Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78592
Common Name:	NAADP
Systematic Name:	1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylate
RefMet Name:	NAADP
Synonyms:	Nicotinic acid adenine dinucleotide phosphate [PubChem Synonyms]
Exact Mass:	745.0673 (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:	C21H28N6O18P3
InChIKey:	QOTXBMGJKFVZRD-CYMISQMKSA-O
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	(5'->5')-dinucleotides
ClassyFire subclass:	(5'->5')-dinucleotides
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](n3cnc4c(N)ncnc34)O2)OP(=O)(O)O)O)O1)O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	52942301
CHEBI ID:	76072

Calculated physicochemical properties:

No data available

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.