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Record Information
Version	2.0
Creation Date	2015-07-14 14:29:19 -0600
Update Date	2015-07-23 12:07:41 -0600
Secondary Accession Numbers	ECMDB23992
Identification
Name:	Carboxyphosphate
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xac4dbf8c> Close
Synonyms:	Carbonate, monoanhydride with phosphate, ion(2-) Carbonic acid, monoanhydride with phosphoric acid, ion(2-) Carbonic-phosphoric anhydride Carboxy phosphate Carboxy phosphoric acid Carboxyphosphate Carboxyphosphoric acid
Chemical Formula:	CH3O6P
Weight:	Average: 142.003 Monoisotopic: 141.966724815
InChI Key:	LQQCGEGRINLHDP-UHFFFAOYSA-N
InChI:	InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)
CAS number:	Not Available
IUPAC Name:	(carboxyoxy)phosphonic acid
Traditional IUPAC Name:	carboxyoxyphosphonic acid
SMILES:	OC(=O)OP(O)(O)=O
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Not Available
Direct Parent	Organic phosphoric acids and derivatives
Alternative Parents	Organic carbonic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Organic phosphoric acid derivative Carbonic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 12.5 g/L ALOGPS logP -1.6 ALOGPS logP -0.4 ChemAxon logS -1.1 ALOGPS pKa (Strongest Acidic) 2.19 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 104.06 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 20.66 m³·mol⁻¹ ChemAxon Polarizability 8.65 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2 Adenosine triphosphate + L-Glutamine + Hydrogen carbonate + Water + Ammonia + Carbamic acid + Carboxyphosphate <>2 ADP + Phosphate + L-Glutamate + Carbamoylphosphate
SMPDB Pathways:	Pyrimidine metabolism PW000942
KEGG Pathways:	Alanine, aspartate and glutamate metabolism ec00250 Metabolic pathways eco01100 Pyrimidine metabolism ec00240
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0007-8900000000-91cd1bd8db20d4c76f86 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0002-9100000000-1090227de7fb90e690e4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-000t-9000000000-0c83a0c51f343d4f7dda View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-002b-9100000000-e5e3900a6ec7fe53ef32 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9000000000-9997b83bf2d4f914bdc1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-d4a56ece1e7d450beb01 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 90099 HMDB ID Not Available Pubchem Compound ID 195870 Kegg ID C20969 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available