RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156027
RefMet name	Inositol 1,3,4-trisphosphate
Systematic name	{[(1S,2R,3R,4S,5S,6S)-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	37625 (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-MLQGYMEPSA-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 1,3,4-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 1,3,4-trisphosphate
External Links
Pubchem CID	439455
ChEBI ID	18228
KEGG ID	C01243
HMDB ID	HMDB0001143
Chemspider ID	388561
MetaCyc ID	INOSITOL-1-3-4-TRIPHOSPHATE
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 1,3,4-trisphosphate

Rxn ID	KEGG Reaction	Enzyme
R03393	1D-myo-Inositol 1,4-bisphosphate + H2O <=> myo-Inositol 4-phosphate + Orthophosphate	D-myo-Inositol-1,4-bisphosphate 1-phosphohydrolase
R03427	1D-myo-Inositol 1,3,4-trisphosphate + H2O <=> D-myo-Inositol 3,4-bisphosphate + Orthophosphate	D-myo-Inositol 1,3,4-trisphosphate 1-phosphohydrolase
R03428	ATP + 1D-myo-Inositol 1,3,4-trisphosphate <=> ADP + 1D-myo-Inositol 1,3,4,5-tetrakisphosphate	ATP:1D-myo-inositol-1,3,4-trisphosphate 5-phosphotransferase
R03429	ATP + 1D-myo-Inositol 1,3,4-trisphosphate <=> ADP + 1D-myo-Inositol 1,3,4,6-tetrakisphosphate	ATP:1D-myo-inositol-1,3,4-trisphosphate 6-phosphotransferase
R03430	1D-myo-Inositol 1,3,4,5-tetrakisphosphate + H2O <=> 1D-myo-Inositol 1,3,4-trisphosphate + Orthophosphate	D-myo-Inositol 1,3,4,5-tetrakisphosphate 5-phosphohydrolase
R10950	1D-myo-Inositol 1,3,4-trisphosphate + H2O <=> D-myo-Inositol 1,3-bisphosphate + Orthophosphate	1D-myo-Inositol 1,3,4-trisphosphate 4-phosphohydrolase

Table of KEGG human pathways containing Inositol 1,3,4-trisphosphate

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