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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:20:59 UTC
Update Date2023-02-21 17:29:59 UTC
HMDB IDHMDB0060440
Secondary Accession Numbers
  • HMDB60440
Metabolite Identification
Common NameBenzoyl phosphate
DescriptionBenzoyl phosphate belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Benzoyl phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzoyl phosphate exists in all living organisms, ranging from bacteria to humans. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Structure
Data?1677000599
Synonyms
ValueSource
Benzoyl phosphoric acidGenerator
Chemical FormulaC7H7O5P
Average Molecular Weight202.1012
Monoisotopic Molecular Weight202.003109846
IUPAC Name(benzoyloxy)phosphonic acid
Traditional Namebenzoyl phosphate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
InChI KeySYLLWWIXOMLOPY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Benzoyl
  • Acyl phosphate
  • Organic phosphoric acid derivative
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility4.7 g/LALOGPS
logP0.37ALOGPS
logP1.18ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.47 m³·mol⁻¹ChemAxon
Polarizability16.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.93731661259
DarkChem[M-H]-139.27831661259
DeepCCS[M+H]+121.70730932474
DeepCCS[M-H]-119.47730932474
DeepCCS[M-2H]-154.96630932474
DeepCCS[M+Na]+129.40630932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.632859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzoyl phosphateOP(O)(=O)OC(=O)C1=CC=CC=C12603.0Standard polar33892256
Benzoyl phosphateOP(O)(=O)OC(=O)C1=CC=CC=C11553.0Standard non polar33892256
Benzoyl phosphateOP(O)(=O)OC(=O)C1=CC=CC=C11689.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C11676.5Semi standard non polar33892256
Benzoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C11731.9Standard non polar33892256
Benzoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C12305.5Standard polar33892256
Benzoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C1704.4Semi standard non polar33892256
Benzoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C1837.9Standard non polar33892256
Benzoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C2003.4Standard polar33892256
Benzoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C11894.3Semi standard non polar33892256
Benzoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C11964.6Standard non polar33892256
Benzoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C1=CC=CC=C12442.7Standard polar33892256
Benzoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2118.7Semi standard non polar33892256
Benzoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2233.3Standard non polar33892256
Benzoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2277.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzoyl phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-fa6bf0d68f4c1b6c7a7d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoyl phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoyl phosphate 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 - Benzoyl phosphate 10V, Positive-QTOFsplash10-0udi-0190000000-b7ab9366ad7b160e3ae72015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 20V, Positive-QTOFsplash10-0udi-0290000000-8cf10a5c72a80e97bb0d2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 40V, Positive-QTOFsplash10-0udi-9500000000-ae6d2a56658efdaf0fae2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 10V, Negative-QTOFsplash10-0fb9-9050000000-8b86aed878f717b91ff02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-6d93095febd270c3db0c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-c1a394a2999d8bf9eb612015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 10V, Positive-QTOFsplash10-0a4i-0900000000-dd2b67f62edca92722332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 20V, Positive-QTOFsplash10-0a4i-0900000000-38731571e715d02bee8b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 40V, Positive-QTOFsplash10-056r-9500000000-da09c52ea0e8450398152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 10V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDC06206
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151426
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in acylphosphatase activity
Specific function:
Its physiological role is not yet clear.
Gene Name:
ACYP2
Uniprot ID:
P14621
Molecular weight:
11139.52
Reactions
Benzoyl phosphate + Water → Benzoic acid + Phosphatedetails
General function:
Involved in acylphosphatase activity
Specific function:
Its physiological role is not yet clear.
Gene Name:
ACYP1
Uniprot ID:
P07311
Molecular weight:
11260.84
Reactions
Benzoyl phosphate + Water → Benzoic acid + Phosphatedetails