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Record Information
Version	2.0
Creation Date	2012-07-30 14:54:40 -0600
Update Date	2015-06-03 17:20:42 -0600
Secondary Accession Numbers	ECMDB21135
Identification
Name:	2(alpha-D-Mannosyl-6-phosphate)-D-glycerate
Description	2(alpha-d-mannosyl-6-phosphate)-d-glycerate belongs to the class of Hexoses. These are monosaccharides in which the sugar unit is a hexose. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xb4ce6724> Close
Synonyms:	2(α-D-mannosyl-6-phosphate)-D-glycerate 2(α-D-mannosyl-6-phosphoric acid)-D-glyceric acid 2(a-D-Mannosyl-6-phosphate)-D-glycerate 2(a-D-Mannosyl-6-phosphoric acid)-D-glyceric acid 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate 2(alpha-D-Mannosyl-6-phosphate)-D-glyceric acid 2(alpha-D-Mannosyl-6-phosphoric acid)-D-glyceric acid 2(α-D-Mannosyl-6-phosphate)-D-glycerate 2(α-D-Mannosyl-6-phosphoric acid)-D-glyceric acid
Chemical Formula:	C9H14O12P
Weight:	Average: 345.174 Monoisotopic: 345.022287424
InChI Key:	BOLXAGHGKNGVBE-UHFFFAOYSA-K
InChI:	InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3
CAS number:	Not Available
IUPAC Name:	3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate
Traditional IUPAC Name:	3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate
SMILES:	OCC(OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O)C([O-])=O
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	Fatty acyl glycosides of mono- and disaccharides O-glycosyl compounds Monosaccharide phosphates Sugar acids and derivatives Beta hydroxy acids and derivatives Oxanes Alkyl phosphates Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic anions
Substituents	Hexose phosphate Fatty acyl glycoside of mono- or disaccharide Fatty acyl glycoside O-glycosyl compound Glycosyl compound Monosaccharide phosphate Sugar acid Glyceric_acid Beta-hydroxy acid Fatty acyl Alkyl phosphate Phosphoric acid ester Oxane Organic phosphoric acid derivative Hydroxy acid Secondary alcohol Oxacycle Organoheterocyclic compound Polyol Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Acetal Organic oxide Hydrocarbon derivative Primary alcohol Carbonyl group Alcohol Organic anion Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	a small molecule (CPD0-1063 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 84.8 g/L ALOGPS logP -2.1 ALOGPS logP -3.4 ChemAxon logS -0.67 ALOGPS pKa (Strongest Acidic) 1.22 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 11 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 211.93 Ų ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 72.26 m³·mol⁻¹ ChemAxon Polarizability 27.8 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 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:	Phosphoenolpyruvic acid + 2(alpha-D-Mannosyl)-D-glycerate > 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate + Pyruvic acid Water + 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate > Glyceric acid + Mannose 6-phosphate Phosphoenolpyruvic acid + 2(alpha-D-Mannosyl)-D-glycerate > 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate + Pyruvic acid 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate + Water <> Mannose 6-phosphate + Glyceric acid 2(alpha-D-Mannosyl)-D-glycerate + HPr - phosphorylated > 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate + HPr
SMPDB Pathways:	inner membrane transport PW000786
KEGG Pathways:	Not Available
EcoCyc Pathways:	2-O-α-mannosyl-D-glycerate degradation PWY0-1300
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0002-2219000000-37b0f1e4c7c55a6fc345 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-052r-9503000000-75ba96dc044035a01b88 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052r-9600000000-86e1db55f63879f465e6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-2209000000-26d2bea59ac23966f96e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4u-7903000000-cfb4e6d22e02a4143eec View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9200000000-273e01a5cf6ad8a79781 View in MoNA 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 60331 HMDB ID Not Available Pubchem Compound ID 46906104 Kegg ID C16699 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID CPD0-1063 EcoCyc ID CPD0-1063

Enzymes

Transporters