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Record Information
Version	2.0
Creation Date	2012-10-10 12:13:38 -0600
Update Date	2015-08-05 16:22:03 -0600
Secondary Accession Numbers	ECMDB23038
Identification
Name:	D-glycero-beta-D-manno-heptose 7-phosphate
Description	D-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa0df2794> Close
Synonyms:	(5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-b-D-lyxopyranose (5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-beta-D-lyxopyranose (5R)-5-[(1R)-1-Hydroxy-2-(phosphonooxy)ethyl]-β-D-lyxopyranose 7-O-phosphono-D-glycero-b-D-manno-Heptopyranose 7-O-phosphono-D-glycero-beta-D-manno-Heptopyranose 7-O-phosphono-D-glycero-β-D-manno-Heptopyranose D-glycero-b-D-manno-Heptose 7-phosphate D-glycero-b-D-manno-Heptose 7-phosphoric acid D-glycero-beta-D-manno-Heptose 7-phosphoric acid D-glycero-β-D-manno-Heptose 7-phosphate D-glycero-β-D-manno-Heptose 7-phosphoric acid
Chemical Formula:	C7H15O10P
Weight:	Average: 290.1618 Monoisotopic: 290.040283212
InChI Key:	SDADNVAZGVDAIM-ZUHYCWGWSA-N
InChI:	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1
CAS number:	Not Available
IUPAC Name:	[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]phosphonic acid
Traditional IUPAC Name:	(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxyphosphonic acid
SMILES:	[H][C@@](O)(COP(O)(O)=O)[C@@]1([H])O[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Phosphate esters
Direct Parent	Monoalkyl phosphates
Alternative Parents	Oxanes Monosaccharides Secondary alcohols Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Substituents	Monoalkyl phosphate Oxane Monosaccharide Secondary alcohol Hemiacetal Oxacycle Organoheterocyclic compound Polyol Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Alcohol Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	D-glycero-D-manno-heptose 7-phosphate (CHEBI:60202 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 34.6 g/L ALOGPS logP -2.3 ALOGPS logP -3.7 ChemAxon logS -0.92 ALOGPS pKa (Strongest Acidic) 1.49 ChemAxon pKa (Strongest Basic) -3.5 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 9 ChemAxon Hydrogen Donor Count 7 ChemAxon Polar Surface Area 177.14 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 52.76 m³·mol⁻¹ ChemAxon Polarizability 23.5 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:	Adenosine triphosphate + D-glycero-beta-D-manno-Heptose 7-phosphate + D-glycero-beta-D-manno-heptose 7-phosphate <> ADP + D-Glycero-D-manno-heptose 1,7-bisphosphate Adenosine triphosphate + D-glycero-beta-D-manno-heptose 7-phosphate > ADP + D-glycero-beta-D-manno-heptose 1,7-bisphosphate
SMPDB Pathways:	Lipopolysaccharide biosynthesis PW000831
KEGG Pathways:	Lipopolysaccharide biosynthesis ec00540 Metabolic pathways eco01100
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_4_22) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-006x-0590000000-cf0166b257c357e9aa63 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-006y-3930000000-f725c6f86f5714882ac0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-053v-9800000000-8a27746c98e1348cfec4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-002s-7970000000-13f2194aaea0b3fc5fb4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9100000000-5a8f6f13adfc10b3b849 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-7c9b227cb839ef2fe8a5 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:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 60202 HMDB ID Not Available Pubchem Compound ID 46906049 Kegg ID C07836 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes