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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 01:27:15 UTC

Update Date

2021-09-26 22:50:21 UTC

HMDB ID

HMDB0242676

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3S)-Epoxiconazole

Description

Epoxiconazole belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Epoxiconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s)-epoxiconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S)-Epoxiconazole 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

HMDB0251877
     RDKit          3D
Epoxiconazole
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.7561    5.4760    0.2680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    4.1298    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.5373   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.1693   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.3400    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.1101    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.8645   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -2.3104   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.9431   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -4.2445   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.3872    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -3.1798    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.6957    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.8362   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.4926   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6664    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.9235    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.0406    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.1190   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.3474   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -2.8590   -1.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9295    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    3.3114    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    4.2110   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.7927   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.6941    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.5261   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -2.4832   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -5.3535    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.9271   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.4150    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    1.8446    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.2431    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -1.8014   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    1.3622    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    3.7825    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 14  6  1  0
 20 15  1  0
 12  8  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END


  Mrv1652306031607242D          

 23 26  0  0  0  0            999 V2000
    1.0443   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    2.2934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    4.3041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    4.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    3.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    3.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242676

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

> <INCHI_KEY>
ZMYFCFLJBGAQRS-UHFFFAOYSA-N

> <FORMULA>
C17H13ClFN3O

> <MOLECULAR_WEIGHT>
329.76

> <EXACT_MASS>
329.0731179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25765055866944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.7350814813333324

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2621914014210036

> <JCHEM_POLAR_SURFACE_AREA>
43.24

> <JCHEM_REFRACTIVITY>
96.6864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoxiconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251877
     RDKit          3D
Epoxiconazole
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.7561    5.4760    0.2680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    4.1298    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.5373   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.1693   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.3400    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.1101    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.8645   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -2.3104   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.9431   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -4.2445   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.3872    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -3.1798    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.6957    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.8362   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.4926   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6664    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.9235    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.0406    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.1190   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.3474   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -2.8590   -1.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9295    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    3.3114    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    4.2110   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.7927   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.6941    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.5261   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -2.4832   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -5.3535    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.9271   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.4150    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    1.8446    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.2431    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -1.8014   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    1.3622    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    3.7825    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 14  6  1  0
 20 15  1  0
 12  8  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  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       1.949  -0.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.283   0.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616   0.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.283   1.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.400   6.581   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.115   4.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.580   7.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.295   5.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.308   5.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746   8.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.494   7.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668   5.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.027   7.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.616   1.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.949   2.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.718   2.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.488   4.075   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       1.949   4.281   0.000  0.00  0.00          Cl+0
HETATM   19  F   UNK     0      -6.207   8.034   0.000  0.00  0.00           F+0
HETATM   20  N   UNK     0      -0.229   9.049   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.960   7.256   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.576   6.581   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.258   2.741   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   17   22                                                       
CONECT   10   20   21                                                       
CONECT   11   20   22                                                       
CONECT   12    5    6   17                                                  
CONECT   13    7    8   19                                                  
CONECT   14    3   15   16                                                  
CONECT   15    4   14   18                                                  
CONECT   16   14   17   23                                                  
CONECT   17    9   12   16   23                                             
CONECT   18   15                                                            
CONECT   19   13                                                            
CONECT   20   10   11                                                       
CONECT   21   10   22                                                       
CONECT   22    9   11   21                                                  
CONECT   23   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0251878
HETATM    1  F1  UNL     1      -4.004  -4.218   0.016  1.00  0.00           F  
HETATM    2  C1  UNL     1      -3.175  -3.098  -0.015  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.546  -2.753  -1.185  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.705  -1.621  -1.197  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.522  -0.889  -0.069  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.662   0.365   0.020  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.568   1.549  -0.141  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.979   2.822  -0.064  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.438   3.575  -1.016  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.089   4.740  -0.470  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.410   4.708   0.811  1.00  0.00           C  
HETATM   12  N3  UNL     1      -0.962   3.525   1.081  1.00  0.00           N  
HETATM   13  O1  UNL     1      -0.219   0.264   1.507  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.647   0.437   0.498  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.853  -0.273   0.102  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.642   0.022  -0.978  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.871  -0.529  -1.228  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.395  -1.446  -0.367  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.635  -1.794   0.762  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.417  -1.241   1.001  1.00  0.00           C  
HETATM   21 CL1  UNL     1       1.395  -1.755   2.349  1.00  0.00          CL  
HETATM   22  C16 UNL     1      -2.167  -1.278   1.074  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.997  -2.381   1.108  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.697  -3.341  -2.076  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.247  -1.398  -2.116  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.088   1.374  -1.138  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.407   1.443   0.602  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.324   3.298  -2.040  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.224   5.540   1.509  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.988   1.597   0.574  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.287   0.762  -1.702  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.447  -0.232  -2.118  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.367  -1.860  -0.588  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.062  -2.535   1.432  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.090  -0.739   2.031  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.486  -2.641   2.028  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   23
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   22
CONECT    6    7   13   14
CONECT    7    8   26   27
CONECT    8    9   12
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   12   29
CONECT   13   14
CONECT   14   15   30
CONECT   15   16   16   20
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21
CONECT   22   23   23   35
CONECT   23   36
END

HMDB0251877
     RDKit          3D
Epoxiconazole
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.7561    5.4760    0.2680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    4.1298    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.5373   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.1693   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.3400    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.1101    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.8645   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -2.3104   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.9431   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -4.2445   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.3872    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -3.1798    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.6957    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.8362   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.4926   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.6664    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.9235    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.0406    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.1190   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.3474   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -2.8590   -1.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9295    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    3.3114    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    4.2110   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.7927   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.6941    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.5261   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -2.4832   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -5.3535    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.9271   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.4150    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    1.8446    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.2431    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -1.8014   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    1.3622    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    3.7825    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 14  6  1  0
 20 15  1  0
 12  8  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Rs,35R) 1-(3-(2-Chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl)-1H-1,2,4-triazole	HMDB
Epoxiconazol	HMDB
Epoxyconazole	HMDB

Chemical Formula

C₁₇H₁₃ClFN₃O

Average Molecular Weight

329.76

Monoisotopic Molecular Weight

329.0731179

IUPAC Name

1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

Traditional Name

epoxiconazole

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

InChI Key

ZMYFCFLJBGAQRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Oxacycle
Azacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:83758 )
monochlorobenzenes (CHEBI:83758 )
monofluorobenzenes (CHEBI:83758 )
triazoles (CHEBI:83758 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	3.74	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.69 m³·mol⁻¹	ChemAxon
Polarizability	31.26 Å³	ChemAxon
Number of Rings	4	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]+	168.44	30932474
DeepCCS	[M-H]-	166.082	30932474
DeepCCS	[M-2H]-	199.711	30932474
DeepCCS	[M+Na]+	174.938	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	171.7	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-Epoxiconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-009j-5950000000-2f98e37213c59715cb6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-Epoxiconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-Epoxiconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S)-Epoxiconazole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 30V, Positive-QTOF	splash10-00di-0900000000-5939cb40907cd3d21530	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 90V, Positive-QTOF	splash10-00b9-4900000000-5fca7f943fc07eb6c224	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 20V, Positive-QTOF	splash10-00di-0902000000-5df433d3c03e58696968	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 10V, Positive-QTOF	splash10-001i-0009000000-c249423a5cecccdbadcd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 45V, Positive-QTOF	splash10-00di-0900000000-17df01a4c4b43f1cd819	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 15V, Positive-QTOF	splash10-001i-0409000000-709dc2b51e4796702320	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 30V, Positive-QTOF	splash10-00di-0900000000-c4f866ab861dbf2af6d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 40V, Positive-QTOF	splash10-00di-0900000000-3fc74143db4a22419a77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 50V, Positive-QTOF	splash10-00di-0900000000-076d4b1ea22395016b20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 90V, Positive-QTOF	splash10-00fr-1900000000-8aba843e00553ddf8ef2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 75V, Positive-QTOF	splash10-00di-0900000000-fa4ed6ef786ceecaf4df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 60V, Positive-QTOF	splash10-00di-0900000000-35039f7d65f8d25b1dd1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 60V, Positive-QTOF	splash10-00di-0900000000-20d5c7c3f1e11c1c8c80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 35V, Positive-QTOF	splash10-00di-0903000000-3dcd19b8d3cff27c7914	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 35V, Positive-QTOF	splash10-00di-0900000000-39d6935ac8e961fc3da0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 35V, Positive-QTOF	splash10-00di-0900000000-9769f6f17c41f16254a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 45V, Positive-QTOF	splash10-00di-0900000000-7db4114e941e658a4bce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 45V, Positive-QTOF	splash10-00di-0900000000-23f4b9f16f281a909ed2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 15V, Positive-QTOF	splash10-001i-0009000000-5c94ecd3f0ae771857a7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 10V, Positive-QTOF	splash10-001i-0019000000-a7004042ec48d50d387d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 20V, Positive-QTOF	splash10-000i-0190000000-7c6189626589f82ef3d1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 40V, Positive-QTOF	splash10-03xr-3920000000-6f0ad0b033c9cd34a9da	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 10V, Negative-QTOF	splash10-004r-0906000000-3554303732bebfed066f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 20V, Negative-QTOF	splash10-002r-3904000000-75ad1e10832eafcaccc8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S)-Epoxiconazole 40V, Negative-QTOF	splash10-00ko-9710000000-2cfbb25a01eb803ea90f	2019-02-23	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

2564795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epoxiconazole

METLIN ID

Not Available

PubChem Compound

3317081

PDB ID

Not Available

ChEBI ID

83758

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 (2R,3S)-Epoxiconazole (HMDB0242676)

MOL for HMDB0242676 ((2R,3S)-Epoxiconazole)

3D MOL for HMDB0242676 ((2R,3S)-Epoxiconazole)

3D SDF for HMDB0242676 ((2R,3S)-Epoxiconazole)

3D-SDF for HMDB0242676 ((2R,3S)-Epoxiconazole)

PDB for HMDB0242676 ((2R,3S)-Epoxiconazole)

3D PDB for HMDB0242676 ((2R,3S)-Epoxiconazole)

SMILES for HMDB0242676 ((2R,3S)-Epoxiconazole)

INCHI for HMDB0242676 ((2R,3S)-Epoxiconazole)

Structure for HMDB0242676 ((2R,3S)-Epoxiconazole)

3D Structure for HMDB0242676 ((2R,3S)-Epoxiconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra