Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37149
Common Name:	Nicotinamide ribotide
Systematic Name:	3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
RefMet Name:	Nicotinamide ribotide
Synonyms:	[PubChem Synonyms]
Exact Mass:	334.0566 (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:	C11H15N2O8P
InChIKey:	DAYLJWODMCOQEW-TURQNECASA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyridine nucleotides [C0001297]
ClassyFire subclass:	Nicotinamide nucleotides [C0001268]
ClassyFire direct parent:	Nicotinamide nucleotides [C0001268]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c[n+](c1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O1)O)O)C(=O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14180
CHEBI ID:	16171
HMDB ID:	HMDB0000229
KEGG ID:	C00455
Chemspider ID:	13553
METLIN ID:	5238
BMRB ID:	bmse000260
MetaCyc ID:	NICOTINAMIDE_NUCLEOTIDE
NP-MRD ID(NMR):	NP0002669
Plant Metabolite Hub(Pmhub):	MS000009931

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	264.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	168.32 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	-0.88
Molar Refractivity:	70.88
Fraction sp3 Carbons:	0.45
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG 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