RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136735
RefMet name	Myo-inositol
Systematic name	cyclohexane-1R,2R,3S,4S,5R,6S-hexol
Synonyms	PubChem Synonyms
Exact mass	180.063390 (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	C6H12O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49811 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKey	CDAISMWEOUEBRE-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]1O)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 Myo-inositol 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 Myo-inositol
External Links
Pubchem CID	892
ChEBI ID	17268
KEGG ID	C00137
HMDB ID	HMDB0000211
MetaCyc ID	MYO-INOSITOL
EPA CompTox	DTXCID7065257
PhytoHub DB	PHUB001870
Spectral data for Myo-inositol standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 Myo-inositol

Rxn ID	KEGG Reaction	Enzyme
R01184	myo-Inositol + Oxygen <=> D-Glucuronate + H2O	myo-Inositol:oxygen oxidoreductase
R01185	Inositol 1-phosphate + H2O <=> myo-Inositol + Orthophosphate	1D-myo-inositol 1-phosphate phosphohydrolase
R01186	myo-Inositol 4-phosphate + H2O <=> myo-Inositol + Orthophosphate	1D-myo-inositol 4-phosphate phosphohydrolase
R01187	1D-myo-Inositol 3-phosphate + H2O <=> myo-Inositol + Orthophosphate	1D-myo-inositol 3-phosphate phosphohydrolase
R01802	CDP-diacylglycerol + myo-Inositol <=> CMP + 1-Phosphatidyl-D-myo-inositol	CDP-diacylglycerol:myo-inositol 3-phosphatidyltransferase
R07279	ATP + myo-Inositol <=> ADP + 1D-myo-Inositol 3-phosphate	ATP:1D-myo-inositol 3-phosphotransferase

Table of KEGG human pathways containing Myo-inositol

Pathway ID	Human Pathway	# of reactions
hsa00562	Inositol phosphate metabolism	5
hsa04070	Phosphatidylinositol signaling system	4
hsa00052	Galactose metabolism	1
hsa00053	Ascorbate and aldarate metabolism	1
hsa00564	Glycerophospholipid metabolism	1
hsa01100	Metabolic pathways	1