Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68665
Common Name:	Nicotinamide purin-6-ol-dinucleotide
Systematic Name:	[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate
RefMet Name:	Nicotinamide purin-6-ol-dinucleotide
Synonyms:	AC1L9956; Nicotinamide hypoxanthine dinucleotide; C04423 [PubChem Synonyms]
Exact Mass:	665.1010 (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:	C21H27N6O15P2
InChIKey:	DGVSIBCCYUVRNA-NNYOXOHSSA-O
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
SMILES:	c1cc(c[n+](c1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](n3cnc4c3[nH]cnc4=O)O2)O)O)O1)O)O)C(=O)N
Studies:	Available studies (via RefMet name)

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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