RefMet Compound Details

MW structure	68605 (View MW Metabolite Database details)
RefMet name	L-Iduronate 2-sulfate
Systematic name	(2R,3S,4S,5R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid
SMILES	[C@@H]1([C@@H]([C@H](C(O)O[C@H]1C(=O)O)OS(=O)(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	273.999468 (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	C6H10O10S	View other entries in RefMet with this formula
InChI	InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m0/s1
InChIKey	COJBCAMFZDFGFK-HNFCZKTMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Pubchem CID	439915
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)