Human Metabolome Database Version 3.5

Showing metabocard for 5-Hydroxykynurenamine (HMDB04076)

Record Information
Version 3.5
Creation Date 2006-08-13 04:22:27 -0600
Update Date 2013-02-08 17:12:59 -0700
HMDB ID HMDB04076
Secondary Accession Numbers None
Metabolite Identification
Common Name 5-Hydroxykynurenamine
Description 5-Hydroxykynurenamine is an intermediate in the tryptophan metabolic pathway [Kegg: C05638]. It is generated from 5-hydroxykynurenine via the enzyme DOPA decarboxylase.
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 5-Hydroxykynuramine
  2. Mausamine
  3. Mousamine
Chemical Formula C9H12N2O2
Average Molecular Weight 180.2038
Monoisotopic Molecular Weight 180.089877638
IUPAC Name 3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one
Traditional IUPAC Name 3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one
CAS Registry Number 708-23-6
SMILES NCCC(=O)C1=C(N)C=CC(O)=C1
InChI Identifier InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
InChI Key JANBBPTXDKFOQR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Benzoic Acid and Derivatives
Sub Class Aminobenzoic Acid Derivatives
Other Descriptors
  • 3-Hydroxykynurenamine(ChEBI)
  • Acetophenones
  • Organic Compounds
  • hydroxykynurenamine(ChEBI)
Substituents
  • Aminophenol Derivative
  • Aniline
  • Benzoyl
  • Beta Aminoketone
  • Ketone
  • Phenol
  • Phenol Derivative
  • Polyamine
  • Primary Aliphatic Amine (Alkylamine)
Direct Parent Aminobenzoic Acid Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP 0.354 Not Available
Predicted Properties
Property Value Source
Water Solubility 2.59 g/L ALOGPS
LogP -0.47 ALOGPS
LogP -0.13 ChemAxon
LogS -1.84 ALOGPS
pKa (strongest acidic) 10.01 ChemAxon
pKa (strongest basic) 9.34 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 89.34 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 51.2 ChemAxon
Polarizability 18.71 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways
Name SMPDB Link KEGG Link
Tryptophan Metabolism SMP00063 map00380 Link_out
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023300
KNApSAcK ID Not Available
Chemspider ID 144400 Link_out
KEGG Compound ID C05638 Link_out
BioCyc ID Not Available
BiGG ID 46174 Link_out
Wikipedia Link Not Available
NuGOwiki Link HMDB04076 Link_out
Metagene Link HMDB04076 Link_out
METLIN ID Not Available
PubChem Compound 164719 Link_out
PDB ID Not Available
ChEBI ID 28715 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available

Enzymes
Name: Amine oxidase [flavin-containing] B
Reactions:
5-Hydroxykynurenamine + Water + Oxygen unknown 4,6-Dihydroxyquinoline + Ammonia + Hydrogen peroxide + Water details
Gene Name: MAOB
Uniprot ID: P27338 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Amine oxidase [flavin-containing] A
Reactions:
5-Hydroxykynurenamine + Water + Oxygen unknown 4,6-Dihydroxyquinoline + Ammonia + Hydrogen peroxide + Water details
Gene Name: MAOA
Uniprot ID: P21397 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Aromatic-L-amino-acid decarboxylase
Reactions:
5-Hydroxykynurenamine + Carbon dioxide unknown 5-Hydroxykynurenine details
Gene Name: DDC
Uniprot ID: P20711 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA