Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62509
Common Name:	1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate
Systematic Name:	3,4,6-tris-O-1D-phosphono-myo-inositol 1,5-bis[trihydrogen (diphosphate)]
Synonyms:	(1S,2S,3R,4R,5S,6R)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]; 1,5-(PP)2-IP3 [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:	UILZAHJLPZIRKP-YORTWTKJSA-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)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53380302
CHEBI ID:	62931

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	476.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	447.09 Å2 molecule-1
Hydrogen Bond Donors:	13
Hydrogen Bond Acceptors:	27
logP:	0.75
Molar Refractivity:	113.84
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

Human Pathway links:

REACTOME pathways containing this metabolite

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