For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
N-Acetylneuraminic acid
SpectraBase Compound ID 9dIm0L9hIPK
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
InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-N
Mol Weight 309.27 g/mol
Molecular Formula C11H19NO9
Exact Mass 309.105981 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 3uL6In63GF
Name N-Acetylneuraminic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 131-48-6
ChEBI ID 17012
Comments 100 mM N_Acetylneuraminic_acid_type_IV_S - vendor: Sigma a0812; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C11H19NO9
IUPAC Name (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid; (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
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
InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-N
KEGG Compound ID C00270
KEGG Pathways PATH: map00530 Aminosugars metabolism
PubChem Compound ID 439197
SMILES CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Source File Reference bmse000057