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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:53 -0600
Update Date	2015-06-03 17:20:51 -0600
Secondary Accession Numbers	ECMDB21197
Identification
Name:	D-Allose 6-phosphate
Description	Allose-6-phosphate is an ester of allose with phosphoric acid,, made in the course of allose metabolism. Allose is an aldohexose sugar. It is a relatively rare monosaccharide.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xacdedf1c> Close
Synonyms:	6-O-Phosphono-D-allose A-D-Glucose 6- phosphate a-D-Glucose 6- phosphoric acid a-D-Glucose 6-phosphate a-D-Glucose 6-phosphoric acid a-D-Hexose 6-phosphate a-D-Hexose 6-phosphoric acid Alpha-D-Glucose 6- phosphate alpha-D-Glucose 6- phosphoric acid Alpha-D-Glucose 6-phosphate alpha-D-Glucose 6-phosphoric acid Alpha-D-Hexose 6-phosphate alpha-D-Hexose 6-phosphoric acid D(+)-Glucopyranose 6-phosphate D(+)-Glucopyranose 6-phosphoric acid D-Allose 6-(hydrogen phosphate) D-Allose 6-(hydrogen phosphoric acid) D-Allose 6-phosphate D-Allose 6-phosphoric acid D-Allose-6-P D-Glucose 6-phosphate D-Glucose 6-phosphoric acid D-Glucose-6-dihydrogen phosphate D-Glucose-6-dihydrogen phosphoric acid D-Hexose 6-phosphate D-Hexose 6-phosphoric acid Glucose 6-phosphate Glucose 6-phosphoric acid Glucose-6-phosphate Glucose-6-phosphoric acid Robison ester α-D-Glucose 6- phosphate α-D-Glucose 6- phosphoric acid α-D-Glucose 6-phosphate α-D-Glucose 6-phosphoric acid α-D-Hexose 6-phosphate α-D-Hexose 6-phosphoric acid
Chemical Formula:	C6H13O9P
Weight:	Average: 260.1358 Monoisotopic: 260.029718526
InChI Key:	NBSCHQHZLSJFNQ-IVMDWMLBSA-N
InChI:	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
CAS number:	56-73-5
IUPAC Name:	{[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name:	[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid
SMILES:	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Hexose phosphates
Alternative Parents	Monosaccharide phosphates Monoalkyl phosphates Oxanes Secondary alcohols Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Substituents	Hexose phosphate Monosaccharide phosphate Monoalkyl phosphate Organic phosphoric acid derivative Alkyl phosphate Oxane Phosphoric acid ester Hemiacetal Secondary alcohol Oxacycle Organoheterocyclic compound Polyol Hydrocarbon derivative Alcohol Organic oxide Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Liquid
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 31.4 g/L ALOGPS logP -2.1 ALOGPS logP -3.1 ChemAxon logS -0.92 ALOGPS pKa (Strongest Acidic) 1.22 ChemAxon pKa (Strongest Basic) -3.6 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 156.91 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 46.8 m³·mol⁻¹ ChemAxon Polarizability 20.53 ų ChemAxon Number of Rings 1 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:	D-Allose + Adenosine triphosphate > ADP + D-Allose 6-phosphate + Hydrogen ion D-Allose 6-phosphate <> D-Allulose-6-phosphate Adenosine triphosphate + D-Allose > ADP + D-Allose 6-phosphate D-Allose 6-phosphate > D-Allulose-6-phosphate Adenosine triphosphate + D-Allose <> ADP + D-Allose 6-phosphate
SMPDB Pathways:	Not Available
KEGG Pathways:	Fructose and mannose metabolism ec00051 Microbial metabolism in diverse environments ec01120
EcoCyc Pathways:	D-allose degradation PWY0-44
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-0490000000-1a5b3049c27a2a9b8996 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03dm-4940000000-cbc695bef22278b36879 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0uka-8900000000-320e52be29673422365e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a6r-6290000000-e76ad7d6142e19f5a9c2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9000000000-e27be76de6d71ada7083 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-9540d84c7e74555e7a01 View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 17942 HMDB ID HMDB01401 Pubchem Compound ID 208 Kegg ID C02962 ChemSpider ID 9826554 Wikipedia ID Not Available BioCyc ID D-ALLOSE-6-PHOSPHATE EcoCyc ID D-ALLOSE-6-PHOSPHATE

Enzymes