Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57050
Common Name:	ADP-D-ribose 1'',2''-cyclic phosphate
Systematic Name:	adenosine 5'-[3-(1,2-O-phospho-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]
RefMet Name:	ADP-D-ribose 1'',2''-cyclic phosphate
Synonyms:	ADP-ribose 1'',2''-cyclic phosphate; ADP-ribose 1''-2'' cyclic phosphate; Appr>p [PubChem Synonyms]
Exact Mass:	621.0274 (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:	C15H22N5O16P3
InChIKey:	NPSPRYXPOGPCPM-KEOHHSTQSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine nucleotide sugars [C0001293]
ClassyFire direct parent:	Purine nucleotide sugars [C0001293]
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O)O2)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	42626432
CHEBI ID:	48582

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