Metabolomics Structure Database

 
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:
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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External database links:

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

Calculated physicochemical properties:

No data available

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

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