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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:15:41 UTC
Update Date2019-07-23 07:13:58 UTC
HMDB IDHMDB0060281
Secondary Accession Numbers
  • HMDB60281
Metabolite Identification
Common Name3-Hydroxykynurenamine
Description3-Hydroxykynurenamine 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. 3-Hydroxykynurenamine is a very strong basic compound (based on its pKa). 3-Hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Structure
Data?1563866038
SynonymsNot Available
Chemical FormulaC9H12N2O2
Average Molecular Weight180.2038
Monoisotopic Molecular Weight180.089877638
IUPAC Name3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one
Traditional Name3-hydroxykynurenamine
CAS Registry NumberNot Available
SMILES
NCCC(=O)C1=C(N)C(O)=CC=C1
InChI Identifier
InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
InChI KeyODOPEICAGBYCFH-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Aminophenol
  • O-aminophenol
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Benzenoid
  • Vinylogous amide
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

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
PropertyValueSource
Water Solubility2.68 g/LALOGPS
logP10(-0.42) g/LALOGPS
logP10(-0.15) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.2 m³·mol⁻¹ChemAxon
Polarizability18.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.07231661259
DarkChem[M-H]-137.48231661259
DeepCCS[M+H]+142.26330932474
DeepCCS[M-H]-139.54130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HydroxykynurenamineNCCC(=O)C1=C(N)C(O)=CC=C12901.9Standard polar33892256
3-HydroxykynurenamineNCCC(=O)C1=C(N)C(O)=CC=C11969.9Standard non polar33892256
3-HydroxykynurenamineNCCC(=O)C1=C(N)C(O)=CC=C11986.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxykynurenamine,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N1965.7Semi standard non polar33892256
3-Hydroxykynurenamine,1TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N2058.0Semi standard non polar33892256
3-Hydroxykynurenamine,1TMS,isomer #3C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN1985.9Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2049.0Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2094.2Standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2661.6Standard polar33892256
3-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN2034.8Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN2083.3Standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN2521.3Standard polar33892256
3-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C2111.4Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C2166.3Standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C2636.2Standard polar33892256
3-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C2224.9Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C2259.4Standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C3067.3Standard polar33892256
3-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C1988.2Semi standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C2144.1Standard non polar33892256
3-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C2661.2Standard polar33892256
3-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N[Si](C)(C)C2167.8Semi standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N[Si](C)(C)C2164.7Standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N[Si](C)(C)C2328.1Standard polar33892256
3-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N2234.4Semi standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N2281.9Standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N2633.4Standard polar33892256
3-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C)[Si](C)(C)C2026.3Semi standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C)[Si](C)(C)C2168.8Standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C)[Si](C)(C)C2337.5Standard polar33892256
3-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2276.8Semi standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2349.8Standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2523.1Standard polar33892256
3-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C2066.4Semi standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C2233.1Standard non polar33892256
3-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C2358.5Standard polar33892256
3-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2338.3Semi standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2310.3Standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2321.9Standard polar33892256
3-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2152.4Semi standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2247.6Standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2164.8Standard polar33892256
3-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2271.9Semi standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2396.5Standard non polar33892256
3-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2306.0Standard polar33892256
3-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2379.1Semi standard non polar33892256
3-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2381.3Standard non polar33892256
3-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2150.5Standard polar33892256
3-Hydroxykynurenamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N2225.6Semi standard non polar33892256
3-Hydroxykynurenamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N2322.5Semi standard non polar33892256
3-Hydroxykynurenamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN2263.6Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2551.4Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2545.1Standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2788.6Standard polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN2526.0Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN2544.3Standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN2660.9Standard polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C(C)(C)C2607.0Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C(C)(C)C2597.1Standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N[Si](C)(C)C(C)(C)C2730.8Standard polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C(C)(C)C2676.1Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C(C)(C)C2637.9Standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N)[Si](C)(C)C(C)(C)C2997.0Standard polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2486.3Semi standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2546.9Standard non polar33892256
3-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2699.7Standard polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C2834.5Semi standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C2806.2Standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C2666.0Standard polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N2930.1Semi standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N2883.4Standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N2825.5Standard polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.6Semi standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2751.9Standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2607.3Standard polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2978.7Semi standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.6Standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2757.2Standard polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2790.6Semi standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2826.1Standard non polar33892256
3-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.5Standard polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3233.0Semi standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3045.0Standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2728.0Standard polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3011.8Semi standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2997.0Standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2614.8Standard polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3155.4Semi standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3127.1Standard non polar33892256
3-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2669.7Standard polar33892256
3-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3393.4Semi standard non polar33892256
3-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3226.5Standard non polar33892256
3-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2656.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxykynurenamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9800000000-ef65eacee7157e3a3caf2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxykynurenamine GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9630000000-609f7fbf86046507b6332017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxykynurenamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 10V, Positive-QTOFsplash10-03e9-0900000000-94ce26eefd001f66f2342017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 20V, Positive-QTOFsplash10-03ei-1900000000-e45d69a2833cf9565a102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 40V, Positive-QTOFsplash10-0a4r-8900000000-eca335818a22a0c92cd62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 10V, Negative-QTOFsplash10-004i-0900000000-8401f7f22138c6ee84df2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 20V, Negative-QTOFsplash10-0fb9-0900000000-29cf61bc20fc42a2d5a42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 40V, Negative-QTOFsplash10-0a4i-3900000000-2b78a3d071634e04e25f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 10V, Positive-QTOFsplash10-01q9-0900000000-8d5053eacddda38da2282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 20V, Positive-QTOFsplash10-03di-0900000000-dcef2a3e022f3cd853e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 40V, Positive-QTOFsplash10-0a4i-9700000000-366587149d0e2d3e94222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 10V, Negative-QTOFsplash10-004i-0900000000-5a59753ca41d94c8a82a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 20V, Negative-QTOFsplash10-0a6r-2900000000-4d0d72910013582e30322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxykynurenamine 40V, Negative-QTOFsplash10-0pbc-9500000000-c5bf5305c37cf8fd2e652021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDC05636
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440736
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Molecular weight:
58762.475
Reactions
3-Hydroxykynurenamine + Oxygen → Quinoline-4,8-diol + Ammonia + Hydrogen peroxidedetails
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:
MAOA
Uniprot ID:
P21397
Molecular weight:
59681.27
Reactions
3-Hydroxykynurenamine + Oxygen → Quinoline-4,8-diol + Ammonia + Hydrogen peroxidedetails