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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:02:59 UTC

Update Date

2021-09-26 23:12:16 UTC

HMDB ID

HMDB0256535

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Picotamide

Description

Picotamide, also known as plactidil, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on Picotamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picotamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picotamide 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

  Mrv1652306231722392D          

 28 30  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -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
   -2.8579   -1.6500    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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -3.5724    2.0625    0.0000 N   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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
   -0.7145   -5.3625    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
   -1.4289   -6.6000    0.0000 N   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
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0256535
     RDKit          3D
Picotamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.1036   -3.8115    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.7881    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4318    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.1238    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.7720    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.7405    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.4166    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.8164    0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.6658   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2911   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.8499   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.7353    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    1.8999    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    3.1449    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    3.2354   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    2.1166   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.0673   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.4027   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.6169   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.3327   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.7839   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.0789   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    1.3439   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.4652   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.6612   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.7101    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.6004    0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    1.4457    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -3.5929    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -3.8692    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -4.8082    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -3.9323    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.3438    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -0.3536   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.0487   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -1.1915   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -0.2298    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.8539    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.0519    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.2114   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.2390   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.5071   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3787   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.2382   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.5010   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.5563   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.6331    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.5572    0.3903 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  3  1  0
 28 23  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

  Mrv1652306231722392D          

 28 30  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -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
   -2.8579   -1.6500    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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -3.5724    2.0625    0.0000 N   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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
   -0.7145   -5.3625    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
   -1.4289   -6.6000    0.0000 N   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
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256535

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)

> <INCHI_KEY>
KYWCWBXGRWWINE-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O3

> <MOLECULAR_WEIGHT>
376.416

> <EXACT_MASS>
376.15354052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25690195436823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N1,N3-bis[(pyridin-3-yl)methyl]benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9778086510000005

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.94909402198147

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44477650976723

> <JCHEM_PKA_STRONGEST_BASIC>
5.1171479180514545

> <JCHEM_POLAR_SURFACE_AREA>
93.21

> <JCHEM_REFRACTIVITY>
105.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picotamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256535
     RDKit          3D
Picotamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.1036   -3.8115    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.7881    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4318    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.1238    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.7720    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.7405    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.4166    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.8164    0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.6658   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2911   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.8499   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.7353    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    1.8999    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    3.1449    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    3.2354   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    2.1166   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.0673   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.4027   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.6169   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.3327   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.7839   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.0789   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    1.3439   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.4652   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.6612   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.7101    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.6004    0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    1.4457    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -3.5929    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -3.8692    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -4.8082    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -3.9323    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.3438    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -0.3536   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.0487   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -1.1915   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -0.2298    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.8539    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.0519    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.2114   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.2390   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.5071   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3787   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.2382   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.5010   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.5563   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.6331    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.5572    0.3903 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  3  1  0
 28 23  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+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   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0256535
HETATM    1  C1  UNL     1       3.104  -3.812   1.507  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.620  -2.788   0.696  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.293  -2.432   0.525  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.294  -3.124   1.198  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.000  -2.772   1.028  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.393  -1.740   0.203  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.805  -1.417   0.075  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.605  -1.816   0.957  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.262  -0.666  -1.022  1.00  0.00           N  
HETATM   10  C7  UNL     1      -4.643  -0.291  -1.231  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.957   0.850  -0.342  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.548   0.735   0.901  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.774   1.900   1.605  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.432   3.145   1.106  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.857   3.235  -0.108  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.624   2.117  -0.818  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.403  -1.067  -0.454  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.964  -1.403  -0.304  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.930  -0.617  -1.049  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.477   0.333  -1.792  1.00  0.00           O  
HETATM   21  N3  UNL     1       3.310  -0.784  -1.044  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.206   0.079  -1.837  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.311   1.344  -1.098  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.643   2.465  -1.512  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.739   3.661  -0.805  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.520   3.710   0.327  1.00  0.00           C  
HETATM   27  N4  UNL     1       5.163   2.600   0.709  1.00  0.00           N  
HETATM   28  C21 UNL     1       5.076   1.446   0.035  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.173  -3.593   1.800  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.562  -3.869   2.478  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.093  -4.808   1.015  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.633  -3.932   1.841  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.764  -3.344   1.578  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.563  -0.354  -1.745  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.847  -0.049  -2.299  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.285  -1.191  -0.999  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.810  -0.230   1.275  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.234   1.854   2.583  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.611   4.052   1.658  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.157   2.211  -1.803  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.670  -0.239  -1.116  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.797  -1.507  -0.497  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.176  -0.379  -2.021  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.701   0.238  -2.829  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.006   2.501  -2.406  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.209   4.556  -1.130  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.621   4.633   0.913  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.625   0.557   0.390  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   17
CONECT    7    8    8    9
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16
CONECT   16   40
CONECT   17   18   18   41
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   42
CONECT   22   23   43   44
CONECT   23   24   24   28
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   27   47
CONECT   27   28   28
CONECT   28   48
END

HMDB0256535
     RDKit          3D
Picotamide
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.1036   -3.8115    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.7881    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4318    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.1238    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.7720    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.7405    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.4166    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.8164    0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.6658   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2911   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.8499   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.7353    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    1.8999    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    3.1449    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    3.2354   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    2.1166   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.0673   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.4027   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.6169   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.3327   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.7839   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.0789   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    1.3439   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.4652   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.6612   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.7101    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.6004    0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    1.4457    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -3.5929    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -3.8692    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -4.8082    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -3.9323    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.3438    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -0.3536   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.0487   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -1.1915   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -0.2298    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.8539    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.0519    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.2114   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.2390   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.5071   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3787   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.2382   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.5010   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.5563   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.6331    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.5572    0.3903 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  3  1  0
 28 23  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Plactidil	Kegg
4-Methoxy-N1,N3-bis[(pyridin-3-yl)methyl]benzene-1,3-dicarboximidate	HMDB

Chemical Formula

C₂₁H₂₀N₄O₃

Average Molecular Weight

376.416

Monoisotopic Molecular Weight

376.15354052

IUPAC Name

4-methoxy-N1,N3-bis[(pyridin-3-yl)methyl]benzene-1,3-dicarboxamide

Traditional Name

picotamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1

InChI Identifier

InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)

InChI Key

KYWCWBXGRWWINE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256535)

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	1.04	ALOGPS
logP	0.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.38 m³·mol⁻¹	ChemAxon
Polarizability	39.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.82	30932474
DeepCCS	[M-H]-	185.462	30932474
DeepCCS	[M-2H]-	219.547	30932474
DeepCCS	[M+Na]+	194.775	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picotamide	COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1	4358.5	Standard polar	33892256
Picotamide	COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1	3365.8	Standard non polar	33892256
Picotamide	COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1	3849.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Picotamide,1TMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	3716.1	Semi standard non polar	33892256
Picotamide,1TMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	3299.0	Standard non polar	33892256
Picotamide,1TMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	4600.1	Standard polar	33892256
Picotamide,1TMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	3651.6	Semi standard non polar	33892256
Picotamide,1TMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	3270.4	Standard non polar	33892256
Picotamide,1TMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	4598.0	Standard polar	33892256
Picotamide,2TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	3470.7	Semi standard non polar	33892256
Picotamide,2TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	3123.7	Standard non polar	33892256
Picotamide,2TMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C	4309.1	Standard polar	33892256
Picotamide,1TBDMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3972.3	Semi standard non polar	33892256
Picotamide,1TBDMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3446.1	Standard non polar	33892256
Picotamide,1TBDMS,isomer #1	COC1=CC=C(C(=O)NCC2=CC=CN=C2)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	4624.6	Standard polar	33892256
Picotamide,1TBDMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	3937.5	Semi standard non polar	33892256
Picotamide,1TBDMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	3419.5	Standard non polar	33892256
Picotamide,1TBDMS,isomer #2	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1	4621.1	Standard polar	33892256
Picotamide,2TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3999.4	Semi standard non polar	33892256
Picotamide,2TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3409.4	Standard non polar	33892256
Picotamide,2TBDMS,isomer #1	COC1=CC=C(C(=O)N(CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C	4387.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Picotamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-7491000000-68ecb8548a5d78fdd767	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picotamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 10V, Positive-QTOF	splash10-004i-0229000000-1f539f4e5a4e327a5c61	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 20V, Positive-QTOF	splash10-0aor-1796000000-dfbe77b9a70ae1315fca	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 40V, Positive-QTOF	splash10-052r-3930000000-749471382dba085416e2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 10V, Negative-QTOF	splash10-004i-0019000000-6ea8d6ce65b736a4b341	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 20V, Negative-QTOF	splash10-004i-1249000000-4fbde0f7ff3a6233476e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picotamide 40V, Negative-QTOF	splash10-004i-9651000000-84c575afda0a6cb4556a	2017-07-26	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

DB13327

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Picotamide

METLIN ID

Not Available

PubChem Compound

4814

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 Picotamide (HMDB0256535)

MOL for HMDB0256535 (Picotamide)

3D MOL for HMDB0256535 (Picotamide)

3D SDF for HMDB0256535 (Picotamide)

3D-SDF for HMDB0256535 (Picotamide)

PDB for HMDB0256535 (Picotamide)

3D PDB for HMDB0256535 (Picotamide)

SMILES for HMDB0256535 (Picotamide)

INCHI for HMDB0256535 (Picotamide)

Structure for HMDB0256535 (Picotamide)

3D Structure for HMDB0256535 (Picotamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra