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Showing metabocard for Diethylphosphate (HMDB0012209)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-04-06 16:21:03 UTC
Update Date2023-02-21 17:17:44 UTC
HMDB IDHMDB0012209
Secondary Accession Numbers
  • HMDB12209
Metabolite Identification
Common NameDiethylphosphate
DescriptionDiethylphosphate belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Diethylphosphate exists in all living organisms, ranging from bacteria to humans. Diethylphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make diethylphosphate a potential biomarker for the consumption of these foods. Diethylphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Diethylphosphate.
Structure
Data?1676999863
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012209 (Diethylphosphate)


  Mrv0541 02241203502D          

  9  8  0  0  0  0            999 V2000
    5.7932   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -6.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0012209 (Diethylphosphate)

HMDB0012209
     RDKit          3D
Diethylphosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0510    1.3357    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.6390    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.1308    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.1869    0.4223 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0359   -1.0537   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -2.7973    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.7527    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.6615    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.7487    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.1832    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.8157   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.6747    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.0543   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.3820   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -3.1667    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.4275    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7836   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.4097    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.8683    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.9581   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0012209 (Diethylphosphate)


  Mrv0541 02241203502D          

  9  8  0  0  0  0            999 V2000
    5.7932   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -6.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

> <INCHI_KEY>
UCQFCFPECQILOL-UHFFFAOYSA-N

> <FORMULA>
C4H11O4P

> <MOLECULAR_WEIGHT>
154.1015

> <EXACT_MASS>
154.039495352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.861474250830529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethoxyphosphinic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.449433532

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9461590156856676

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
33.1137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012209 (Diethylphosphate)

HMDB0012209
     RDKit          3D
Diethylphosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0510    1.3357    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.6390    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.1308    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.1869    0.4223 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0359   -1.0537   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -2.7973    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.7527    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.6615    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.7487    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.1832    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.8157   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.6747    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.0543   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.3820   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -3.1667    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.4275    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7836   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.4097    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.8683    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.9581   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0012209 (Diethylphosphate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.814 -11.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.514 -13.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.354 -11.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.974 -13.833   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.664 -14.040   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.664 -10.960   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.124 -12.500   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.204 -12.500   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      14.664 -12.500   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    3    9                                                       
CONECT    8    4    9                                                       
CONECT    9    5    6    7    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0012209 (Diethylphosphate)

COMPND    HMDB0012209
HETATM    1  C1  UNL     1       3.051   1.336   0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.754   0.639   0.012  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.293  -0.131   1.061  1.00  0.00           O  
HETATM    4  P1  UNL     1       0.122  -1.187   0.422  1.00  0.00           P  
HETATM    5  O2  UNL     1       0.036  -1.054  -1.090  1.00  0.00           O  
HETATM    6  O3  UNL     1       0.477  -2.797   0.810  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.410  -0.753   1.023  1.00  0.00           O  
HETATM    8  C3  UNL     1      -2.356  -0.661   0.005  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.934   0.749   0.023  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.925   2.183   0.989  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.363   1.816  -0.688  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.877   0.675   0.568  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.900  -0.054  -0.853  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.001   1.382  -0.269  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.973  -3.167   0.031  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.122  -1.427   0.216  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.888  -0.784  -0.986  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.046   1.410   0.175  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.626   0.868   0.867  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.392   0.958  -0.963  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   15
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   18   19   20
END
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SMILES for HMDB0012209 (Diethylphosphate)

CCOP(O)(=O)OCC
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INCHI for HMDB0012209 (Diethylphosphate)

InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Diethylphosphoric acidChEBI
O,O-Diethylphosphoric acidChEBI
O,O-DiethylphosphateGenerator
Diethyl phosphateMeSH
Diethyl phosphate, chromium (+3) saltMeSH
Diethyl phosphate, sodium saltMeSH
DEPHMDB
Di-ethyl phosphateHMDB
Diethyl acid phosphateHMDB
Diethyl hydrogen phosphateHMDB
Diethyl phosphoric acidHMDB
DPFHMDB
Ethyl phosphateHMDB
O,O-Diethyl hydrogen phosphateHMDB
O,O-Diethyl phosphateHMDB
Phosphoric acid diethyl esterHMDB
DiethylphosphateChEBI
Diethyl hydrogen phosphoric acidGenerator, HMDB
Chemical FormulaC4H11O4P
Average Molecular Weight154.1015
Monoisotopic Molecular Weight154.039495352
IUPAC Namediethoxyphosphinic acid
Traditional Namediethyl phosphoric acid
CAS Registry Number598-02-7
SMILES
CCOP(O)(=O)OCC
InChI Identifier
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
InChI KeyUCQFCFPECQILOL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentDialkyl phosphates
Alternative Parents
Substituents
  • Dialkyl phosphate
  • 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
Role
Biological role
Physical Properties
StateSolid
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
PropertyValueSource
Water Solubility44.1 g/LALOGPS
logP0.41ALOGPS
logP0.45ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)1.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.11 m³·mol⁻¹ChemAxon
Polarizability13.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.64331661259
DarkChem[M-H]-128.50831661259
DeepCCS[M+H]+127.40830932474
DeepCCS[M-H]-125.42530932474
DeepCCS[M-2H]-161.56530932474
DeepCCS[M+Na]+135.57630932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.632859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiethylphosphateCCOP(O)(=O)OCC1892.7Standard polar33892256
DiethylphosphateCCOP(O)(=O)OCC1028.9Standard non polar33892256
DiethylphosphateCCOP(O)(=O)OCC1084.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethylphosphate,1TMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C1174.9Semi standard non polar33892256
Diethylphosphate,1TMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C1159.6Standard non polar33892256
Diethylphosphate,1TMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C1308.3Standard polar33892256
Diethylphosphate,1TBDMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C(C)(C)C1399.6Semi standard non polar33892256
Diethylphosphate,1TBDMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C(C)(C)C1384.1Standard non polar33892256
Diethylphosphate,1TBDMS,isomer #1CCOP(=O)(OCC)O[Si](C)(C)C(C)(C)C1458.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethylphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-4900000000-294a52a603382bfaa5432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylphosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethylphosphate LC-ESI-QQ , negative-QTOFsplash10-0udi-0900000000-66ba682d35b3d8da27cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethylphosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9800000000-a7c39957412f58baa3dc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethylphosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-a80db507a9f92dc8e8dc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethylphosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-74ebac8f0ccd57c6cf362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethylphosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-852694d793f0cdedbe662017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 10V, Negative-QTOFsplash10-0udi-0900000000-91ccdf926ebb73f9befc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 20V, Negative-QTOFsplash10-004i-9700000000-6f4a1df48257e4a703002015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 40V, Negative-QTOFsplash10-004i-9000000000-040631eee3a1988c9f1a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 10V, Negative-QTOFsplash10-0fb9-4900000000-5f1587507cc12eb32d4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 20V, Negative-QTOFsplash10-004i-9400000000-3cc436bad54d0fb85f592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 10V, Positive-QTOFsplash10-056r-2900000000-0996f2acaca4f0378a8e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 20V, Positive-QTOFsplash10-0002-9300000000-7ad57dadba1dfa80fb5c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 40V, Positive-QTOFsplash10-004i-9300000000-116e8a80cf2a89f620b32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 10V, Positive-QTOFsplash10-002b-9600000000-3940ef4cb3b65a338b152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 20V, Positive-QTOFsplash10-0002-9000000000-a0eaeac3cd0e352aaed12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylphosphate 40V, Positive-QTOFsplash10-0532-9300000000-eb72354c2cc63e08a5682021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00452(0.00268-0.00710) umol/mmol creatinineNot AvailableBothNormal
    • Report on Human B...
 details
UrineDetected and Quantified0.00323(0.00237-0.00429) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Report on Human B...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.000729 (0.000421-0.000998) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00105 (0.000638-0.00173) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028854
KNApSAcK IDNot Available
Chemspider ID634
KEGG Compound IDC06608
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound654
PDB IDNot Available
ChEBI ID27708
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. Timchalk C, Busby A, Campbell JA, Needham LL, Barr DB: Comparative pharmacokinetics of the organophosphorus insecticide chlorpyrifos and its major metabolites diethylphosphate, diethylthiophosphate and 3,5,6-trichloro-2-pyridinol in the rat. Toxicology. 2007 Jul 31;237(1-3):145-57. Epub 2007 May 18. [PubMed:17590257 ]

Enzymes

Enzyme Details
1. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Reactions
Paraoxon + Water → Diethylphosphate + 4-Nitrophenoldetails
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Reactions
Paraoxon + Water → Diethylphosphate + 4-Nitrophenoldetails
Enzyme Details
3. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Reactions
Paraoxon + Water → Diethylphosphate + 4-Nitrophenoldetails