Metabolomics Structure Database

 
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:
Formula:C21H28N6O18P3
InChIKey:QOTXBMGJKFVZRD-CYMISQMKSA-O
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:(5'->5')-dinucleotides [C0003468]
ClassyFire subclass:(5'->5')-dinucleotides [C0003468]
SMILES:Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)[n+]2cc(ccc2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:52942301
CHEBI ID:76072

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

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