Metabolomics Structure Database

 
MW REGNO: 37619
Common Name:N-Acetylmannosamine
Systematic Name:N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms: [PubChem Synonyms]
Exact Mass:
221.0899 (neutral)    Calculate m/z:
Formula:C8H15NO6
InChIKey:OVRNDRQMDRJTHS-OZRXBMAMSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Acylaminosugars [C0000146]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O)O)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:11096158
CHEBI ID:63154
HMDB ID:HMDB0001129
KEGG ID:C00645
Chemspider ID:9271300
METLIN ID:6024
MetaCyc ID:N-ACETYL-D-MANNOSAMINE
NP-MRD ID(NMR):NP0000346

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 195.70 Å3 molecule-1  
Toplogical Polar Sufrace Area: 121.32 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 6  
logP: -1.36  
Molar Refractivity: 50.63  
Fraction sp3 Carbons: 0.88  
sp3 Carbons: 7  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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