Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:19:05 UTC

Update Date

2021-09-26 23:09:09 UTC

HMDB ID

HMDB0254843

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Monepantel

Description

N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulfanyl]benzamide belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively. N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulfanyl]benzamide is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Monepantel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monepantel 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

  Mrv1652306031606382D          

 32 33  0  0  0  0            999 V2000
   -6.1283    5.8855    0.0000 C   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
   -7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   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
   -4.2868    4.1250    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
   -5.3033    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    8.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    9.7895    0.0000 F   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
   -4.8908    8.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27  9  3  0  0  0  0
 28 10  3  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 17  2  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  0  0  0  0
 32 14  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0254843
     RDKit          3D
Monepantel
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.7692   -1.8991    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.4320    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2884    2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.8821    3.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.1242    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.0661    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3183   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.9297   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    1.3090   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355    1.9451   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    2.4496   -4.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    1.0553   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    0.4415   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630    0.0643    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -0.5968    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8415    1.7761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -0.7616    2.2223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.2133    2.7466 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2375    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.6646    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.2184    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.4909    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.1976   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.3390   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.2052   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0352   -0.5678 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    0.9153   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    0.1939   -3.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    2.1868   -1.9625 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190    1.0603   -2.4235 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.9009    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -1.0410    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -2.5122    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -2.1054    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.2045    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.4117   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.1912   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.1245   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    1.3413   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683    0.2398    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.2040   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.6522   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.8874   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.3441    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.5856    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 14  7  1  0
 32 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 31 44  1  0
 32 45  1  0
M  END

  Mrv1652306031606382D          

 32 33  0  0  0  0            999 V2000
   -6.1283    5.8855    0.0000 C   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
   -7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   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
   -4.2868    4.1250    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
   -5.3033    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    8.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    9.7895    0.0000 F   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
   -4.8908    8.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27  9  3  0  0  0  0
 28 10  3  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 17  2  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  0  0  0  0
 32 14  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254843

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)

> <INCHI_KEY>
WTERNLDOAPYGJD-UHFFFAOYSA-N

> <FORMULA>
C20H13F6N3O2S

> <MOLECULAR_WEIGHT>
473.39

> <EXACT_MASS>
473.063266823

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.488050193785206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulfanyl]benzamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.574937019

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227780039999224

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6052021391916784

> <JCHEM_POLAR_SURFACE_AREA>
85.91000000000001

> <JCHEM_REFRACTIVITY>
104.78860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monepantel

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254843
     RDKit          3D
Monepantel
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.7692   -1.8991    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.4320    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2884    2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.8821    3.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.1242    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.0661    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3183   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.9297   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    1.3090   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355    1.9451   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    2.4496   -4.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    1.0553   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    0.4415   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630    0.0643    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -0.5968    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8415    1.7761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -0.7616    2.2223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.2133    2.7466 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2375    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.6646    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.2184    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.4909    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.1976   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.3390   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.2052   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0352   -0.5678 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    0.9153   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    0.1939   -3.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    2.1868   -1.9625 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190    1.0603   -2.4235 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.9009    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -1.0410    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -2.5122    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -2.1054    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.2045    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.4117   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.1912   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.1245   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    1.3413   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683    0.2398    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.2040   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.6522   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.8874   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.3441    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.5856    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 14  7  1  0
 32 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 31 44  1  0
 32 45  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0     -11.439  10.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.899  13.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  16.940   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -6.668  13.090   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -8.208  11.550   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -5.128  11.550   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0     -20.005  16.170   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0     -17.902  15.606   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0     -19.442  18.274   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -9.129  14.987   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -12.003  13.090   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0     -17.338  17.710   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2    7   12                                                       
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7    2   15                                                       
CONECT    8   12   16                                                       
CONECT    9   12   27                                                       
CONECT   10   18   28                                                       
CONECT   11   18   31                                                       
CONECT   12    2    8    9                                                  
CONECT   13    3    4   17                                                  
CONECT   14    5    6   32                                                  
CONECT   15    7   16   19                                                  
CONECT   16    8   15   31                                                  
CONECT   17   13   29   30                                                  
CONECT   18    1   10   11   29                                             
CONECT   19   15   21   22   23                                             
CONECT   20   24   25   26   32                                             
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   17   18                                                       
CONECT   30   17                                                            
CONECT   31   11   16                                                       
CONECT   32   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0254843
HETATM    1  C1  UNL     1      -0.769  -1.899   1.269  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.527  -0.432   1.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.612   0.288   2.312  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.679   0.882   3.318  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.518   0.124   0.017  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.807  -0.066   0.526  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.964   0.318  -0.141  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.907   0.930  -1.383  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.059   1.309  -2.040  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.035   1.945  -3.329  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.028   2.450  -4.389  1.00  0.00           N  
HETATM   12  C9  UNL     1      -6.261   1.055  -1.411  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.324   0.441  -0.163  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.163   0.064   0.488  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.192  -0.597   1.829  1.00  0.00           C  
HETATM   16  F1  UNL     1      -4.606  -1.841   1.776  1.00  0.00           F  
HETATM   17  F2  UNL     1      -6.499  -0.762   2.222  1.00  0.00           F  
HETATM   18  F3  UNL     1      -4.563   0.213   2.747  1.00  0.00           F  
HETATM   19  N3  UNL     1       0.834  -0.238   0.524  1.00  0.00           N  
HETATM   20  C13 UNL     1       1.936  -0.665   1.296  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.742  -1.218   2.443  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.301  -0.491   0.819  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.613   0.198  -0.322  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.938   0.339  -0.748  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.985  -0.205  -0.042  1.00  0.00           C  
HETATM   26  S1  UNL     1       7.678  -0.035  -0.568  1.00  0.00           S  
HETATM   27  C18 UNL     1       7.775   0.915  -2.089  1.00  0.00           C  
HETATM   28  F4  UNL     1       7.177   0.194  -3.100  1.00  0.00           F  
HETATM   29  F5  UNL     1       7.234   2.187  -1.963  1.00  0.00           F  
HETATM   30  F6  UNL     1       9.119   1.060  -2.424  1.00  0.00           F  
HETATM   31  C19 UNL     1       5.681  -0.901   1.110  1.00  0.00           C  
HETATM   32  C20 UNL     1       4.375  -1.041   1.530  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.084  -2.512   0.908  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.900  -2.105   2.336  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.696  -2.205   0.751  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.328  -0.412  -0.931  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.255   1.191  -0.156  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.955   1.124  -1.868  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.180   1.341  -1.902  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.268   0.240   0.335  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.996   0.204  -0.396  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.847   0.652  -0.926  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.175   0.887  -1.655  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.497  -1.344   1.691  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.107  -1.586   2.436  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    5   19
CONECT    3    4    4    4
CONECT    5    6   36   37
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   38
CONECT    9   10   12   12
CONECT   10   11   11   11
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15
CONECT   15   16   17   18
CONECT   19   20   41
CONECT   20   21   21   22
CONECT   22   23   23   32
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26   31
CONECT   26   27
CONECT   27   28   29   30
CONECT   31   32   32   44
CONECT   32   45
END

HMDB0254843
     RDKit          3D
Monepantel
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.7692   -1.8991    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.4320    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2884    2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.8821    3.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.1242    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.0661    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3183   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.9297   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    1.3090   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355    1.9451   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    2.4496   -4.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    1.0553   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    0.4415   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630    0.0643    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -0.5968    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8415    1.7761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -0.7616    2.2223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.2133    2.7466 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2375    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.6646    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.2184    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.4909    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.1976   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.3390   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.2052   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -0.0352   -0.5678 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    0.9153   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    0.1939   -3.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    2.1868   -1.9625 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190    1.0603   -2.4235 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -0.9009    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -1.0410    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -2.5122    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -2.1054    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.2045    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.4117   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.1912   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.1245   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    1.3413   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683    0.2398    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.2040   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.6522   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.8874   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.3441    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.5856    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 14  7  1  0
 32 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 31 44  1  0
 32 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulphanyl]benzamide	Generator

Chemical Formula

C₂₀H₁₃F₆N₃O₂S

Average Molecular Weight

473.39

Monoisotopic Molecular Weight

473.063266823

IUPAC Name

N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulfanyl]benzamide

Traditional Name

monepantel

CAS Registry Number

Not Available

SMILES

CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N

InChI Identifier

InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)

InChI Key

WTERNLDOAPYGJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-sulfanylbenzoic acids and derivatives

Alternative Parents

Substituents

Trifluoromethylbenzene
P-sulfanylbenzoic acid or derivatives
Benzamide
Phenoxy compound
Aryl thioether
Benzonitrile
Benzoyl
Phenol ether
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Trihalomethane
Carboxamide group
Secondary carboxylic acid amide
Carbonitrile
Nitrile
Ether
Thioether
Carboxylic acid derivative
Sulfenyl compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (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	4.04	ALOGPS
logP	5.57	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	39.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.679	30932474
DeepCCS	[M-H]-	193.284	30932474
DeepCCS	[M-2H]-	226.177	30932474
DeepCCS	[M+Na]+	201.592	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monepantel	CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N	3228.8	Standard polar	33892256
Monepantel	CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N	2844.4	Standard non polar	33892256
Monepantel	CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N	2671.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monepantel,1TMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C	2764.6	Semi standard non polar	33892256
Monepantel,1TMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C	2593.1	Standard non polar	33892256
Monepantel,1TMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C	3512.7	Standard polar	33892256
Monepantel,1TBDMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2942.8	Semi standard non polar	33892256
Monepantel,1TBDMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2779.0	Standard non polar	33892256
Monepantel,1TBDMS,isomer #1	CC(C#N)(COC1=CC(C#N)=CC=C1C(F)(F)F)N(C(=O)C1=CC=C(SC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3525.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monepantel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0090200000-85fdf3aa381faf068179	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monepantel 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 - Monepantel 10V, Positive-QTOF	splash10-0fk9-0040900000-10681d49a0a08b72121e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 20V, Positive-QTOF	splash10-0udi-2090200000-0e6175108ddda4833485	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 40V, Positive-QTOF	splash10-0udi-8590000000-b7b6cf8d1277999c4a8c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 10V, Negative-QTOF	splash10-00di-0010900000-996f20d6773a1b6179b8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 20V, Negative-QTOF	splash10-00di-0660900000-ebcca41f393b3540926c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 40V, Negative-QTOF	splash10-0ufu-8920000000-820cc3ba8fbe363781e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 10V, Positive-QTOF	splash10-00di-0050900000-e9487bbea1e671b994f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 20V, Positive-QTOF	splash10-0f7a-0090000000-94af8c08f3d86d07d3b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 40V, Positive-QTOF	splash10-0udi-1190000000-28c777ffa209eb460081	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 10V, Negative-QTOF	splash10-00di-0000900000-eb63d8e376d8216e4b9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 20V, Negative-QTOF	splash10-00di-0340900000-600a93174998d8aa05db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monepantel 40V, Negative-QTOF	splash10-00b9-1960000000-a9fd4d62ed33e0a3aee9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11454275

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 Monepantel (HMDB0254843)

MOL for HMDB0254843 (Monepantel)

3D MOL for HMDB0254843 (Monepantel)

3D SDF for HMDB0254843 (Monepantel)

3D-SDF for HMDB0254843 (Monepantel)

PDB for HMDB0254843 (Monepantel)

3D PDB for HMDB0254843 (Monepantel)

SMILES for HMDB0254843 (Monepantel)

INCHI for HMDB0254843 (Monepantel)

Structure for HMDB0254843 (Monepantel)

3D Structure for HMDB0254843 (Monepantel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra