Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201172
Common Name:	N-Acetyl-2,7-anhydro-alpha-neuraminic acid
Systematic Name:	(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
RefMet Name:	N-Acetyl-2,7-anhydro-alpha-neuraminic acid
Synonyms:	2,7-ANHYDRO-NEU5AC; 2,7-Anhydro-alpha-N-acetylneuraminic acid [PubChem Synonyms]
Exact Mass:	291.0954 (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:	C11H17NO8
InChIKey:	NCMJSVDTRDLWJE-YRMXFSIDSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxepanes
ClassyFire direct parent:	Oxepanes
SMILES:	CC(=O)N[C@@H]1[C@H](C[C@@]2(C(=O)O)O[C@H]([C@@H](CO)O)[C@@H]1O2)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	449401
CHEBI ID:	28695
Chemspider ID:	395946

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