Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51988
Common Name:	5-diphospho-1D-myo-inositol pentakisphosphate
Systematic Name:	1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)
Synonyms:	(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate; 1D-myo-inositol 5-diphosphate pentakisphosphate [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-KXXVROSKSA-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:	OP(=O)(OP(O)(O)=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Studies:	-

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PubChem CID:	443247
CHEBI ID:	30164
HMDB ID:	HMDB0006229
KEGG ID:	C11526
MetaCyc ID:	5-DIPHOSPHO-1D-MYO-INOSITOL-12346P
Plant Metabolite Hub(Pmhub):	MS000022155

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