RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136917
RefMet name	Viburnitol
Systematic name	(1R,2S,3S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
Synonyms	PubChem Synonyms
Exact mass	164.068475 (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	C6H12O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52198 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1
InChIKey	IMPKVMRTXBRHRB-TVIMKVIFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[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	Organooxygen compounds
Sub Class	Alcohols and polyols
Distribution of Viburnitol 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 Viburnitol
External Links
Pubchem CID	441438
ChEBI ID	37600
KEGG ID	C08259
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)