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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:56:28 UTC
Update Date2021-09-26 23:08:38 UTC
HMDB IDHMDB0254563
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl 2-amino-3-(1H-indol-3-yl)propanoate
DescriptionMethyl 2-amino-3-(1H-indol-3-yl)propanoate, also known as methyl tryptophan or tryptophan methyl ester, 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 very few articles have been published on Methyl 2-amino-3-(1H-indol-3-yl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 2-amino-3-(1h-indol-3-yl)propanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 2-amino-3-(1H-indol-3-yl)propanoate 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
Methyl 2-amino-3-(1H-indol-3-yl)propanoic acidGenerator
Methyl tryptophanHMDB
Methyl tryptophan monohydrochloride, (D-TRP)-isomerHMDB
Methyl tryptophan monohydrochloride, (DL-TRP)-isomerHMDB
Methyl tryptophan monohydrochloride, (L-TRP)-isomerHMDB
Methyl tryptophan, (D-TRP)-isomerHMDB
Methyl tryptophan, (L-TRP)-isomerHMDB
Tryptophan methyl esterHMDB
1-DL-Methyl-tryptophanMeSH
Chemical FormulaC12H14N2O2
Average Molecular Weight218.256
Monoisotopic Molecular Weight218.105527699
IUPAC Namemethyl 2-amino-3-(1H-indol-3-yl)propanoate
Traditional Namemethyl 2-amino-3-(1H-indol-3-yl)propanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(N)CC1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3
InChI KeyKCUNTYMNJVXYKZ-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
  • Indolyl carboxylic acid derivative
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Fatty acid ester
  • Aralkylamine
  • Substituted pyrrole
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID108990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122205
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 ]