N-Acetylneuraminic acid

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Systematic / IUPAC Name: (2R,4S,5R,6R)-5-Acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ID: Reference1249

Other Names: N-Acetyl-α-neuraminate;
5-N-Acetyl-α-D-neuraminic acid;
N-Acetyl-α-neuraminic acid;
N-Acetyl-α-δ-neuraminic acid;
5-Acetamido-3,5-dideoxy-α-δ-glycero-δ-galacto-nonulopyranosonic acid

Formula: C11H19NO9

Class: Endogenous Metabolites

Spectral Data

N-Acetylneuraminic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 905
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 12/4/2014 1:40:37 PM
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Identificators

InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChI Key SQVRNKJHWKZAKO-YRMXFSIDSA-N
Canonical SMILES CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
CAS 21646004
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Other Names N-Acetyl-α-neuraminate;
5-N-Acetyl-α-D-neuraminic acid;
N-Acetyl-α-neuraminic acid;
N-Acetyl-α-δ-neuraminic acid;
5-Acetamido-3,5-dideoxy-α-δ-glycero-δ-galacto-nonulopyranosonic acid

In Other Databases

ChEMBL CHEMBL1234621
KEGG C19909
Wikipedia N-Acetylneuraminic_acid
HMDb HMDB00773
ChemSpider 444885
ChEBI CHEBI:49026
PubChem 444885