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Showing metabocard for Morantel (HMDB0254882)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:21:34 UTC
Update Date2021-09-26 23:09:16 UTC
HMDB IDHMDB0254882
Secondary Accession NumbersNone
Metabolite Identification
Common NameMorantel
DescriptionMorantel belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review a significant number of articles have been published on Morantel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Morantel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morantel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254882 (Morantel)

  Mrv1652309112116212D          

 15 16  0  0  0  0            999 V2000
    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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  7  3  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254882 (Morantel)

HMDB0254882
     RDKit          3D
Morantel
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3236    0.5798   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0859   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.4140   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.0113    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.0906    1.6664 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.3708    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.1165   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -0.4873    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.3526    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.7331    1.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.5743    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    0.7157    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.1078   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.1751   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1628   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.3302   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.1062   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -0.2144   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2351   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -1.3488    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.3635   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.9596    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.5946    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -1.4128    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    1.5108    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.7000    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.1340    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    1.1722   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.0357   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.7452   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.4406   -2.2258 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  2  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END
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3D SDF for HMDB0254882 (Morantel)

  Mrv1652309112116212D          

 15 16  0  0  0  0            999 V2000
    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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  7  3  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254882

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCN=C1C=CC1=C(C)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3

> <INCHI_KEY>
NVEPPWDVLBMNMB-UHFFFAOYSA-N

> <FORMULA>
C12H16N2S

> <MOLECULAR_WEIGHT>
220.33

> <EXACT_MASS>
220.103419697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.36341731391355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4769709146666665

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.713252084388635

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
66.85480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254882 (Morantel)

HMDB0254882
     RDKit          3D
Morantel
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3236    0.5798   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0859   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.4140   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.0113    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.0906    1.6664 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.3708    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.1165   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -0.4873    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.3526    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.7331    1.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.5743    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    0.7157    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.1078   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.1751   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1628   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.3302   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.1062   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -0.2144   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2351   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -1.3488    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.3635   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.9596    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.5946    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -1.4128    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    1.5108    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.7000    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.1340    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    1.1722   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.0357   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.7452   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.4406   -2.2258 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  2  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END
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PDB for HMDB0254882 (Morantel)

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.437  -6.990   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.378  -5.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.698  -3.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.163  -3.067   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.483  -1.561   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.947  -1.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.092  -2.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.772  -3.622   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.307  -4.098   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.987  -5.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0254882 (Morantel)

COMPND    HMDB0254882
HETATM    1  C1  UNL     1       3.324   0.580  -1.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.496  -0.086  -0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.697  -0.414  -0.000  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.737  -1.011   1.234  1.00  0.00           C  
HETATM    5  S1  UNL     1       3.088  -1.091   1.666  1.00  0.00           S  
HETATM    6  C5  UNL     1       2.407  -0.371   0.281  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.973  -0.116  -0.014  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.111  -0.487   0.896  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.321  -0.353   0.845  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.103  -0.733   1.824  1.00  0.00           N  
HETATM   11  C9  UNL     1      -3.542  -0.574   1.722  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.922   0.716   1.039  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.051   1.108  -0.102  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.943   0.175  -0.298  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.567  -0.163  -1.647  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.504   1.330  -1.776  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.235   1.106  -2.143  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.123  -0.214  -2.589  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.664  -0.235  -0.529  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.633  -1.349   1.790  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.745   0.364  -0.949  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.512  -0.960   1.805  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.957  -0.595   2.746  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.985  -1.413   1.148  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.885   1.511   1.819  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.985   0.700   0.695  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.671   2.134   0.063  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.659   1.172  -1.041  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.930  -1.036  -1.759  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.213   0.745  -2.173  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.514  -0.441  -2.226  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    6    6
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6
CONECT    6    7
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   15
CONECT   15   29   30   31
END
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SMILES for HMDB0254882 (Morantel)

CN1CCCN=C1C=CC1=C(C)C=CS1
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INCHI for HMDB0254882 (Morantel)

InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3
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SynonymsNot Available
Chemical FormulaC12H16N2S
Average Molecular Weight220.33
Monoisotopic Molecular Weight220.103419697
IUPAC Name1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine
Traditional Name1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine
CAS Registry NumberNot Available
SMILES
CN1CCCN=C1C=CC1=C(C)C=CS1
InChI Identifier
InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3
InChI KeyNVEPPWDVLBMNMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHydropyrimidines
Alternative Parents
Substituents
  • Hydropyrimidine
  • 1,4,5,6-tetrahydropyrimidine
  • Imidolactam
  • Thiophene
  • Heteroaromatic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Amidine
  • Carboxylic acid amidine
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4101
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMorantel
METLIN IDNot Available
PubChem Compound4250
PDB IDNot Available
ChEBI ID94736
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]