RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136305
RefMet name	Inositol 3-phosphate
Systematic name	{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	260.029723 (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	C6H13O9P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39049 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
InChIKey	INAPMGSXUVUWAF-PTQMNWPWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(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 3-phosphate 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 3-phosphate
External Links
Pubchem CID	440194
ChEBI ID	18169
KEGG ID	C04006
HMDB ID	HMDB0006814
Chemspider ID	389182
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 3-phosphate

Rxn ID	KEGG Reaction	Enzyme
R01187	1D-myo-Inositol 3-phosphate + H2O <=> myo-Inositol + Orthophosphate	1D-myo-inositol 3-phosphate phosphohydrolase
R04372	D-myo-Inositol 3,4-bisphosphate + H2O <=> 1D-myo-Inositol 3-phosphate + Orthophosphate	D-myo-Inositol-3,4-bisphosphate 4-phosphohydrolase
R07279	ATP + myo-Inositol <=> ADP + 1D-myo-Inositol 3-phosphate	ATP:1D-myo-inositol 3-phosphotransferase
R07324	D-Glucose 6-phosphate <=> 1D-myo-Inositol 3-phosphate	1D-myo-inositol-3-phosphate lyase (isomerizing)

Table of KEGG human pathways containing Inositol 3-phosphate

Pathway ID	Human Pathway	# of reactions
hsa00562	Inositol phosphate metabolism	3
hsa04070	Phosphatidylinositol signaling system	2
hsa01100	Metabolic pathways	1