Record Information
Version1.0
Creation date2011-09-21 01:52:07 UTC
Update date2017-03-11 23:00:56 UTC
Primary IDFDB029224
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFormyl-5-hydroxykynurenamine
DescriptionFormyl-5-hydroxykynurenamine, also known as 6-hydroxymelatonin, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Formyl-5-hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. Formyl-5-hydroxykynurenamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make formyl-5-hydroxykynurenamine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Formyl-5-hydroxykynurenamine.
CAS Number2208-41-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.48 g/LALOGPS
logP-0.38ALOGPS
logP-0.41ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.85ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.87 m³·mol⁻¹ChemAxon
Polarizability20.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12N2O3
IUPAC nameN-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide
InChI IdentifierInChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)
InChI KeyCKAXPTWYSHDIBN-UHFFFAOYSA-N
Isomeric SMILESNCCC(=O)C1=C(NC=O)C=CC(O)=C1
Average Molecular Weight208.2139
Monoisotopic Molecular Weight208.08479226
Classification
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Anilide
  • Benzoyl
  • Aryl alkyl ketone
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFormyl-5-hydroxykynurenamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-8900000000-a7dfb341fd862129e334Spectrum
Predicted GC-MSFormyl-5-hydroxykynurenamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-4920000000-d09c34c768fad3b989b4Spectrum
Predicted GC-MSFormyl-5-hydroxykynurenamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06sl-0930000000-9db8e3dae4d6b087e5b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ec-1900000000-218e623c24db925a83c22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-3900000000-36941f33d52e98b5147a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0980000000-ca7dd839f42d8cd4bea92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-6d5837bfc6681842fbb62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-6900000000-a30b799e2dc97afbd9b32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-2790000000-203573aa857375a3a9a62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-8900000000-0583a5d5a5c907fc79672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-19262f47687e4943cc922021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06rx-0930000000-8d93d22f96d424c42e072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fu-0910000000-9c5660191dd689b059682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1900000000-3daac020b14833b9b0562021-09-22View Spectrum
NMRNot Available
ChemSpider ID389614
ChEMBL IDNot Available
KEGG Compound IDC05647
Pubchem Compound ID440743
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12948
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference