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Human Metabolome Database Version 3.5

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Showing metabocard for Kynuramine (HMDB12246)

Record Information
Version 3.5
Creation Date 2009-04-06 10:21:41 -0600
Update Date 2013-02-08 17:28:35 -0700
HMDB ID HMDB12246
Secondary Accession Numbers None
Metabolite Identification
Common Name Kynuramine
Description Kynuramines are endogenously occurring diamines derived from tryptophan.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 3-Amino-1-(2-aminophenyl)-1-Propanone
  2. Diaminopropiophenone
Chemical Formula C9H12N2O
Average Molecular Weight 164.2044
Monoisotopic Molecular Weight 164.094963016
IUPAC Name 3-amino-1-(2-aminophenyl)propan-1-one
Traditional IUPAC Name 3-amino-1-(2-aminophenyl)propan-1-one
CAS Registry Number 363-36-0
SMILES NCCC(=O)C1=C(N)C=CC=C1
InChI Identifier InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2
InChI Key QLPVTIQQFGWSQQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Benzoic Acid and Derivatives
Sub Class Aminobenzoic Acid Derivatives
Other Descriptors
  • Acetophenones
  • Organic Compounds
Substituents
  • Aniline
  • Benzoyl
  • Beta Aminoketone
  • Ketone
  • 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 Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 2.84 g/L ALOGPS
LogP -0.00 ALOGPS
LogP 0.66 ChemAxon
LogS -1.76 ALOGPS
pKa (strongest acidic) 15.94 ChemAxon
pKa (strongest basic) 9.51 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 69.11 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 49.22 ChemAxon
Polarizability 17.77 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 Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028888
KNApSAcK ID Not Available
Chemspider ID 9311 Link_out
KEGG Compound ID Not Available
BioCyc ID CPD-7654 Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12246 Link_out
Metagene Link HMDB12246 Link_out
METLIN ID Not Available
PubChem Compound 9692 Link_out
PDB ID Not Available
ChEBI ID 130677 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available