Showing metabocard for Phosphoric acid (BMDB0002142)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:39 UTC
Update Date2020-05-11 20:48:57 UTC
MCDB ID BMDB0002142
Secondary Accession Numbers
  • BMDB02142
Metabolite Identification
Common NamePhosphoric acid
DescriptionPhosphoric acid, also known as phosphate or [po(OH)3], belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Phosphoric acid exists as a solid, possibly soluble (in water), and a moderately acidic compound (based on its pKa) molecule. Phosphoric acid exists in all living species, ranging from bacteria to humans. Phosphoric acid is a potentially toxic compound.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
[PO(OH)3]ChEBI
Acide phosphoriqueChEBI
Acidum phosphoricumChEBI
H3PO4ChEBI
Orthophosphoric acidChEBI
PhosphorsaeureloesungenChEBI
PhosphorsaeureChEBI
Phosphoric acidKegg
OrthophosphateGenerator
Concise etchantMeSH
CondactMeSH
K-EtchantMeSH
Uni-etchMeSH
PhosphateChEBI
Diphosphate tetrasodiumHMDB
MarphosHMDB
NFBHMDB
ortho- Phosphoric acidHMDB
Phosphoric acid (acd/name 4.0)HMDB
Sodium pyrophosphateHMDB
Sodium pyrophosphate decahydrateHMDB
Sodium pyrophosphate decahydrate biochemicaHMDB
SonacHMDB
Tetra-sodium pyrophosphateHMDB
Tetrasodium pyrophosphate 10-hydrateHMDB
Tetrasodium pyrophosphate decahydrateHMDB
White phosphoric acidHMDB
Hydrogen phosphoric acidGenerator
Dihydrogen phosphateHMDB
Hydrogen phosphateHMDB
Chemical FormulaH3O4P
Average Molecular Weight97.9952
Monoisotopic Molecular Weight97.976895096
IUPAC Namephosphoric acid
Traditional Namephosphoric acid
CAS Registry Number14066-19-4
SMILES
OP(O)(O)=O
InChI Identifier
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphates
Direct ParentNon-metal phosphates
Alternative Parents
Substituents
  • Non-metal phosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point42.35 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.436Not Available
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.65 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0002-0794000000-6c866e626b9356994d462014-06-16View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-0394000000-3a469377821d88bd699f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0002-0794000000-6c866e626b9356994d462017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000t-0972000000-2ddd7182426dbace53422017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1805c2208b5ff15a75b12016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e89497592012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec772012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d42012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-9000000000-6f386712e664a4b37a0f2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-9000000000-94c04c712e24776fb3332020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0002-9000000000-9cc1283f5af78eb261242020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-9000000000-c1da993c0996e8d608302020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-002b-9000000000-ccb36e7b3439fcc253132020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-004i-9000000000-e618cbd5a94aa5860a292020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-004i-9000000000-b7f0efd9272b1a27eac42020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-004i-9000000000-8cadeed88c84e8c2b6c22020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-014i-9000000000-093cd2a2a662118d84322020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b82020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0006-0090000000-40333890e636692e79702020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0006-0190000000-52fa21c93ab4c97f8df22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0006-0490000000-32e316211facaa3d3bb22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0005-0960000000-bd7aaa47a8ffd82012d32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0002-0920000000-463d7b1bf72bcc10126f2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0002-0910000000-3c9c666ac95b68e432242020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c12016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14c2016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e62016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf741602016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac52016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d0922016-09-14View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0002142
DrugBank IDDB09394
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013380
KNApSAcK IDC00007408
Chemspider ID979
KEGG Compound IDC00009
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoric_Acid
METLIN IDNot Available
PubChem Compound1004
PDB IDNot Available
ChEBI ID26078
References
Synthesis ReferenceRosso, Janina A.; Rodriguez Nieto, Felipe J.; Gonzalez, Monica C.; Martire, Daniel O. Reactions of phosphate radicals with substituted benzenes. Journal of Photochemistry and Photobiology, A: Chemistry (1998), 116(1), 21-25.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]