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Showing metabocard for Methylphosphonic acid (HMDB0240714)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:24 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240714
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylphosphonic acid
DescriptionMethylphosphonic acid, also known as methylphosphonate or phosphonomethyl group, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Methylphosphonic acid exists in all living organisms, ranging from bacteria to humans. Methylphosphonic acid 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 significant number of articles have been published on Methylphosphonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240714 (Methylphosphonic acid)

Structure #1
  Mrv0541 02241207112D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    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
   -0.8250    0.0000    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
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for HMDB0240714 (Methylphosphonic acid)

HMDB0240714
     RDKit          3D
Methylphosphonic acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2771   -0.5126    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    0.1811    0.1451 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7997    0.3249    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.7591   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.6759   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.6268    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.1387    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.1841   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.2709   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -1.3979   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0240714 (Methylphosphonic acid)

Structure #1
  Mrv0541 02241207112D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    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
   -0.8250    0.0000    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
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240714

> <DATABASE_NAME>
hmdb

> <SMILES>
CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)

> <INCHI_KEY>
YACKEPLHDIMKIO-UHFFFAOYSA-N

> <FORMULA>
CH5O3P

> <MOLECULAR_WEIGHT>
96.0224

> <EXACT_MASS>
95.997630538

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.908757192696098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.2071625566666664

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.339215252413661

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865699672316048

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
17.178

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0240714 (Methylphosphonic acid)

HMDB0240714
     RDKit          3D
Methylphosphonic acid
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2771   -0.5126    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    0.1811    0.1451 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7997    0.3249    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.7591   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.6759   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.6268    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.1387    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.1841   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.2709   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -1.3979   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0240714 (Methylphosphonic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0240714 (Methylphosphonic acid)

COMPND    HMDB0240714
HETATM    1  C1  UNL     1      -1.277  -0.513   0.031  1.00  0.00           C  
HETATM    2  P1  UNL     1       0.391   0.181   0.145  1.00  0.00           P  
HETATM    3  O1  UNL     1       0.800   0.325   1.605  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.319   1.759  -0.496  1.00  0.00           O  
HETATM    5  O3  UNL     1       1.511  -0.676  -0.742  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.210  -1.627   0.041  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.875  -0.139   0.901  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.755  -0.184  -0.926  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.135   2.271  -0.297  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.960  -1.398  -0.262  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4    5
CONECT    4    9
CONECT    5   10
END
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SMILES for HMDB0240714 (Methylphosphonic acid)

CP(O)(O)=O
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INCHI for HMDB0240714 (Methylphosphonic acid)

InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methanephosphonic acidChEBI
Methyl phosphonic acidChEBI
MethylphosphonateChEBI
PHOSPHONOMETHYL groupChEBI
MethanephosphonateGenerator
Methyl phosphonateGenerator
Dihydrogen methylphosphonateHMDB
Aluminum methylphosphonateHMDB
Methylphosphonic acidGenerator
Chemical FormulaCH5O3P
Average Molecular Weight96.0224
Monoisotopic Molecular Weight95.997630538
IUPAC Namemethylphosphonic acid
Traditional Namemethylphosphonic acid
CAS Registry NumberNot Available
SMILES
CP(O)(O)=O
InChI Identifier
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
InChI KeyYACKEPLHDIMKIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.89ALOGPS
logP-1.2ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.18 m³·mol⁻¹ChemAxon
Polarizability6.91 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]+121.46630932474
DeepCCS[M-H]-118.81830932474
DeepCCS[M-2H]-155.09630932474
DeepCCS[M+Na]+129.6230932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-139.032859911
AllCCS[M+HCOO]-145.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylphosphonic acidCP(O)(O)=O2048.3Standard polar33892256
Methylphosphonic acidCP(O)(O)=O861.4Standard non polar33892256
Methylphosphonic acidCP(O)(O)=O932.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)O1045.6Semi standard non polar33892256
Methylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)O978.8Standard non polar33892256
Methylphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)O1295.2Standard polar33892256
Methylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(C)(=O)O[Si](C)(C)C1088.4Semi standard non polar33892256
Methylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(C)(=O)O[Si](C)(C)C1128.9Standard non polar33892256
Methylphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(C)(=O)O[Si](C)(C)C1083.0Standard polar33892256
Methylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O1294.1Semi standard non polar33892256
Methylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O1247.9Standard non polar33892256
Methylphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O1469.2Standard polar33892256
Methylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O[Si](C)(C)C(C)(C)C1554.0Semi standard non polar33892256
Methylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O[Si](C)(C)C(C)(C)C1575.7Standard non polar33892256
Methylphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)O[Si](C)(C)C(C)(C)C1390.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphonic acid 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 - Methylphosphonic acid 10V, Positive-QTOFsplash10-0002-9000000000-953ee27b6d4d39a23d752015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 20V, Positive-QTOFsplash10-0002-9000000000-e9ec86660662691051292015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 40V, Positive-QTOFsplash10-00ls-9000000000-cfc27ecfe46b6bae99b82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 10V, Negative-QTOFsplash10-0006-9000000000-548aafc3bd5ffd117ef42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 20V, Negative-QTOFsplash10-004i-9000000000-794c4f4a660b80340d802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-41de8276110f43fd3d442015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 10V, Positive-QTOFsplash10-0002-9000000000-27d68e801482e0c96fc72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 20V, Positive-QTOFsplash10-0032-9000000000-fae35420c79329557d652021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 40V, Positive-QTOFsplash10-01t9-9000000000-9e51f8409702ef54b7552021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 10V, Negative-QTOFsplash10-0006-9000000000-26a762900090ff5befc92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 20V, Negative-QTOFsplash10-004i-9000000000-fcafc7ee01c9b99fcf8f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-1fff7b868f217d05497e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 IDC00000791
Chemspider ID13220
KEGG Compound IDC20396
BioCyc IDCPD0-1068
BiGG IDNot Available
Wikipedia LinkMethylphosphonic acid
METLIN IDNot Available
PubChem Compound13818
PDB IDNot Available
ChEBI ID45129
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 ReferencesNot Available