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Showing metabocard for Oxydemeton-methyl (HMDB0256011)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:15:46 UTC
Update Date2021-09-26 23:11:22 UTC
HMDB IDHMDB0256011
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxydemeton-methyl
Descriptionoxydemeton-methyl, also known as metasystox-R, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Based on a literature review very few articles have been published on oxydemeton-methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxydemeton-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxydemeton-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256011 (Oxydemeton-methyl)

  Mrv1572004191601142D          

 13 12  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256011 (Oxydemeton-methyl)

HMDB0256011
     RDKit          3D
Oxydemeton-methyl
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.6990   -0.8431   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    0.5495   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    0.7123   -0.7723 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0460   -0.2826   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.3760    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.4865    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.6441   -0.3262 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.3115   -0.1660 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8587    1.1089   -0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -1.4335   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -0.8372   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.5248    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.6795    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -1.5860   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -1.0703    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -0.8225   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.2490    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.7743   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.5940    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.1486    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.2424    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.5214    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.3961   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.0011   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.2484   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.3327    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.2199    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.5262    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
Download

3D SDF for HMDB0256011 (Oxydemeton-methyl)

  Mrv1572004191601142D          

 13 12  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256011

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)CCSP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3

> <INCHI_KEY>
PMCVMORKVPSKHZ-UHFFFAOYSA-N

> <FORMULA>
C6H15O4PS2

> <MOLECULAR_WEIGHT>
246.28

> <EXACT_MASS>
246.014938309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67814609108372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.5381832386666671

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.802989027746692

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
58.267900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxydemeton methyl

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256011 (Oxydemeton-methyl)

HMDB0256011
     RDKit          3D
Oxydemeton-methyl
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.6990   -0.8431   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    0.5495   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    0.7123   -0.7723 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0460   -0.2826   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.3760    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.4865    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.6441   -0.3262 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.3115   -0.1660 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8587    1.1089   -0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -1.4335   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -0.8372   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.5248    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.6795    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -1.5860   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -1.0703    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -0.8225   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.2490    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.7743   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.5940    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.1486    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.2424    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.5214    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.3961   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.0011   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.2484   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.3327    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.2199    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.5262    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
Download

PDB for HMDB0256011 (Oxydemeton-methyl)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
HETATM   12  S   UNK     0       2.104   2.104   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      -1.746   3.437   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1   13                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   11                                                            
CONECT    8   13                                                            
CONECT    9    2   11                                                       
CONECT   10    3   11                                                       
CONECT   11    7    9   10   12                                             
CONECT   12    5   11                                                       
CONECT   13    4    6    8                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0256011 (Oxydemeton-methyl)

COMPND    HMDB0256011
HETATM    1  C1  UNL     1      -4.699  -0.843  -0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.296   0.549  -0.637  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.514   0.712  -0.772  1.00  0.00           S  
HETATM    4  O1  UNL     1      -2.046  -0.283  -1.829  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.785   0.376   0.818  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.287   0.487   0.811  1.00  0.00           C  
HETATM    7  S2  UNL     1       0.511  -0.644  -0.326  1.00  0.00           S  
HETATM    8  P1  UNL     1       2.613  -0.311  -0.166  1.00  0.00           P  
HETATM    9  O2  UNL     1       2.859   1.109  -0.621  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.392  -1.434  -1.129  1.00  0.00           O  
HETATM   11  C5  UNL     1       4.123  -0.837  -2.157  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.091  -0.525   1.438  1.00  0.00           O  
HETATM   13  C6  UNL     1       3.485   0.680   2.021  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.415  -1.586  -0.976  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.257  -1.070   0.769  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.805  -0.823  -0.058  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.657   1.249   0.171  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.817   0.774  -1.586  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.146  -0.594   1.207  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.163   1.149   1.528  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.063   0.242   1.838  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.033   1.521   0.515  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.885  -1.396  -3.086  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.197  -1.001  -1.921  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.913   0.248  -2.239  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.018   1.333   1.295  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.589   1.220   2.423  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.180   0.526   2.872  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9    9   10   12
CONECT   10   11
CONECT   11   23   24   25
CONECT   12   13
CONECT   13   26   27   28
END
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SMILES for HMDB0256011 (Oxydemeton-methyl)

CCS(=O)CCSP(=O)(OC)OC
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INCHI for HMDB0256011 (Oxydemeton-methyl)

InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Metasystox-RChEBI
Oxydemeton methylChEBI
Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl esterChEBI
S-[2-(Ethylsulfinyl)ethyl] O,O-dimethyl thiophosphateChEBI
Phosphorothioate, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl esterGenerator
Phosphorothioate, S-(2-(ethylsulphinyl)ethyl) O,O-dimethyl esterGenerator
Phosphorothioic acid, S-(2-(ethylsulphinyl)ethyl) O,O-dimethyl esterGenerator
S-[2-(Ethylsulfinyl)ethyl] O,O-dimethyl thiophosphoric acidGenerator
S-[2-(Ethylsulphinyl)ethyl] O,O-dimethyl thiophosphateGenerator
S-[2-(Ethylsulphinyl)ethyl] O,O-dimethyl thiophosphoric acidGenerator
1-Dimethoxyphosphorylsulphanyl-2-ethylsulphinylethaneGenerator
O,O-Dimethyl S-(2-(ethylsulfinyl)ethyl)phosphorothioateMeSH
MetasystoxMeSH
Methyl demetonMeSH
Oxydemeton-methylMeSH
Chemical FormulaC6H15O4PS2
Average Molecular Weight246.28
Monoisotopic Molecular Weight246.014938309
IUPAC Namedimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate
Traditional Nameoxydemeton methyl
CAS Registry NumberNot Available
SMILES
CCS(=O)CCSP(=O)(OC)OC
InChI Identifier
InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
InChI KeyPMCVMORKVPSKHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4457
KEGG Compound IDC18664
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxydemeton-methyl
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38735
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]