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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:43 UTC
Update Date2022-03-07 03:17:45 UTC
HMDB IDHMDB0060492
Secondary Accession Numbers
  • HMDB60492
Metabolite Identification
Common NameN-acetyl-O-acetylneuraminate
DescriptionN-acetyl-O-acetylneuraminate belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. N-acetyl-O-acetylneuraminate is a moderately basic compound (based on its pKa). These are compounds containingor dervivated from a neuraminic acid moeity (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid), which is a 9-carbon monosaccharide.
Structure
Thumb
Synonyms
ValueSource
N-Acetyl-O-acetylneuraminic acidGenerator
Chemical FormulaC13H21NO10
Average Molecular Weight351.3065
Monoisotopic Molecular Weight351.116545897
IUPAC Name(2S,4S,5R,6R)-6-[(2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid
Traditional NameN-acetyl-O-acetylneuraminate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10?,11+,13-/m0/s1
InChI KeyNYWZBRWKDRMPAS-CQYNJFSHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentNeuraminic acids
Alternative Parents
Substituents
  • Neuraminic acid
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Hemiacetal
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11953823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM02545
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in sialate O-acetylesterase activity
Specific function:
Catalyzes the removal of O-acetyl ester groups from position 9 of the parent sialic acid, N-acetylneuraminic acid.
Gene Name:
SIAE
Uniprot ID:
Q9HAT2
Molecular weight:
54572.035
Reactions
N-acetyl-O-acetylneuraminate + Water → N-Acetylneuraminic acid + Acetic aciddetails