RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136233
RefMet name	Inositol hexakisphosphate
Alternative name	Myo-inositol hexakisphosphate
Systematic name	{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	659.861388 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H18O24P6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38348 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H 2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKey	IMQLKJBTEOYOSI-GPIVLXJGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Alcohols and polyols
Sub Class	Inositols
Distribution of Inositol hexakisphosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Inositol hexakisphosphate
External Links
Pubchem CID	890
ChEBI ID	17401
KEGG ID	C01204
HMDB ID	HMDB0003502
Chemspider ID	866
MetaCyc ID	MI-HEXAKISPHOSPHATE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Inositol hexakisphosphate

Rxn ID	KEGG Reaction	Enzyme
R05202	Phytic acid + ADP <=> 1D-myo-Inositol 1,3,4,5,6-pentakisphosphate + ATP	ATP:1D-myo-inositol 1,3,4,5,6-pentakisphosphate 2-phosphotransferase
R05799	ATP + Phytic acid <=> ADP + 1-Diphosinositol pentakisphosphate	ATP:1D-myo-inositol-hexakisphosphate phosphotransferase
R09087	ATP + Phytic acid <=> ADP + 5-PP-InsP5	ATP:1D-myo-inositol-hexakisphosphate 5-phosphotransferase

Table of KEGG human pathways containing Inositol hexakisphosphate

Pathway ID	Human Pathway	# of reactions
hsa04070	Phosphatidylinositol signaling system	3
hsa00562	Inositol phosphate metabolism	1