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N-Acetylneuraminic Acid
N-Acetylneuraminic Acid synonyms
N-Acetylneuraminate; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neu5Ac; N-Acetylneuraminic acid
Molecular Formula: C11 H19 N O9
Natural Isotopic Abundance Mass: 309.2698600000
Mono-Isotopic Molecular Masses:
- C12N14: 309.105981214
- C13N14: 320.14288443
- C12N15: 310.103016107
- C13N15: 321.139919323
InChI String: 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
isomeric SMILES: CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
canonical SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
IUPAC: IUPAC systematic
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC traditional: IUPAC cas: IUPAC openeye
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
PubChem Compound (CID): 439197
KEGG: Compound ID C00270
CAS Registry IDs: 131-48-6
PDB Chemical Component NAN SI2 SIA SLB
Miscellaneous Databases and IDs: CHEBI 17012
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773