Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71889
Common Name:	NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
Systematic Name:	tetrasodium;[2-adenin-9-yl-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	833.0190 (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:	C21H26N7Na4O17P3
InChIKey:	WYWWVJHQDVCHKF-UHFFFAOYSA-J
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	(5'->5')-dinucleotides [C0003468]
ClassyFire subclass:	(5'->5')-dinucleotides [C0003468]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C1=CN(C=C(C1)C(=O)N)C1C(C(C(COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(n3cnc4c(N)ncnc34)O2)OP(=O)([O-])[O-])O)O1)O)O.[Na+].[Na+].[Na+].[Na+]
Studies:	-

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External database links:

PubChem CID:

12598259

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