| 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 |
