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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:41:36 UTC

Update Date

2021-09-26 23:07:17 UTC

HMDB ID

HMDB0253821

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kresoxim-Methyl

Description

Kresoxim-Methyl belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Kresoxim-Methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kresoxim-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kresoxim-Methyl 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

HMDB0253821
     RDKit          3D
Kresoxim-Methyl
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.1483    3.2851   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    1.8676   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    1.0622   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.2731    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.3652    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.0076    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.2422    2.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.7557    3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.1443   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.6299   -2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.4994   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.1335   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6210   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.4869   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.0980    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -1.5518    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.5920    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.7578    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.6365    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.2306    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.1232    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -1.0187    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.4888    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    3.7636   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    3.6389   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    3.5615    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -1.1669    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -2.8311    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.7807    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.1173   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.8939   -4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.2575   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.1508   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.3784    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.0304    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.1253    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.7001    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    1.9751   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.4950   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.9018   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.6979    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -3.0023    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END

  Mrv1652309112114412D          

 23 24  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253821

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

> <INCHI_KEY>
ZOTBXTZVPHCKPN-UHFFFAOYSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.353

> <EXACT_MASS>
313.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08387188849598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(methoxyimino)-2-{2-[(2-methylphenoxy)methyl]phenyl}acetate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.3373786186666665

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16351043550020627

> <JCHEM_POLAR_SURFACE_AREA>
57.120000000000005

> <JCHEM_REFRACTIVITY>
87.44579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (methoxyimino)[2-(2-methylphenoxymethyl)phenyl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253821
     RDKit          3D
Kresoxim-Methyl
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.1483    3.2851   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    1.8676   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    1.0622   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.2731    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.3652    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.0076    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.2422    2.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.7557    3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.1443   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.6299   -2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.4994   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.1335   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6210   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.4869   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.0980    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -1.5518    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.5920    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.7578    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.6365    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.2306    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.1232    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -1.0187    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.4888    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    3.7636   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    3.6389   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    3.5615    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -1.1669    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -2.8311    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.7807    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.1173   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.8939   -4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.2575   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.1508   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.3784    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.0304    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.1253    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.7001    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    1.9751   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.4950   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.9018   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.6979    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -3.0023    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0253821
HETATM    1  C1  UNL     1      -4.148   3.285  -0.862  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.119   1.868  -0.928  1.00  0.00           O  
HETATM    3  N1  UNL     1      -3.679   1.062  -0.039  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.673   0.273   0.227  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.862  -0.365   1.505  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.992   0.008   2.106  1.00  0.00           O  
HETATM    7  O3  UNL     1      -2.206  -1.242   2.263  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.564  -1.756   3.509  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.666   0.144  -0.790  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.929   0.630  -2.085  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.069   0.499  -3.146  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.129  -0.134  -2.992  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.418  -0.621  -1.740  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.460  -0.487  -0.650  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.008  -1.098   0.598  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.389  -1.552   0.500  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.414  -0.592   0.344  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.149   0.758   0.301  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.210   1.636   0.148  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.520   1.231   0.036  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.767  -0.123   0.081  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.724  -1.019   0.233  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.983  -2.489   0.287  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.509   3.764  -1.616  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.191   3.639  -0.902  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.701   3.562   0.131  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.317  -1.167   4.044  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.876  -2.831   3.428  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.643  -1.781   4.146  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.869   1.117  -2.262  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.322   0.894  -4.119  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.838  -0.258  -3.815  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.351  -1.151  -1.628  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.056  -0.378   1.421  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.511  -2.030   0.827  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.124   1.125   0.394  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.991   2.700   0.115  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.308   1.975  -0.084  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.783  -0.495  -0.003  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.238  -2.902  -0.696  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.876  -2.698   0.946  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.143  -3.002   0.769  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   27   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15
CONECT   15   16   34   35
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23
CONECT   23   40   41   42
END

HMDB0253821
     RDKit          3D
Kresoxim-Methyl
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.1483    3.2851   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    1.8676   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    1.0622   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.2731    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.3652    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.0076    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.2422    2.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.7557    3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.1443   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.6299   -2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.4994   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.1335   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6210   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.4869   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.0980    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -1.5518    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.5920    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.7578    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.6365    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.2306    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.1232    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -1.0187    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.4888    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    3.7636   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    3.6389   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    3.5615    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -1.1669    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -2.8311    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.7807    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.1173   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.8939   -4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.2575   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.1508   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.3784    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.0304    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.1253    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.7001    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    1.9751   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.4950   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.9018   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.6979    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -3.0023    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉NO₄

Average Molecular Weight

313.353

Monoisotopic Molecular Weight

313.131408096

IUPAC Name

methyl 2-(methoxyimino)-2-{2-[(2-methylphenoxy)methyl]phenyl}acetate

Traditional Name

methyl (methoxyimino)[2-(2-methylphenoxymethyl)phenyl]acetate

CAS Registry Number

Not Available

SMILES

CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C

InChI Identifier

InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

InChI Key

ZOTBXTZVPHCKPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
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	3.71	ALOGPS
logP	4.34	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.45 m³·mol⁻¹	ChemAxon
Polarizability	33.08 Å³	ChemAxon
Number of Rings	2	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]+	166.5	30932474
DeepCCS	[M-H]-	164.142	30932474
DeepCCS	[M-2H]-	197.122	30932474
DeepCCS	[M+Na]+	172.593	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	176.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kresoxim-Methyl	CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C	2840.4	Standard polar	33892256
Kresoxim-Methyl	CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C	2281.6	Standard non polar	33892256
Kresoxim-Methyl	CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C	2232.5	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 - Kresoxim-Methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2980000000-425086b5b7230b7946c4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kresoxim-Methyl 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 - Kresoxim-Methyl 10V, Negative-QTOF	splash10-08fr-0509000000-f6f9a77f18b572749332	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kresoxim-Methyl 20V, Negative-QTOF	splash10-0ab9-0960000000-615bb2563557b1c07245	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kresoxim-Methyl 40V, Negative-QTOF	splash10-05fr-0890000000-7aef18be4a2073ccb359	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kresoxim-Methyl 10V, Positive-QTOF	splash10-01q9-0292000000-0022e63ed77f2f9ec5b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kresoxim-Methyl 20V, Positive-QTOF	splash10-00fr-0790000000-856818fe885b8e32af4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kresoxim-Methyl 40V, Positive-QTOF	splash10-0006-7910000000-25eb996af2fd30ba731a	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

77953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86438

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 Kresoxim-Methyl (HMDB0253821)

MOL for HMDB0253821 (Kresoxim-Methyl)

3D MOL for HMDB0253821 (Kresoxim-Methyl)

3D SDF for HMDB0253821 (Kresoxim-Methyl)

3D-SDF for HMDB0253821 (Kresoxim-Methyl)

PDB for HMDB0253821 (Kresoxim-Methyl)

3D PDB for HMDB0253821 (Kresoxim-Methyl)

SMILES for HMDB0253821 (Kresoxim-Methyl)

INCHI for HMDB0253821 (Kresoxim-Methyl)

Structure for HMDB0253821 (Kresoxim-Methyl)

3D Structure for HMDB0253821 (Kresoxim-Methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra