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.4431   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.3877   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    0.7893   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269    0.3791   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9415    0.9944   -3.5820 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463   -0.4553   -3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.8475   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3458    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.8095    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    1.1540    3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    0.2923    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.8656    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.1691    1.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.9475    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.7898    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.5209    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    2.0308    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.9530    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    0.5408    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -0.4349   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -1.1959   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.9716   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.3249   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.2768   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -1.5114   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -2.0648    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.2669   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.8912    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.4465    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -2.0568   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.7567    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    1.4415   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.7709   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -1.5138   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.5019    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    2.0765    3.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    0.5305    4.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.5278    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    1.6311   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.4355    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.8287    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2194    1.7647 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


  Mrv1652309112118182D          

 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 I   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>
HMDB0256051

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27IN4O2/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>
DHMLNZRDVQLQBB-UHFFFAOYSA-N

> <FORMULA>
C25H27IN4O2

> <MOLECULAR_WEIGHT>
542.421

> <EXACT_MASS>
542.11787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.225714985877985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.834139316333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.64811512073261

> <JCHEM_POLAR_SURFACE_AREA>
48.910000000000004

> <JCHEM_REFRACTIVITY>
137.25740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256051
     RDKit          3D
p-MPPI
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2755    1.3040    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.8725    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    0.3310    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    0.2086    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -0.3372   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587   -0.7607   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.6222   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -0.0884   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.0625   -0.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.4959   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1945   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.2856    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.0357    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.1673    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.7849    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.9312   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.5754   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.4431   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.3877   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    0.7893   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269    0.3791   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9415    0.9944   -3.5820 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463   -0.4553   -3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.8475   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3458    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.8095    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    1.1540    3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    0.2923    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.8656    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.1691    1.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.9475    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.7898    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.5209    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    2.0308    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.9530    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    0.5408    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -0.4349   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -1.1959   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.9716   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.3249   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.2768   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -1.5114   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -2.0648    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.2669   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.8912    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.4465    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -2.0568   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.7567    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    1.4415   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.7709   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -1.5138   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.5019    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    2.0765    3.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    0.5305    4.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.5278    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    1.6311   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.4355    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.8287    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2194    1.7647 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

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       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  I   UNK     0     -12.003  -6.930   0.000  0.00  0.00           I+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

COMPND    HMDB0256051
HETATM    1  C1  UNL     1       6.276   1.304   2.607  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.371   0.872   1.614  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.858   0.331   0.450  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.231   0.209   0.255  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.726  -0.337  -0.917  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.859  -0.761  -1.892  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.491  -0.622  -1.664  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.953  -0.088  -0.521  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.586   0.063  -0.288  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.609  -0.496  -1.203  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.461  -1.194  -0.464  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.839  -0.286   0.403  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.566  -0.036   0.203  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.478  -1.167   0.483  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.910  -0.785   0.285  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.406  -0.931  -0.999  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.668  -1.575  -1.826  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.654  -0.443  -1.512  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.555   0.388  -0.881  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.759   0.789  -1.460  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.127   0.379  -2.708  1.00  0.00           C  
HETATM   22  I1  UNL     1      -8.941   0.994  -3.582  1.00  0.00           I  
HETATM   23  C17 UNL     1      -6.246  -0.455  -3.371  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.067  -0.848  -2.800  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.640  -0.346   1.407  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.431   0.809   2.119  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.171   1.154   3.252  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.154   0.292   3.668  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.369  -0.866   2.960  1.00  0.00           C  
HETATM   30  N4  UNL     1      -4.644  -1.169   1.880  1.00  0.00           N  
HETATM   31  C24 UNL     1       1.550   0.948   0.667  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.022   0.790   0.836  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.610   0.521   3.293  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.678   2.031   3.250  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.094   1.953   2.204  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.940   0.541   1.026  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.806  -0.435  -1.062  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.243  -1.196  -2.815  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.851  -0.972  -2.484  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.109  -1.325  -1.755  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.195   0.277  -1.893  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.752  -1.511  -1.253  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.942  -2.065   0.031  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.685   0.267  -0.884  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.788   0.891   0.754  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.356  -1.447   1.555  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.330  -2.057  -0.114  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.294   0.757   0.100  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.395   1.442  -0.900  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.560  -0.771  -4.368  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.391  -1.514  -3.350  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.688   1.502   1.816  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.954   2.076   3.766  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.771   0.531   4.561  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.161  -1.528   3.320  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.358   1.631  -0.186  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.126   1.436   1.576  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.435   1.829   0.925  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.190   0.219   1.765  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

HMDB0256051
     RDKit          3D
p-MPPI
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2755    1.3040    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.8725    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    0.3310    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    0.2086    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -0.3372   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587   -0.7607   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.6222   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -0.0884   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.0625   -0.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.4959   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1945   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5500    0.9475    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.7898    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2'-Methoxyphenyl)-1-(2'-(N-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine	MeSH
4-MPPI	MeSH

Chemical Formula

C₂₅H₂₇IN₄O₂

Average Molecular Weight

542.421

Monoisotopic Molecular Weight

542.11787

IUPAC Name

4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide

Traditional Name

4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(I)C=C2)C2=CC=CC=N2)CC1

InChI Identifier

InChI=1S/C25H27IN4O2/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

DHMLNZRDVQLQBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Nitrobenzene
Phenol ether
Phenoxy compound
Nitroaromatic compound
Beta-hydroxy acid
Monocyclic benzene moiety
Pyran
Oxane
Monosaccharide
Hydroxy acid
Benzenoid
Secondary alcohol
Organic nitro compound
C-nitro compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Polyol
Organopnictogen compound
Carbonyl group
Organic salt
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic cation
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	4.2	ALOGPS
logP	4.83	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	6.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.26 m³·mol⁻¹	ChemAxon
Polarizability	52.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.387	30932474
DeepCCS	[M-H]-	212.029	30932474
DeepCCS	[M-2H]-	245.965	30932474
DeepCCS	[M+Na]+	221.192	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-MPPI	COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(I)C=C2)C2=CC=CC=N2)CC1	4315.6	Standard polar	33892256
p-MPPI	COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(I)C=C2)C2=CC=CC=N2)CC1	3740.5	Standard non polar	33892256
p-MPPI	COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(I)C=C2)C2=CC=CC=N2)CC1	4047.8	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4497

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 p-MPPI (HMDB0256051)

MOL for HMDB0256051 (p-MPPI)

3D MOL for HMDB0256051 (p-MPPI)

3D SDF for HMDB0256051 (p-MPPI)

3D-SDF for HMDB0256051 (p-MPPI)

PDB for HMDB0256051 (p-MPPI)

3D PDB for HMDB0256051 (p-MPPI)

SMILES for HMDB0256051 (p-MPPI)

INCHI for HMDB0256051 (p-MPPI)

Structure for HMDB0256051 (p-MPPI)

3D Structure for HMDB0256051 (p-MPPI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized