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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:20:59 UTC
Update Date2019-07-23 07:14:20 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?1563866060
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
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-fa6bf0d68f4c1b6c7a7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0190000000-b7ab9366ad7b160e3ae7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0290000000-8cf10a5c72a80e97bb0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9500000000-ae6d2a56658efdaf0faeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-9050000000-8b86aed878f717b91ff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-6d93095febd270c3db0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-c1a394a2999d8bf9eb61Spectrum
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
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