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Record Information
Version	2.0
Creation Date	2012-05-31 14:52:27 -0600
Update Date	2015-06-03 17:20:21 -0600
Secondary Accession Numbers	ECMDB20594
Identification
Name:	NMNH
Description	NMNH is a member of the chemical class known as Nicotinamide Nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa7e76b14> Close
Synonyms:	Nicotinamide mononucleotide (reduced)
Chemical Formula:	C11H17N2O8P
Weight:	Average: 336.235 Monoisotopic: 336.072252042
InChI Key:	XQHMUSRSLNRVGA-TURQNECASA-N
InChI:	InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
CAS number:	Not Available
IUPAC Name:	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid
Traditional IUPAC Name:	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-4H-pyridine-3-carboximidic acid
SMILES:	[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=CCC(=C2)C(O)=N)[C@]([H])(O)[C@]1([H])O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.
Kingdom	Organic compounds
Super Class	Nucleosides, nucleotides, and analogues
Class	Pyridine nucleotides
Sub Class	Nicotinamide nucleotides
Direct Parent	Nicotinamide nucleotides
Alternative Parents	Pentose phosphates Glycosylamines Monosaccharide phosphates N-substituted nicotinamides Monoalkyl phosphates Dihydropyridines Tetrahydrofurans Vinylogous amides 1,2-diols Primary carboxylic acid amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Nicotinamide-nucleotide Pentose phosphate Pentose-5-phosphate Glycosyl compound N-glycosyl compound Monosaccharide phosphate N-substituted nicotinamide Pentose monosaccharide Dihydropyridine Monoalkyl phosphate Hydropyridine Alkyl phosphate Monosaccharide Phosphoric acid ester Organic phosphoric acid derivative Vinylogous amide Tetrahydrofuran Carboxamide group 1,2-diol Secondary alcohol Primary carboxylic acid amide Organoheterocyclic compound Azacycle Enamine Oxacycle Carboxylic acid derivative Organic nitrogen compound Carbonyl group Alcohol Hydrocarbon derivative Organic oxide Organopnictogen compound Organonitrogen compound Organooxygen compound Organic oxygen compound Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	nicotinamide mononucleotide (CHEBI:74452 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 8.27 g/L ALOGPS logP -1.7 ALOGPS logP -2.8 ChemAxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.21 ChemAxon pKa (Strongest Basic) 8.15 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 9 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 163.77 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 83.65 m³·mol⁻¹ ChemAxon Polarizability 29.54 ų ChemAxon Number of Rings 2 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:	NADH + Water > Hydrogen ion + NMNH + Adenosine monophosphate
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
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_6) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-1239000000-73855f938d7faf32a13b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-05wk-7976000000-748f625fbf699d43ea0d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0fb9-3900000000-e898d58d4a134c5a6405 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-002r-8419000000-0d3e4f9a8097e0f97c95 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9300000000-a66a98e5a3fe3e97205a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-d1512174e0f7e24dbbf7 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 74452 HMDB ID Not Available Pubchem Compound ID 25246098 Kegg ID Not Available ChemSpider ID 8149841 Wikipedia ID National Museum of Natural History BioCyc ID NMNH EcoCyc ID NMNH

Enzymes