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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:08:43 UTC
Update Date2021-09-26 23:14:38 UTC
HMDB IDHMDB0257983
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol
Description2-amino-3-(4-hydroxyphenyl)propane-1,1-diol belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 2-amino-3-(4-hydroxyphenyl)propane-1,1-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol 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
SynonymsNot Available
Chemical FormulaC9H13NO3
Average Molecular Weight183.207
Monoisotopic Molecular Weight183.089543283
IUPAC Name2-amino-3-(4-hydroxyphenyl)propane-1,1-diol
Traditional Name2-amino-3-(4-hydroxyphenyl)propane-1,1-diol
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(O)O
InChI Identifier
InChI=1S/C9H13NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8-9,11-13H,5,10H2
InChI KeyAPPGMLFFWAMCJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Carbonyl hydrate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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 ID10667766
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21915992
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 ]