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
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Sugar acids and derivatives
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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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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.