RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155942
RefMet name	Pinitol
Systematic name	6-methoxycyclohexane-1,2,3,4,5-pentol
Synonyms	PubChem Synonyms
Exact mass	194.079040 (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	C7H14O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71649 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1
InChIKey	DSCFFEYYQKSRSV-KLJZZCKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)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 Pinitol 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 Pinitol
External Links
Pubchem CID	164619
ChEBI ID	28548
KEGG ID	C06353
HMDB ID	HMDB0034219
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)