Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37620
Common Name:	Nicotinic acid mononucleotide
Systematic Name:	3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1$l^{5}-pyridin-1-ylium
RefMet Name:	Nicotinic acid mononucleotide
Synonyms:	[PubChem Synonyms]
Exact Mass:	337.0563 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H16NO9P
InChIKey:	OGCWVIVNTBZPBW-BHRXDNSCSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Pentose phosphates [C0002259]
SMILES:	C1=CC(C[N+](=C1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O1)O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53477721
CHEBI ID:	15763
HMDB ID:	HMDB0001132
KEGG ID:	C01185
METLIN ID:	6026
MetaCyc ID:	NICOTINATE_NUCLEOTIDE
Plant Metabolite Hub(Pmhub):	MS000009927

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	276.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.66 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	-0.85
Molar Refractivity:	70.80
Fraction sp3 Carbons:	0.64
sp3 Carbons:	7

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y