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Aceneuramic acid hydrate 1g

CAT: 0628-A15585-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0628-A15585-1000Size:1000 mg
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CAS Number
131-48-6

Chemical Information

N-acetyl-beta-neuraminic acid

N-acetyl-beta-neuraminic acid is N-Acetylneuraminic acid with beta configuration at the anomeric centre. It has a role as an epitope. It is functionally related to a beta-neuraminic acid. It is a conjugate acid of a N-acetyl-beta-neuraminate.

CAS Number131-48-6
PubChem CID445063
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular FormulaC11H19NO9
Molecular Weight309.27
XLogP-3.5
Topological Polar Surface Area177
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity403
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
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
Chemical Structure
2D Structure
2D structure of N-acetyl-beta-neuraminic acid
CAS: 131-48-6
CID: 445063
Formula: C11H19NO9
MW: 309.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.27
XLogP3-3.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass309.10598118
Monoisotopic Mass309.10598118
Topological Polar Surface Area177 Ų
Heavy Atom Count21
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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