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Showing metabocard for Ethyl methylphosphonate (HMDB0252054)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:50 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252054
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl methylphosphonate
Descriptionethoxy(methyl)phosphinic acid belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review very few articles have been published on ethoxy(methyl)phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl methylphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl methylphosphonate 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 HMDB0252054 (Ethyl methylphosphonate)


  Mrv0541 05041412562D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0252054 (Ethyl methylphosphonate)

HMDB0252054
     RDKit          3D
Ethyl methylphosphonate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5448   -0.1334    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.7854    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1765    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.2143   -0.2236 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5615    0.2584    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.4871   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.9061   -0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.3829    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.0542    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.4219   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.1163   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    1.6415    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.6008    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.5802    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.0953   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.2341   -0.5500 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  1  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0252054 (Ethyl methylphosphonate)


  Mrv0541 05041412562D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252054

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)

> <INCHI_KEY>
UFZOPKFMKMAWLU-UHFFFAOYSA-N

> <FORMULA>
C3H9O3P

> <MOLECULAR_WEIGHT>
124.0755

> <EXACT_MASS>
124.028930666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.945823679882908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxy(methyl)phosphinic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.30987872033333297

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.988234059757978

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
26.408900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methyl phosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252054 (Ethyl methylphosphonate)

HMDB0252054
     RDKit          3D
Ethyl methylphosphonate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5448   -0.1334    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.7854    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1765    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.2143   -0.2236 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5615    0.2584    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.4871   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.9061   -0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.3829    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.0542    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.4219   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.1163   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    1.6415    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.6008    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.5802    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.0953   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.2341   -0.5500 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  1  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0252054 (Ethyl methylphosphonate)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    6                                                       
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    3    7                                                       
CONECT    7    2    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252054 (Ethyl methylphosphonate)

COMPND    HMDB0252054
HETATM    1  C1  UNL     1      -2.545  -0.133   0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.363   0.785   0.376  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.260   0.176   0.956  1.00  0.00           O  
HETATM    4  P1  UNL     1       0.894  -0.214  -0.224  1.00  0.00           P  
HETATM    5  C3  UNL     1       2.562   0.258   0.269  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.528   0.487  -1.498  1.00  0.00           O  
HETATM    7  O3  UNL     1       0.868  -1.906  -0.391  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.481   0.383   0.566  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.427  -1.054   0.822  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.719  -0.422  -0.830  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.076   1.116  -0.638  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.641   1.642   1.014  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.616   0.601   1.332  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.287  -0.580   0.144  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.974   1.095  -0.332  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.784  -2.234  -0.550  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    5   13   14   15
CONECT    7   16
END
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SMILES for HMDB0252054 (Ethyl methylphosphonate)

CCOP(C)(O)=O
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INCHI for HMDB0252054 (Ethyl methylphosphonate)

InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethoxy(methyl)phosphinateGenerator
Ethyl methylphosphonic acidMeSH, Generator
Chemical FormulaC3H9O3P
Average Molecular Weight124.0755
Monoisotopic Molecular Weight124.028930666
IUPAC Nameethoxy(methyl)phosphinic acid
Traditional Nameethyl methyl phosphonate
CAS Registry NumberNot Available
SMILES
CCOP(C)(O)=O
InChI Identifier
InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)
InChI KeyUFZOPKFMKMAWLU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid esters
Direct ParentPhosphonic acid esters
Alternative Parents
Substituents
  • Phosphonic acid ester
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP-0.32ALOGPS
logP-0.31ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)1.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.41 m³·mol⁻¹ChemAxon
Polarizability10.95 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
DeepCCS[M+H]+126.60930932474
DeepCCS[M-H]-123.8130932474
DeepCCS[M-2H]-160.13230932474
DeepCCS[M+Na]+134.69730932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methylphosphonateCCOP(C)(O)=O1682.8Standard polar33892256
Ethyl methylphosphonateCCOP(C)(O)=O895.4Standard non polar33892256
Ethyl methylphosphonateCCOP(C)(O)=O979.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl methylphosphonate,1TMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C1059.5Semi standard non polar33892256
Ethyl methylphosphonate,1TMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C1033.4Standard non polar33892256
Ethyl methylphosphonate,1TMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C1135.1Standard polar33892256
Ethyl methylphosphonate,1TBDMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C(C)(C)C1292.6Semi standard non polar33892256
Ethyl methylphosphonate,1TBDMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C(C)(C)C1268.6Standard non polar33892256
Ethyl methylphosphonate,1TBDMS,isomer #1CCOP(C)(=O)O[Si](C)(C)C(C)(C)C1289.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methylphosphonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9100000000-9cf7beba38f5a977e07f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methylphosphonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 10V, Positive-QTOFsplash10-0002-9000000000-27d68e801482e0c96fc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 20V, Positive-QTOFsplash10-0002-9000000000-3e29cd62b64e5294aeb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 40V, Positive-QTOFsplash10-01t9-9000000000-1ec01ce6d24a2b5f16862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 10V, Negative-QTOFsplash10-006x-9300000000-758f6197cf33b60cb9d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 20V, Negative-QTOFsplash10-004i-9000000000-239fc525f6688f40e8b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonate 40V, Negative-QTOFsplash10-004i-9000000000-81ce87f5c09d64e30c802021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 ID395709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]