RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157169
RefMet name	Valiolone
Systematic name	(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone
Synonyms	PubChem Synonyms
Exact mass	192.063390 (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	C7H12O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69804 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1
InChIKey	JCZFNXYQGNLHDQ-VZFHVOOUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)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	Cyclitols
Distribution of Valiolone 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 Valiolone
External Links
Pubchem CID	443630
ChEBI ID	29704
KEGG ID	C12113
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)