RefMet Compound Details

RefMet ID	RM0160414
MW structure	50842 (View MW Metabolite Database details)
RefMet name	Sorbose
Systematic name	(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one;L-sorbose;L-xylo-hex-2-ulose
SMILES	C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
InChIKey	BJHIKXHVCXFQLS-OTWZMJIISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Hexoses
Pubchem CID	6904
ChEBI ID	13172
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)