RefMet Compound Details

MW structure	38348 (View MW Metabolite Database details)
RefMet name	Myo-inositol hexakisphosphate
Systematic name	{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
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)
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
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
Super Class	Organic oxygen compounds
Main Class	Alcohols and polyols
Sub Class	Inositols
Pubchem CID	890
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Myo-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 Myo-inositol hexakisphosphate

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