3-O-(N-Acetyl-alpha-neuraminosyl)-beta-D-galactopyranose

HCID 5289366CAS 38711-45-4

Basic information

Standard SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey
GKHDMBQTTHCDCR-AQQDFGJOSA-N
Molecular formula
C17H29NO14
Average molar mass
471.4 g/mol
Monoisotopic mass
471.1588046

Names & identifiers

Preferred name
3-O-(N-Acetyl-alpha-neuraminosyl)-beta-D-galactopyranose
IUPAC
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Names & synonyms

DTXSID80123262238711-45-43-O-(N-Acetyl-alpha-neuraminosyl)-beta-D-galactopyranoseRefChem:935695GlyTouCan:G30207PZDTXCID401663827G30207PZNeuAcalpha2-3Galbetaalpha-Neup5Ac-(2->3)-beta-D-GalpalphaNeuAc2-3betaGalNeu5Acalpha2-3GalbetaCHEBI:63155
Show more names
alpha-Neu5Ac-(2->3)-beta-D-Gal3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranosealpha-D-N-acetylneuraminyl-(2->3)-beta-D-galactose5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactose5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose1uxa1uxbNeu5Aca2-3Galb

Database identifiers

CAS
38711-45-4
PubChem CID
5289366
DTXSID
DTXSID801232622
ChEBI
CHEBI:63155
Nikkaji
J963.409F

Properties

Computed structural properties

XLogP
-5.1
Topological polar surface area
256 Ų
Hydrogen bond donors
10
Hydrogen bond acceptors
14
Rotatable bonds
8
Heavy atoms
32

Related reactions

5 records

Linked notes

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