N-Acetyl-alpha-neuraminic acid
PubChem CID: 444885
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-acetyl-alpha-neuraminic acid, O-sialic acid, alpha-Neu5Ac, 21646-00-4, 04A90EXP8V, CHEBI:49026, Isotazettine, 8-O-methyl-, UNII-04A90EXP8V, (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid, alpha-Neuraminic acid, N-acetyl-, N-Acetyl-alpha-D-neuraminic acid, N-Acetyl-a-neuraminic acid, N-Acetyl-alpha-neuraminic acid, (-)-, polySia, 114942-08-4, 17245-21-5, D-Glycero-alpha-D-galacto-2-nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, 131-48-6, Alpha-Sialoside, 2qwb, 4lkh, N-Acetyl-a-neuraminate, N-Acetyl-a-D-neuraminate, Epitope ID:136794, SCHEMBL79085, N-Acetyl-a-D-neuraminic acid, 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulopyranosonic Acid, [alpha-Neu5Ac-(2->8)]n, N-Acetyl-, A-D-neuraminic acid, CHEMBL1234621, N-Acetyl-alpha-delta-neuraminate, [8)-alpha-NeuNAC-(2->]n, CHEBI:61599, [8)-alpha-Neu5Ac-(2->]n, DTXSID201309514, N-Acetyl-I+/--D-neuraminic acid, N-Acetyl-alpha-delta-neuraminic acid, AKOS037649548, DB03721, N-ACETYL-.ALPHA.-NEURAMINIC ACID, CS-11243, .ALPHA.-NEURAMINIC ACID, N-ACETYL-, N-ACETYL-.ALPHA.-D-NEURAMINIC ACID, A0639, NS00015107, C19909, N-ACETYL-.ALPHA.-NEURAMINIC ACID, (-)-, Q310828, 5-acetamido-3,5-dideoxy-a-D-glycero-D-galacto-Nonulopyranosonate, WURCS=2.0/1,1,0/(Aad21122h-2a_2-6_5*NCC/3=O)/1/, 5-(acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-Nonulopyranosonate, 5-(acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-a-D-glycero-D-galacto-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-Nonulopyranosonate, N-acetylneuraminic acid, sialic acid, alpha-sialic acid, O-SIALIC ACID, 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-Nonulopyranosonate, 5-(acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-Nonulopyranosonic acid, D-GLYCERO-.ALPHA.-D-GALACTO-2-NONULOPYRANOSONIC ACID, 5-(ACETYLAMINO)-3,5-DIDEOXY-, (2R,4S,5R,6R)-5-Acetamido-2,4-dihydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminosugars |
| Deep Smiles | OC[C@H][C@H][C@@H]O[C@]O)C[C@@H][C@H]6NC=O)C))))O)))C=O)O)))))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Description | N-Acetyl-a-neuraminic acid is a derivatized monosaccharide. Neuraminic acid derivatives are found widely distributed in animal tissues and in bacteria. The N- or O-substituted derivatives of neuraminic acid are collectively known as sialic acids, the predominant one being N-acetylneuraminic acid. [HMDB] |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| Class | Carbohydrates and carbohydrate conjugates |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.5 |
| Superclass | Organooxygen compounds |
| Subclass | Sugar acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | SQVRNKJHWKZAKO-YRMXFSIDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 5-(acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-Nonulopyranosonate, 5-(acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-Nonulopyranosonate, 5-(acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-a-D-glycero-D-galacto-Nonulopyranosonate, 5-acetamido-3,5-dideoxy-a-D-glycero-D-galacto-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-Nonulopyranosonate, 5-acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-Nonulopyranosonic acid, a-Neu5ac, alpha-Neu5ac, N-Acetyl-a-D-neuraminate, N-Acetyl-a-D-neuraminic acid, N-Acetyl-a-neuraminate, N-Acetyl-a-neuraminic acid, N-Acetyl-alpha-delta-neuraminate, N-Acetyl-alpha-delta-neuraminic acid, N-Acetyl-alpha-neuraminate, α-neu5ac, O-SIALIC ACID, WURCS=2.0/1,1,0/[aad21122h-2a_2-6_5*ncc/3=o]/1/, Α-neu5ac, O-SIALate, 5-(Acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-nonulopyranosonate, 5-(Acetylamino)-3,5-dideoxy-D-glycero-a-D-galacto-2-nonulopyranosonic acid, 5-(Acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-nonulopyranosonate, 5-(Acetylamino)-3,5-dideoxy-delta-glycero-alpha-delta-galacto-2-nonulopyranosonic acid, 5-Acetamido-3,5-dideoxy-a-D-glycero-D-galacto-nonulopyranosonate, 5-Acetamido-3,5-dideoxy-a-D-glycero-D-galacto-nonulopyranosonic acid, 5-Acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-nonulopyranosonate, 5-Acetamido-3,5-dideoxy-alpha-delta-glycero-delta-galacto-nonulopyranosonic acid, PolySia, Polysialic acid, N-Acetyl-alpha-neuraminic acid, N-Acetyl-α-neuraminate, N-Acetyl-α-neuraminic acid, Acid, N-acetylneuraminic, Acid, sialic, N Acetylneuraminic acid, N-Acetylneuraminic acid, Sialic acid, sialic acid |
| Substituent Name | N-acylneuraminic acid, Neuraminic acid, C-glucuronide, Glycosyl compound, C-glycosyl compound, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Amino saccharide, Pyran, Oxane, Hydroxy acid, Alpha-hydroxy acid, Acetamide, Secondary carboxylic acid amide, Secondary alcohol, Polyol, Hemiacetal, Carboxamide group, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Carboxylic acid amide, Hydrocarbon derivative, Primary alcohol, Organonitrogen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CO, C[C@@](O)(OC)C(=O)O |
| Compound Name | N-Acetyl-alpha-neuraminic acid |
| Kingdom | Organic compounds |
| Exact Mass | 309.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.106 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 309.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| 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 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | N-acylneuraminic acids |
| Np Classifier Superclass | Aminosugars and aminoglycosides |
- 1. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788185042053