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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:50:18 UTC
Update Date2021-09-26 23:14:20 UTC
HMDB IDHMDB0257777
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] (2S)-2-aminopropanoate
Description[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] (2S)-2-aminopropanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a small amount of articles have been published on [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] (2S)-2-aminopropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,4r,5r)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2s)-2-aminopropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] (2S)-2-aminopropanoate 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
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] (2S)-2-aminopropanoic acidGenerator
3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl 2-aminopropanoic acidHMDB
Chemical FormulaC9H17NO7
Average Molecular Weight251.235
Monoisotopic Molecular Weight251.100501891
IUPAC Name3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-aminopropanoate
Traditional Name3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-aminopropanoate
CAS Registry NumberNot Available
SMILES
CC(N)C(=O)OC(C=O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C9H17NO7/c1-4(10)9(16)17-6(3-12)8(15)7(14)5(13)2-11/h3-8,11,13-15H,2,10H2,1H3
InChI KeyKTSUCMSACGPDKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Hexose monosaccharide
  • Alanine or derivatives
  • Beta-hydroxy aldehyde
  • Alpha-acyloxy aldehyde
  • Monosaccharide
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 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 IDNot Available
Chemspider ID10637474
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21889257
PDB IDNot Available
ChEBI IDNot Available
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 ]