RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0046553
RefMet name	N-Acetylmuramoyl-Ala
Systematic name	(2R)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	364.148183 (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	C14H24N2O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70651 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,2 0)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1
InChIKey	ICMUIFDBEVJCQA-GQQBCVOHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O)O[C@H](CO)[C@H]1O)NC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Amino sugars
Distribution of N-Acetylmuramoyl-Ala 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-Acetylmuramoyl-Ala
External Links
Pubchem CID	5462248
ChEBI ID	28920
KEGG ID	C02999
HMDB ID	HMDB0060494
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)