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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:47:47 UTC

Update Date

2021-09-26 23:16:43 UTC

HMDB ID

HMDB0259283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triticonazole

Description

Triticonazole belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on Triticonazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triticonazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triticonazole 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

HMDB0259283
     RDKit          3D
Triticonazole
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.7959   -1.3947   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -1.2627   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.9192    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -2.2277   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.4420   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.2191   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.6430    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.5714    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.9248    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.8845    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.5091    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    0.4559   -0.0205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.1674   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.1906   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.0068    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.2334    1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.2774   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.7245   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.5590   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    2.1391   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    2.6718    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    2.4134    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.1820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.5265   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.0021   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.1906    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.3075    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.7617    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -3.1207    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -2.5839   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.0565   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.3238   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5425    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.2321    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    1.1573    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.1453   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.0889   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.7122    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.3593   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    2.1018    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.0773   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    3.2004    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  2  1  0
 22 18  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
M  END


  Mrv1652307282022162D          

 22 24  0  0  0  0            999 V2000
   -0.1624    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.6456    0.0000 O   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
  8  7  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
  9 13  1  4  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  2  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259283

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3

> <INCHI_KEY>
PPDBOQMNKNNODG-UHFFFAOYSA-N

> <FORMULA>
C17H20ClN3O

> <MOLECULAR_WEIGHT>
317.813

> <EXACT_MASS>
317.129489984

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48043467482848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.348392865666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.327497704700011

> <JCHEM_PKA_STRONGEST_BASIC>
2.2630929505627826

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
100.34570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259283
     RDKit          3D
Triticonazole
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.7959   -1.3947   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -1.2627   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.9192    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -2.2277   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.4420   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.2191   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.6430    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.5714    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.9248    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.8845    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.5091    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    0.4559   -0.0205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.1674   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.1906   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.0068    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.2334    1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.2774   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.7245   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.5590   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    2.1391   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    2.6718    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    2.4134    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.1820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.5265   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.0021   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.1906    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.3075    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.7617    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -3.1207    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -2.5839   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.0565   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.3238   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5425    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.2321    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    1.1573    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.1453   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.0889   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.7122    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.3593   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    2.1018    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.0773   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    3.2004    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  2  1  0
 22 18  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      -0.303   7.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.364   7.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.288   0.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.851   1.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.661  -1.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.225  -0.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.564   4.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.088   5.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.009   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.350   6.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.259   7.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.795   5.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.382   1.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.104   4.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.130  -1.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.580   5.565   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -0.503  -2.773   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0      -7.259   6.128   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -5.795   8.144   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -4.890   6.898   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -3.986   4.938   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   13   14                                                       
CONECT   10   17   21                                                       
CONECT   11   19   20                                                       
CONECT   12   19   21                                                       
CONECT   13    3    4    9                                                  
CONECT   14    7    9   17                                                  
CONECT   15    5    6   18                                                  
CONECT   16    1    2    8   17                                             
CONECT   17   10   14   16   22                                             
CONECT   18   15                                                            
CONECT   19   11   12                                                       
CONECT   20   11   21                                                       
CONECT   21   10   12   20                                                  
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0259283
HETATM    1  C1  UNL     1      -2.796  -1.395  -0.801  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.527  -1.263  -0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.871  -1.919   1.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.508  -2.228  -0.623  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.770  -1.442  -0.782  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.574  -0.219  -0.032  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.456   0.643   0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.900   0.571   0.280  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.668   0.925   1.385  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.034   0.885   1.276  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.683   0.509   0.122  1.00  0.00           C  
HETATM   12 CL1  UNL     1       7.429   0.456  -0.021  1.00  0.00          CL  
HETATM   13  C12 UNL     1       4.886   0.167  -0.946  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.506   0.191  -0.892  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.913   0.007   0.223  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.875   0.233   1.668  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.256   1.277  -0.391  1.00  0.00           C  
HETATM   18  N1  UNL     1      -2.598   1.724  -0.124  1.00  0.00           N  
HETATM   19  C16 UNL     1      -3.699   1.559  -0.840  1.00  0.00           C  
HETATM   20  N2  UNL     1      -4.763   2.139  -0.202  1.00  0.00           N  
HETATM   21  C17 UNL     1      -4.288   2.672   0.935  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.997   2.413   0.961  1.00  0.00           N  
HETATM   23  H1  UNL     1      -3.692  -1.182  -0.186  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.888  -2.527  -0.973  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.788  -1.002  -1.811  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.389  -1.191   2.000  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.949  -2.307   1.831  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.561  -2.762   1.177  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.352  -3.121   0.005  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.907  -2.584  -1.589  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.650  -2.056  -0.435  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.921  -1.324  -1.884  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.120   1.543   0.984  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.193   1.232   2.327  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.683   1.157   2.123  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.342  -0.145  -1.895  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.913  -0.089  -1.774  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.687   0.712   1.941  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.059   1.359  -1.484  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.594   2.102   0.032  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.841   1.077  -1.786  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.930   3.200   1.640  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   15
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7   15
CONECT    7    8   33
CONECT    8    9    9   14
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   13
CONECT   13   14   14   36
CONECT   14   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   39   40
CONECT   18   19   22
CONECT   19   20   20   41
CONECT   20   21
CONECT   21   22   22   42
END

HMDB0259283
     RDKit          3D
Triticonazole
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.7959   -1.3947   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -1.2627   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.9192    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -2.2277   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.4420   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.2191   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.6430    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.5714    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.9248    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.8845    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.5091    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    0.4559   -0.0205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.1674   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.1906   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.0068    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.2334    1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.2774   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.7245   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.5590   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    2.1391   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    2.6718    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    2.4134    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.1820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.5265   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.0021   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.1906    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.3075    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.7617    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -3.1207    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -2.5839   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.0565   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.3238   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5425    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.2321    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    1.1573    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.1453   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.0889   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.7122    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.3593   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    2.1018    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.0773   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    3.2004    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  2  1  0
 22 18  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1Rs)-(e)-5-((4-Chlorophenyl)methylene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol	MeSH

Chemical Formula

C₁₇H₂₀ClN₃O

Average Molecular Weight

317.813

Monoisotopic Molecular Weight

317.129489984

IUPAC Name

5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol

Traditional Name

5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

InChI Identifier

InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3

InChI Key

PPDBOQMNKNNODG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Cyclopentanol
Azole
Heteroaromatic compound
Cyclic alcohol
1,2,4-triazole
Tertiary alcohol
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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)

Cellular substructure

Membrane (HMDB: HMDB0259283)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Retinol Metabolism (HMDB: HMDB0259283)
Steroid Biosynthesis (HMDB: HMDB0259283)

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	3.46	ALOGPS
logP	3.35	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.35 m³·mol⁻¹	ChemAxon
Polarizability	33.48 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.167	30932474
DeepCCS	[M-H]-	170.809	30932474
DeepCCS	[M-2H]-	203.695	30932474
DeepCCS	[M+Na]+	179.26	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	176.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triticonazole	CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1	3451.5	Standard polar	33892256
Triticonazole	CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1	2684.7	Standard non polar	33892256
Triticonazole	CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1	2538.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triticonazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triticonazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triticonazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triticonazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Triticonazole 10V, Positive-QTOF	splash10-014i-1019000000-cc045d670235fec851e6	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triticonazole 20V, Positive-QTOF	splash10-004i-0090000000-26707df997535ec57bcd	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triticonazole 40V, Positive-QTOF	splash10-00di-9300000000-1cbb9ed860f0d7f42ef8	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triticonazole 10V, Negative-QTOF	splash10-014i-9002000000-370eaeca40ca8ec94edf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triticonazole 20V, Negative-QTOF	splash10-014i-9012000000-bce3b31423022663e784	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triticonazole 40V, Negative-QTOF	splash10-00kf-9000000000-0b9df053e0d2e8f6d514	2016-08-04	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

26461628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Triticonazole (HMDB0259283)

MOL for HMDB0259283 (Triticonazole)

3D MOL for HMDB0259283 (Triticonazole)

3D SDF for HMDB0259283 (Triticonazole)

3D-SDF for HMDB0259283 (Triticonazole)

PDB for HMDB0259283 (Triticonazole)

3D PDB for HMDB0259283 (Triticonazole)

SMILES for HMDB0259283 (Triticonazole)

INCHI for HMDB0259283 (Triticonazole)

Structure for HMDB0259283 (Triticonazole)

3D Structure for HMDB0259283 (Triticonazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra