Hmdb loader

Showing metabocard for phosphonoacetaldehyde (HMDB0256485)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5) Show 5 proteinsXML
enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:58:30 UTC
Update Date2021-10-01 22:52:03 UTC
HMDB IDHMDB0256485
Secondary Accession NumbersNone
Metabolite Identification
Common Namephosphonoacetaldehyde
DescriptionPhosphonoacetaldehyde, also known as 2-oxoethylphosphonate, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Phosphonoacetaldehyde exists in all living organisms, ranging from bacteria to humans. Phosphonoacetaldehyde 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 Phosphonoacetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphonoacetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically phosphonoacetaldehyde 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256485 (phosphonoacetaldehyde)


  Mrv0541 02231216452D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   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
    0.8250    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256485 (phosphonoacetaldehyde)

HMDB0256485
     RDKit          3D
phosphonoacetaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3079   -1.0473   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.1008   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.1680    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.2410   -0.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4590   -1.1683   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.3431   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7922    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.8602   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -1.0350    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.7941    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.8672   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.3119    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0256485 (phosphonoacetaldehyde)


  Mrv0541 02231216452D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   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
    0.8250    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256485

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

> <INCHI_KEY>
YEMKIGUKNDOZEG-UHFFFAOYSA-N

> <FORMULA>
C2H5O4P

> <MOLECULAR_WEIGHT>
124.0325

> <EXACT_MASS>
123.99254516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.748391812249178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-oxoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.8696854596666668

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191054447993116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.688364318878702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.255448610798288

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.7086

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonoacetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256485 (phosphonoacetaldehyde)

HMDB0256485
     RDKit          3D
phosphonoacetaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3079   -1.0473   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.1008   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.1680    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.2410   -0.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4590   -1.1683   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.3431   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7922    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.8602   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -1.0350    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.7941    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.8672   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.3119    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

PDB for HMDB0256485 (phosphonoacetaldehyde)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       3.850  -1.334   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0256485 (phosphonoacetaldehyde)

COMPND    HMDB0256485
HETATM    1  O1  UNL     1       2.308  -1.047  -0.833  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.849  -0.101  -0.232  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.728  -0.168   0.724  1.00  0.00           C  
HETATM    4  P1  UNL     1      -0.799  -0.241  -0.326  1.00  0.00           P  
HETATM    5  O2  UNL     1      -0.459  -1.168  -1.496  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.068   1.343  -0.844  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.102  -0.792   0.559  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.311   0.860  -0.441  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.734  -1.035   1.390  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.665   0.794   1.283  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.261   1.867  -0.028  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.907  -0.312   0.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5    5    6    7
CONECT    6   11
CONECT    7   12
END
Download

SMILES for HMDB0256485 (phosphonoacetaldehyde)

OP(O)(=O)CC=O
Download

INCHI for HMDB0256485 (phosphonoacetaldehyde)

InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-OxoethylphosphonateChEBI
2-PhosphonoacetaldehydeChEBI
2-Oxoethylphosphonic acidGenerator
AcetylphosphonateMeSH
Chemical FormulaC2H5O4P
Average Molecular Weight124.0325
Monoisotopic Molecular Weight123.99254516
IUPAC Name(2-oxoethyl)phosphonic acid
Traditional Namephosphonoacetaldehyde
CAS Registry NumberNot Available
SMILES
OP(O)(=O)CC=O
InChI Identifier
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
InChI KeyYEMKIGUKNDOZEG-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
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-1.1ALOGPS
logP-1.9ChemAxon
logS-0.73ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.71 m³·mol⁻¹ChemAxon
Polarizability8.75 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]+119.77530932474
DeepCCS[M-H]-116.94230932474
DeepCCS[M-2H]-153.51430932474
DeepCCS[M+Na]+128.07830932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
phosphonoacetaldehydeOP(O)(=O)CC=O2314.3Standard polar33892256
phosphonoacetaldehydeOP(O)(=O)CC=O1075.1Standard non polar33892256
phosphonoacetaldehydeOP(O)(=O)CC=O1197.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
phosphonoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CC=O1346.0Semi standard non polar33892256
phosphonoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CC=O1225.1Standard non polar33892256
phosphonoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CC=O1794.0Standard polar33892256
phosphonoacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O1374.7Semi standard non polar33892256
phosphonoacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O1380.6Standard non polar33892256
phosphonoacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O1964.9Standard polar33892256
phosphonoacetaldehyde,2TMS,isomer #1C[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C1398.1Semi standard non polar33892256
phosphonoacetaldehyde,2TMS,isomer #1C[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C1343.4Standard non polar33892256
phosphonoacetaldehyde,2TMS,isomer #1C[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C1400.4Standard polar33892256
phosphonoacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C1441.7Semi standard non polar33892256
phosphonoacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C1403.8Standard non polar33892256
phosphonoacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C1614.6Standard polar33892256
phosphonoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1475.1Semi standard non polar33892256
phosphonoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1464.2Standard non polar33892256
phosphonoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1447.0Standard polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CC=O1606.6Semi standard non polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CC=O1468.8Standard non polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CC=O1926.5Standard polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O1628.6Semi standard non polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O1586.8Standard non polar33892256
phosphonoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O2113.2Standard polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C(C)(C)C1844.9Semi standard non polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C(C)(C)C1768.5Standard non polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CC=O)O[Si](C)(C)C(C)(C)C1677.2Standard polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C(C)(C)C1888.8Semi standard non polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C(C)(C)C1832.3Standard non polar33892256
phosphonoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CP(=O)(O)O[Si](C)(C)C(C)(C)C1877.0Standard polar33892256
phosphonoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2084.2Semi standard non polar33892256
phosphonoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2059.7Standard non polar33892256
phosphonoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1802.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - phosphonoacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-9400000000-94bb02803b93b2d7a4ca2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - phosphonoacetaldehyde 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 - phosphonoacetaldehyde 10V, Positive-QTOFsplash10-004i-1900000000-ce5f1d31b9e1260d2ae62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphonoacetaldehyde 20V, Positive-QTOFsplash10-0037-9300000000-1cf50dd723b4390d6a9f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphonoacetaldehyde 40V, Positive-QTOFsplash10-053r-9200000000-ae3f78ad353e2ce27ac42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphonoacetaldehyde 10V, Negative-QTOFsplash10-00di-2900000000-49883056142c18647f432017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphonoacetaldehyde 20V, Negative-QTOFsplash10-0uk9-5900000000-06ca1379a75e573efdd12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phosphonoacetaldehyde 40V, Negative-QTOFsplash10-002f-9200000000-67f1e5ae5f118e5422432017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDDB03174
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00000799
Chemspider ID476
KEGG Compound IDC03167
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18124
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 ]

Enzymes

Enzyme Details
1. Bifunctional phosphonoacetaldehyde hydrolase/aminoethylphosphonate transaminase
General function:
Not Available
Specific function:
Involved in phosphonate degradation.
Gene Name:
PHNXW
Uniprot ID:
Q183T0
Molecular weight:
72043.095
Enzyme Details
2. Phosphonoacetaldehyde hydrolase
General function:
Not Available
Specific function:
Involved in phosphonate degradation.
Gene Name:
PHNX
Uniprot ID:
Q5PFR1
Molecular weight:
28534.35
Enzyme Details
3. 2-aminoethylphosphonate--pyruvate transaminase
General function:
Not Available
Specific function:
Involved in phosphonate degradation.
Gene Name:
PHNW
Uniprot ID:
A6L4N0
Molecular weight:
40763.395
Enzyme Details
4. 2-aminoethylphosphonate--pyruvate transaminase
General function:
Not Available
Specific function:
Involved in phosphonate degradation.
Gene Name:
PHNW
Uniprot ID:
Q5PFR0
Molecular weight:
40295.59
Enzyme Details
5. Phosphonoacetaldehyde hydrolase
General function:
Not Available
Specific function:
Involved in phosphonate degradation.
Gene Name:
PHNX
Uniprot ID:
A6LFV1
Molecular weight:
29556.865