RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155946
RefMet name	N-Acetyl-9-O-lactoylneuraminic acid
Systematic name	(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	381.127114 (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	C14H23NO11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37417 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,1 5,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1
InChIKey	XXNWSGSWDRDYLR-NVZZXFSUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](C(=O)O)(O)O1)O)NC(=O)C)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Distribution of N-Acetyl-9-O-lactoylneuraminic acid 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 N-Acetyl-9-O-lactoylneuraminic acid
External Links
Pubchem CID	192236
ChEBI ID	165243
HMDB ID	HMDB0000768
Chemspider ID	166877
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)