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sialic acid , CAS No.S613578
Basic Description
Synonyms
N-ACETYLNEURAMINIC ACID [USP-RS] | 1,6-Bis(5-(p-chlorophenyl)biguandino)hexane diacetate | NCGC00166276-06 | UNII-GZP2782OP0 | Aceneuramic acid (JAN/USAN) | GTPL4644 | acidum aceneuramicum | EINECS 205-023-1 | 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-n
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes
Not available
Direct Parent
Sugar acids and derivatives
Alternative Parents
Nonoses Medium-chain keto acids and derivatives Amino fatty acids Hydroxy fatty acids Alpha-keto acids and derivatives Beta-hydroxy ketones Acetamides Alpha-hydroxy ketones Secondary carboxylic acid amides Secondary alcohols Polyols Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Primary alcohols Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Nonose monosaccharide - Medium-chain keto acid - Amino fatty acid - Sugar acid - Hydroxy fatty acid - Alpha-keto acid - Beta-hydroxy ketone - Fatty acyl - Keto acid - Monosaccharide - Alpha-hydroxy ketone - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Polyol - Organopnictogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organonitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
INCHI
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKey
KBGAYAKRZNYFFG-BOHATCBPSA-N
Smiles
OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)NC(=O)C)O)O)O
Isomeric SMILES
CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
PubChem CID
14017587
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
309.270 g/mol
XLogP3
-4.200
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
9
Exact Mass
309.106 Da
Monoisotopic Mass
309.106 Da
Topological Polar Surface Area
185.000 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
386.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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