RefMet Compound Details

MW structure	51573 (View MW Metabolite Database details)
RefMet name	2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
Systematic name	5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid
SMILES	CC(=O)N[C@@H]1[C@H](C=C(C(=O)O)O[C@H]1[C@@H]([C@@H](CO)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	291.095417 (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	C11H17NO8	View other entries in RefMet with this formula
InChI	InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8 +,9+,10+/m0/s1
InChIKey	JINJZWSZQKHCIP-UFGQHTETSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Pubchem CID	65309
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)