Met004820: O-Acetylneuraminic acid
Metabolite Information
Name
O-Acetylneuraminic acid
IUPAC Name
(4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
Molecular Formula
C11H19NO9
Molecular Weight
309.27
Exact Mass
309.1059812
SMILES
CC(=O)OCC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)O)O
InChIKey
BJOZNDRNJJZHPZ-LUWBGTNYSA-N
InChI
InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Carbohydrates and carbohydrate conjugates
Crops containing this metabolite
cabbage
cucumber
grape
muskmelon
cucumber
grape
muskmelon
Metabolite Spectrum Accession Label