Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52666
Common Name:	1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate
Systematic Name:	2,3,4,5,6-pentakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)
Synonyms:	(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate; 1-Diphosinositol pentakisphosphate; 1-Dpipk; 1-PP-IP5; D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate); Diphospho-myo-inositol pentakisphosphate; Diphosphoinositol pentakisphosphate; PP-IP(5) [PubChem Synonyms]
Exact Mass:	739.8277 (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:	C6H19O27P7
InChIKey:	UPHPWXPNZIOZJL-UOTPTPDRSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Inositol phosphates [C0002511]
SMILES:	[C@H]1([C@H]([C@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Studies:	-

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PubChem CID:	127296
CHEBI ID:	62919
HMDB ID:	HMDB0012494

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