Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50399
Common Name:	Myo-inositol 1,3,4,6-tetrakisphosphate
Systematic Name:	myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)
Synonyms:	Inositol-1,3,4,6-tetrakisphosphate; Inositol-1,3,4,6-tetraphosphate; Ins-1,3,4,6-P4; myo-Inositol-1,3,4,6-tetrakisphosphate [PubChem Synonyms]
Exact Mass:	499.9287 (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:	C6H16O18P4
InChIKey:	ZAWIXNGTTZTBKV-JMVOWJSSSA-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)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:	121969
CHEBI ID:	16155
HMDB ID:	HMDB0001187
KEGG ID:	C04477
MetaCyc ID:	CPD-505
Plant Metabolite Hub(Pmhub):	MS000018359

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