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Showing metabocard for Metaphosphoric acid (HMDB0254505)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:50:29 UTC
Update Date2021-09-26 23:08:32 UTC
HMDB IDHMDB0254505
Secondary Accession NumbersNone
Metabolite Identification
Common NameMetaphosphoric acid
Descriptionoxophosphinic acid belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. oxophosphinic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on oxophosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metaphosphoric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metaphosphoric acid 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 HMDB0254505 (Metaphosphoric acid)

Structure #1
  Mrv0541 02241207192D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
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3D MOL for HMDB0254505 (Metaphosphoric acid)

HMDB0254505
     RDKit          3D
Metaphosphoric acid
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.5072   -1.1078   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.0009   -0.0143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9170    1.4549    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.4314    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.0834   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
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3D SDF for HMDB0254505 (Metaphosphoric acid)

Structure #1
  Mrv0541 02241207192D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254505

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)

> <INCHI_KEY>
UEZVMMHDMIWARA-UHFFFAOYSA-N

> <FORMULA>
HO3P

> <MOLECULAR_WEIGHT>
79.9799

> <EXACT_MASS>
79.96633041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.289112339529514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxophosphinic acid

> <JCHEM_LOGP>
-0.9081999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91820936621187

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
12.2864

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxophosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254505 (Metaphosphoric acid)

HMDB0254505
     RDKit          3D
Metaphosphoric acid
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.5072   -1.1078   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.0009   -0.0143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9170    1.4549    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.4314    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.0834   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
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PDB for HMDB0254505 (Metaphosphoric 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  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.770   1.334   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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0254505 (Metaphosphoric acid)

COMPND    HMDB0254505
HETATM    1  O1  UNL     1      -1.507  -1.108  -0.082  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.472   0.001  -0.014  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.917   1.455   0.041  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.129  -0.431   0.301  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.767   0.083  -0.245  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4
CONECT    4    5
END
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SMILES for HMDB0254505 (Metaphosphoric acid)

OP(=O)=O
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INCHI for HMDB0254505 (Metaphosphoric acid)

InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OxophosphinateGenerator
Phosphenic acidMeSH
Metaphosphoric acidMeSH
Phosphonic acidGenerator
Chemical FormulaHO3P
Average Molecular Weight79.9799
Monoisotopic Molecular Weight79.96633041
IUPAC Nameoxophosphinic acid
Traditional Nameoxophosphinic acid
CAS Registry NumberNot Available
SMILES
OP(=O)=O
InChI Identifier
InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
InChI KeyUEZVMMHDMIWARA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
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
PropertyValueSource
logP-0.91ChemAxon
pKa (Strongest Acidic)11.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.29 m³·mol⁻¹ChemAxon
Polarizability4.29 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]+124.7830932474
DeepCCS[M-H]-122.09130932474
DeepCCS[M-2H]-158.58430932474
DeepCCS[M+Na]+132.99630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4371 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid698.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid387.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid305.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid145.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid325.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)639.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid587.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid58.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid678.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA341.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water384.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Metaphosphoric acidOP(=O)=O1273.2Standard polar33892256
Metaphosphoric acidOP(=O)=O755.2Standard non polar33892256
Metaphosphoric acidOP(=O)=O805.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Metaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)=O953.2Semi standard non polar33892256
Metaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)=O982.4Standard non polar33892256
Metaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)=O1326.9Standard polar33892256
Metaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)=O1216.2Semi standard non polar33892256
Metaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)=O1250.5Standard non polar33892256
Metaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)=O1434.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metaphosphoric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-e701444caf8c140f70582021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metaphosphoric 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 - Metaphosphoric acid 10V, Positive-QTOFsplash10-001i-9000000000-408a359af20bf71db0c22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 20V, Positive-QTOFsplash10-001i-9000000000-408a359af20bf71db0c22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 40V, Positive-QTOFsplash10-001i-9000000000-408a359af20bf71db0c22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 10V, Negative-QTOFsplash10-004i-9000000000-b06875719593bee60cd22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 20V, Negative-QTOFsplash10-004i-9000000000-b06875719593bee60cd22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 40V, Negative-QTOFsplash10-004i-9000000000-b06875719593bee60cd22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 10V, Positive-QTOFsplash10-001i-9000000000-9bf8d71fcf21f56edb862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 20V, Positive-QTOFsplash10-001i-9000000000-9bf8d71fcf21f56edb862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 40V, Positive-QTOFsplash10-03di-9000000000-6f861efe8151f95e430e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 10V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metaphosphoric acid 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart 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 ID2341689
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 ]