Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37577
Common Name:	Inositol 1,3,4,5-tetraphosphate
Systematic Name:	{[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
RefMet Name:	Inositol 1,3,4,5-tetraphosphate
Synonyms:	[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:	CIPFCGZLFXVXBG-CNWJWELYSA-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)O)O)OP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107758
CHEBI ID:	16783
HMDB ID:	HMDB0001059
KEGG ID:	C01272
Chemspider ID:	96919
METLIN ID:	5973
MetaCyc ID:	CPD-506
Plant Metabolite Hub(Pmhub):	MS000017185

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	337.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	307.50 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	18
logP:	-0.28
Molar Refractivity:	81.66
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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