Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53305
Common Name:	2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
Systematic Name:	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
RefMet Name:	Muramic acid
Synonyms:	2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose; 3-O-alpha-Carboxyethyl-D-glucosamine; Muramic acid [PubChem Synonyms]
Exact Mass:	251.1005 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H17NO7
InChIKey:	MSFSPUZXLOGKHJ-PGYHGBPZSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar acids and derivatives [C0000215]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H](C(=O)O)O[C@@H]1[C@H](C(O)O[C@H](CO)[C@H]1O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441038
CHEBI ID:	7027
HMDB ID:	HMDB0003254
MetaCyc ID:	CPD0-1520
Plant Metabolite Hub(Pmhub):	MS000000419

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	221.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	144.54 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	7
logP:	-0.75
Molar Refractivity:	57.48
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y