Record Information
Version1.0
Creation date2011-09-21 00:13:47 UTC
Update date2020-09-17 15:40:29 UTC
Primary IDFDB022424
Secondary Accession Numbers
  • FDB030714
Chemical Information
FooDB NameCarbamoylphosphate
DescriptionCarbamoyl phosphate, also known as carbamoyl-p or phosphate, carbamyl, belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Carbamoyl phosphate is a moderately acidic compound (based on its pKa). Carbamoyl phosphate exists in all living species, ranging from bacteria to humans. Within humans, carbamoyl phosphate participates in a number of enzymatic reactions. In particular, carbamoyl phosphate can be biosynthesized from L-glutamine and hydrogen carbonate through the action of the enzyme cad protein. In addition, carbamoyl phosphate can be converted into ureidosuccinic acid through the action of the enzyme cad protein. Its enzymatic counterpart, carbamoyl phosphate synthetase I (CPS I), interacts with a class of molecules called sirtuins, NAD dependent protein deacetylases, and ATP to form carbamoyl phosphate. It is produced from bicarbonate, ammonia (derived from amino acids), and phosphate (from ATP). In humans, carbamoyl phosphate is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, Carbamoyl phosphate has been detected, but not quantified in, several different foods, such as cucurbita, peanuts, common oregano, figs, and chinese water chestnuts. This could make carbamoyl phosphate a potential biomarker for the consumption of these foods. Carbamoyl phosphate is a potentially toxic compound.
CAS Number590-55-6
Structure
Thumb
Synonyms
SynonymSource
Aminocarbonyl dihydrogen phosphateChEBI
Carbamic phosphoric monoanhydrideChEBI
Carbamyl phosphateChEBI
Monocarbamoyl phosphateChEBI
Phosphoric acid mono(formamide)esterChEBI
Aminocarbonyl dihydrogen phosphoric acidGenerator
Carbamoyl phosphoric acidGenerator
Carbamyl phosphoric acidGenerator
Monocarbamoyl phosphoric acidGenerator
Phosphate mono(formamide)esterGenerator
Carbamic acid monoanhydride with phosphorateHMDB
Carbamic acid monoanhydride with phosphoric acidHMDB
Carbamoyl-PHMDB
Carbamoyl-phosphateHMDB
CarbamoylphosphateHMDB
Carbamyl-phosphateHMDB
Phosphate, carbamylMeSH, HMDB
Phosphate, carbamoylMeSH, HMDB
(Carbamoyloxy)phosphonic acidHMDB
Carbamoyl phosphateHMDB
Aminocarbonyl dihydrogen ateChEBI
Aminocarbonyl dihydrogen ic acidGenerator
Carbamic acid monoanhydride with orateHMDB
Carbamic acid monoanhydride with oric acidHMDB
carbamic acid monoanhydride with phosphoratehmdb
carbamic acid monoanhydride with phosphoric acidhmdb
Carbamic oric monoanhydrideChEBI
Carbamoyl ateChEBI
Carbamoyl ic acidGenerator
Carbamoyl-ateHMDB
carbamoyl-Phmdb
carbamoyl-phosphatehmdb
CarbamoylateHMDB
Carbamoylphosphic acidhmdb
Carbamyl ateChEBI
Carbamyl ic acidGenerator
carbamyl phosphatehmdb
Carbamyl-ateHMDB
carbamyl-phosphatehmdb
Monocarbamoyl ateChEBI
Monocarbamoyl ic acidGenerator
ORate mono(formamide)esterGenerator
ORIC ACID MONO(formamide)esterChEBI
Predicted Properties
PropertyValueSource
Water Solubility15.6 g/LALOGPS
logP-1.5ALOGPS
logP-1.2ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.48 m³·mol⁻¹ChemAxon
Polarizability9.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCH4NO5P
IUPAC name(carbamoyloxy)phosphonic acid
InChI IdentifierInChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
InChI KeyFFQKYPRQEYGKAF-UHFFFAOYSA-N
Isomeric SMILESNC(=O)OP(O)(O)=O
Average Molecular Weight141.0199
Monoisotopic Molecular Weight140.982708755
Classification
Description Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic phosphoric acids and derivatives
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCarbamoylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-6a951539300f7f5b64d6Spectrum
Predicted GC-MSCarbamoylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCarbamoylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1e9b8619eed467aca3ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-49d39aaea7b7b239f046Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-ff8b83b8641d1d23539fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9100000000-9b7601209f4777504c50Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-068148ee9b7b7acd6692Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2eef12354837d65af0c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9200000000-df9df6c92477a4e65654Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-82163424a165525ca974Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-959c63a896bb7c629164Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
NMRNot Available
ChemSpider ID272
ChEMBL IDCHEMBL369105
KEGG Compound IDC00169
Pubchem Compound ID278
Pubchem Substance IDNot Available
ChEBI ID17672
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01096
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID34125
KNApSAcK IDNot Available
HET IDCP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCarbamoyl phosphate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Ornithine carbamoyltransferase, mitochondrialOTCP00480
Carbamoyl-phosphate synthase [ammonia], mitochondrialCPS1P31327
Pathways
NameSMPDB LinkKEGG Link
Ammonia RecyclingSMP00009 map00910
Arginine and Proline MetabolismSMP00020 map00330
Glutamate MetabolismSMP00072 map00250
Pyrimidine MetabolismSMP00046 map00240
Urea CycleSMP00059 map00330
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference