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Molecule
N-Glycolylneuraminic Acid
CAS: 1113-83-3 · C11H19NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1113-83-3
- Molecular Formula
- C11H19NO10
- Molecular Mass
- 325.27 g/mol
Identifiers
CAS Registry Number
1113-83-3
SMILES
O=C(O)C(=O)C[C@H](O)[C@@H](N=C(O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
SUHQNCLNRUAGOO-KQCZLNONSA-N
InChI
InChI=1S/C11H19NO10/c13-2-6(17)9(19)10(20)8(12-7(18)3-14)4(15)1-5(16)11(21)22/h4,6,8-10,13-15,17,19-20H,1-3H2,(H,12,18)(H,21,22)/t4-,6+,8+,9+,10+/m0/s1
Names and Synonyms
- N-Glycolylneuraminic Acid Common Name
- Neuraminic acid, N-(2-hydroxyacetyl)- Synonym
- D-glycero-D-galacto-Nonulosonic acid, 3,5-dideoxy-5-glycolamido- Synonym
- D-glycero-D-galacto-2-Nonulosonic acid, 3,5-dideoxy-5-[(hydroxyacetyl)amino]- Synonym
- Neuraminic acid, N-(hydroxyacetyl)- Synonym
- Neuraminic acid, N-glycolyl- Synonym
- N-(2-Hydroxyacetyl)neuraminic acid Synonym
- N-Glycolylneuraminic acid Synonym
- N-Glycoloylneuraminic acid Synonym
- Glycolylneuraminic acid Synonym
- Neu5Gc Synonym
- 5-N-Glycolyl neuraminic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.27 g/mol | CAS Common Chemistry |
| 325.27000000000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Glycolylneuraminic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC(O)C(NC(=O)CO)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO10/c13-2-6(17)9(19)10(20)8(12-7(18)3-14)4(15)1-5(16)11(21)22/h4,6,8-10,13-15,17,19-20H,1-3H2,(H,12,18)(H,21,22)/t4-,6+,8+,9+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUHQNCLNRUAGOO-KQCZLNONSA-N | CAS Common Chemistry |
| Name | Glycolylneuraminic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 208.33999999999997 Ų | RDKit |
| 208.34 Ų | RDKit | |
| LogP | -4.216499999999996 | RDKit |
| -4.2165 | RDKit | |
| Molar Refractivity | 69.31040000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 325.10089580799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 325.27 g/mol. Edit any field — others recompute live.
