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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:27:23 UTC
Update Date2021-09-26 22:58:24 UTC
HMDB IDHMDB0248228
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose
Description2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose, also known as chitin or oil, croton, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on 2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(acetylamino)-2-deoxy-alpha-d-mannopyranose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-(Acetylamino)-2-deoxy-a-D-mannopyranoseGenerator
2-(Acetylamino)-2-deoxy-α-D-mannopyranoseGenerator
N-[2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidateHMDB
ChitinHMDB
Oil, crotonHMDB
Croton oilHMDB
N-Acetyl-D-mannosamineMeSH
N-Acetylmannosamine, (L)-isomerMeSH
2-Acetamido-2-deoxy-D-mannoseMeSH
N-AcetylmannosamineMeSH
N-Acetylmannosamine, (D)-isomerMeSH
Chemical FormulaC8H15NO6
Average Molecular Weight221.209
Monoisotopic Molecular Weight221.089937207
IUPAC NameN-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
Traditional NameN-acetylhexosamine
CAS Registry NumberNot Available
SMILES
CC(O)=NC1C(O)OC(CO)C(O)C1O
InChI Identifier
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)
InChI KeyOVRNDRQMDRJTHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Acylaminosugar
  • N-acyl-alpha-hexosamine
  • Hexose monosaccharide
  • Monosaccharide
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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 Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC00061889
Chemspider ID875
KEGG Compound IDC02711
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound899
PDB IDNot Available
ChEBI ID7203
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]