RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138953
RefMet name	Inositol 1,4,5-trisphosphate
Systematic name	{[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	419.962379 (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	C6H15O15P3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37831 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18 )/t1-,2+,3+,4-,5-,6-/m1/s1
InChIKey	MMWCIQZXVOZEGG-XJTPDSDZSA-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)O)OP(=O)(O)O)OP(=O)(O)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 1,4,5-trisphosphate 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 1,4,5-trisphosphate
External Links
Pubchem CID	439456
ChEBI ID	16595
KEGG ID	C01245
HMDB ID	HMDB0001498
Chemspider ID	388562
MetaCyc ID	INOSITOL-1-4-5-TRISPHOSPHATE
EPA CompTox	DTXCID30213868
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 1,4,5-trisphosphate

Rxn ID	KEGG Reaction	Enzyme
R03394	D-myo-Inositol 1,4,5-trisphosphate + H2O <=> 1D-myo-Inositol 1,4-bisphosphate + Orthophosphate	D-myo-Inositol-1,4,5-trisphosphate 5-phosphohydrolase
R03433	ATP + D-myo-Inositol 1,4,5-trisphosphate <=> ADP + 1D-myo-Inositol 1,3,4,5-tetrakisphosphate	ATP:1D-myo-inositol-1,4,5-trisphosphate 3-phosphotransferase
R03434	1D-myo-Inositol 1,3,4,5-tetrakisphosphate + H2O <=> D-myo-Inositol 1,4,5-trisphosphate + Orthophosphate	D-myo-Inositol 1,3,4,5-tetrakisphosphate 3-phosphohydrolase
R03435	1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate + H2O <=> D-myo-Inositol 1,4,5-trisphosphate + 1,2-Diacyl-sn-glycerol	1-Phosphatidyl-1D-myo-inositol-4,5-bisphosphate inositoltrisphosphohydrolase
R05800	ATP + D-myo-Inositol 1,4,5-trisphosphate <=> ADP + 1D-myo-Inositol 1,4,5,6-tetrakisphosphate	ATP:1D-myo-inositol-1,4,5-trisphosphate 6-phosphotransferase

Table of KEGG human pathways containing Inositol 1,4,5-trisphosphate

Pathway ID	Human Pathway	# of reactions
hsa00562	Inositol phosphate metabolism	5
hsa04070	Phosphatidylinositol signaling system	4