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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:20:02 UTC
HMDB IDHMDB0000732
Secondary Accession Numbers
  • HMDB0001152
  • HMDB00732
  • HMDB01152
Metabolite Identification
Common NameHydroxykynurenine
DescriptionHydroxykynurenine, also known as OH-kynurenine, 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. Hydroxykynurenine is a very strong basic compound (based on its pKa). In humans, hydroxykynurenine is involved in tryptophan metabolism.
Structure
Data?1582752152
Synonyms
ValueSource
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acidChEBI
3-(3-Hydroxyanthraniloyl)alanineChEBI
3-Hydroxy-DL-kynurenineChEBI
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoateGenerator
3-(3-Hydroxyanthraniloyl)-alanineHMDB
3-Hydroxy-kynurenineHMDB
3-HydroxykynurenineHMDB
DL-3-HydroxykynurenineHMDB
HydroxykinurenineHMDB
OH-KynurenineHMDB
3-Hydroxykynurenine, (DL)-isomerHMDB
3-Hydroxykynurenine, (D)-isomerHMDB
3-Hydroxykynurenine, (L)-isomerHMDB
Chemical FormulaC10H12N2O4
Average Molecular Weight224.2133
Monoisotopic Molecular Weight224.079706882
IUPAC Name2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
Traditional Namehydroxykynurenine
CAS Registry Number484-78-6
SMILES
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
InChI KeyVCKPUUFAIGNJHC-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
  • Butyrophenone
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Gamma-keto acid
  • O-aminophenol
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Benzoyl
  • Aminophenol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Keto acid
  • Beta-aminoketone
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Primary aliphatic amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available151.367http://allccs.zhulab.cn/database/detail?ID=AllCCS00001841
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.33 g/LALOGPS
logP-2.1ALOGPS
logP-2.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)0.99ChemAxon
pKa (Strongest Basic)8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.03 m³·mol⁻¹ChemAxon
Polarizability21.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.86531661259
DarkChem[M-H]-147.3831661259
AllCCS[M+H]+150.33732859911
AllCCS[M-H]-147.35232859911
DeepCCS[M+H]+147.64930932474
DeepCCS[M-H]-145.29130932474
DeepCCS[M-2H]-178.76530932474
DeepCCS[M+Na]+153.74230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroxykynurenineNC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O3152.5Standard polar33892256
HydroxykynurenineNC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O2060.6Standard non polar33892256
HydroxykynurenineNC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O2410.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxykynurenine,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N2329.7Semi standard non polar33892256
Hydroxykynurenine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N2335.5Semi standard non polar33892256
Hydroxykynurenine,1TMS,isomer #3C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O2373.0Semi standard non polar33892256
Hydroxykynurenine,1TMS,isomer #4C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O2395.5Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2316.2Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O2354.2Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #3C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O2414.8Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C2339.4Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #5C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2357.4Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #6C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2406.7Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #7C[Si](C)(C)N(C(CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C2554.8Semi standard non polar33892256
Hydroxykynurenine,2TMS,isomer #8C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C2393.9Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C2329.8Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C2309.7Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C3077.7Standard polar33892256
Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2557.6Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2475.4Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3098.7Standard polar33892256
Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2396.6Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2326.9Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2966.9Standard polar33892256
Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2422.7Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2360.2Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2941.2Standard polar33892256
Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N2469.5Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N2434.3Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N3187.2Standard polar33892256
Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C2366.2Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C2409.3Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C3102.9Standard polar33892256
Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2353.5Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2346.9Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2938.9Standard polar33892256
Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C2494.7Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C2383.8Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C3293.6Standard polar33892256
Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C2318.7Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C2396.0Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C3019.2Standard polar33892256
Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2385.8Semi standard non polar33892256
Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2429.0Standard non polar33892256
Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2973.6Standard polar33892256
Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2426.8Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2376.6Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2673.7Standard polar33892256
Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C2476.1Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C2457.0Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C3029.0Standard polar33892256
Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2380.7Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2412.5Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2788.6Standard polar33892256
Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2428.9Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2436.2Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2717.1Standard polar33892256
Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2568.2Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2480.1Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2826.2Standard polar33892256
Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2348.0Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2435.2Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2671.6Standard polar33892256
Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2514.9Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2463.9Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2815.5Standard polar33892256
Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2554.0Semi standard non polar33892256
Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2563.5Standard non polar33892256
Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2829.8Standard polar33892256
Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2437.2Semi standard non polar33892256
Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2449.3Standard non polar33892256
Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2476.4Standard polar33892256
Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2603.7Semi standard non polar33892256
Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2493.7Standard non polar33892256
Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2616.4Standard polar33892256
Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2608.9Semi standard non polar33892256
Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2569.5Standard non polar33892256
Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2610.1Standard polar33892256
Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2561.5Semi standard non polar33892256
Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2574.1Standard non polar33892256
Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2586.4Standard polar33892256
Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2657.2Semi standard non polar33892256
Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2572.3Standard non polar33892256
Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2453.0Standard polar33892256
Hydroxykynurenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N2606.8Semi standard non polar33892256
Hydroxykynurenine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N2622.2Semi standard non polar33892256
Hydroxykynurenine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O2635.8Semi standard non polar33892256
Hydroxykynurenine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O2673.1Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2825.9Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O2888.5Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O2897.7Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C(C)(C)C2868.0Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2884.1Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O2931.9Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C(C)(C)C3000.8Semi standard non polar33892256
Hydroxykynurenine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2864.1Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C3046.5Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C2975.1Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C3255.3Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3280.0Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3040.2Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3229.3Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C3070.0Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2973.0Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C3179.6Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3142.2Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O2995.0Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3174.0Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N3226.8Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N3039.8Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N3314.3Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3076.1Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3005.1Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3257.0Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3094.7Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2975.8Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3135.6Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3165.7Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3015.4Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3355.0Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3028.9Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3000.6Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3178.7Standard polar33892256
Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3095.0Semi standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3017.3Standard non polar33892256
Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3161.3Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3259.5Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3142.4Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3081.0Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3406.5Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3230.6Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3286.6Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=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)C3245.9Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=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)C3146.7Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=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)C3097.6Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O3312.4Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O3167.0Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O3067.3Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3475.3Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3190.3Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3141.1Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3236.2Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3199.0Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3033.2Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3429.8Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3203.9Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.5Standard polar33892256
Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3426.7Semi standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3256.5Standard non polar33892256
Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3109.1Standard polar33892256
Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O[Si](C)(C)C(C)(C)C3433.5Semi standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O[Si](C)(C)C(C)(C)C3311.0Standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=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)C)C(=O)O[Si](C)(C)C(C)(C)C2984.4Standard polar33892256
Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3653.1Semi standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3359.2Standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3078.5Standard polar33892256
Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([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)C3670.4Semi standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([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)C3375.8Standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([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)C3032.9Standard polar33892256
Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3613.5Semi standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3445.7Standard non polar33892256
Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3029.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hydroxykynurenine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0159-0692000000-b9c2999ae2687722738c2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxykynurenine GC-EI-TOF (Non-derivatized)splash10-0159-0692000000-b9c2999ae2687722738c2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-204b3428485576e2be1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (2 TMS) - 70eV, Positivesplash10-0zfr-2190000000-7696628de35ae9a40c122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-0690000000-2458bca60bd4d63d4e0a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03di-2900000000-9f7c3e5d9fdd069332ef2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-05y3-9600000000-0a276981035bdfdaa3842012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0a7l-0980000000-d29afe0493d7b1747ece2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-0c0r-0910000000-05ae10fbc19a321896752012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-03k9-1900000000-0a8a8247ae2ccdceccc22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-03di-6900000000-d831db1fd30714ed7af02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-004j-9400000000-b9afef7c45866b0749262012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-0a4i-0190000000-ff6859f21558ded760b72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-03xr-0900000000-96098b3be4cea5d8ba142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-006x-0900000000-6393e30c9fa7648007122012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-0ik9-0900000000-4f9bd3b6476d74c41a742012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-00di-0900000000-972b9ebadf10c99787c42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-01qa-0900000000-301763df64398d3bd8892012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-004i-0090000000-81fc171e92a48af065732012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOFsplash10-0a6r-0190000000-408a1da9eaf96a6aa0062012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-03di-0910000000-d216d77a1ba0538937732012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF , negative-QTOFsplash10-03di-0910000000-d216d77a1ba0538937732017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxykynurenine , negative-QTOFsplash10-03di-0920000000-385b607aaff360ab6caa2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 10V, Positive-QTOFsplash10-056r-0890000000-14cee8ec67a3ada6605c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 20V, Positive-QTOFsplash10-01ti-2900000000-dc46c00e914a3c5889622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 40V, Positive-QTOFsplash10-052u-6900000000-bb830c488cef12e7f5342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 10V, Negative-QTOFsplash10-00di-1090000000-0b136da281e57b3fbbeb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 20V, Negative-QTOFsplash10-05fr-9560000000-50f3b43d9bc0fa3db8d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxykynurenine 40V, Negative-QTOFsplash10-0ab9-6900000000-258e365921f47c0601432017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.05 (0.00-0.10) uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified1.77 (0.46-5.13) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
details
UrineDetected and Quantified0.15 (0.06-0.34) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022210
KNApSAcK IDNot Available
Chemspider ID87
KEGG Compound IDC02794
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Hydroxykynurenine
METLIN ID5700
PubChem Compound89
PDB IDNot Available
ChEBI ID1547
Food Biomarker OntologyNot Available
VMH IDHLKYNR
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKotake, Munio; Sakan, Takeo; Senoh, Shiro. Amino acids. IV. The synthesis of 3-hydroxykynurenine. J. Inst. Polytech., Osaka. City Univ. (1950), 1(No. 2), 35-41. CAN 46:2639 AN 1952:2639
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Schwarcz R, Rassoulpour A, Wu HQ, Medoff D, Tamminga CA, Roberts RC: Increased cortical kynurenate content in schizophrenia. Biol Psychiatry. 2001 Oct 1;50(7):521-30. [PubMed:11600105 ]
  3. Pearson SJ, Reynolds GP: Determination of 3-hydroxykynurenine in human brain and plasma by high-performance liquid chromatography with electrochemical detection. Increased concentrations in hepatic encephalopathy. J Chromatogr. 1991 Apr 19;565(1-2):436-40. [PubMed:1874889 ]
  4. Reynolds GP, Pearson SJ: Neurochemical-clinical correlates in Huntington's disease--applications of brain banking techniques. J Neural Transm Suppl. 1993;39:207-14. [PubMed:8103075 ]
  5. Reynolds GP, Pearson SJ: Increased brain 3-hydroxykynurenine in Huntington's disease. Lancet. 1989 Oct 21;2(8669):979-80. [PubMed:2571888 ]
  6. Guidetti P, Reddy PH, Tagle DA, Schwarcz R: Early kynurenergic impairment in Huntington's disease and in a transgenic animal model. Neurosci Lett. 2000 Apr 14;283(3):233-5. [PubMed:10754231 ]
  7. Pearson SJ, Reynolds GP: Increased brain concentrations of a neurotoxin, 3-hydroxykynurenine, in Huntington's disease. Neurosci Lett. 1992 Sep 14;144(1-2):199-201. [PubMed:1436703 ]
  8. Lee HJ, Bach JH, Chae HS, Lee SH, Joo WS, Choi SH, Kim KY, Lee WB, Kim SS: Mitogen-activated protein kinase/extracellular signal-regulated kinase attenuates 3-hydroxykynurenine-induced neuronal cell death. J Neurochem. 2004 Feb;88(3):647-56. [PubMed:14720214 ]
  9. Guidetti P, Bates GP, Graham RK, Hayden MR, Leavitt BR, MacDonald ME, Slow EJ, Wheeler VC, Woodman B, Schwarcz R: Elevated brain 3-hydroxykynurenine and quinolinate levels in Huntington disease mice. Neurobiol Dis. 2006 Jul;23(1):190-7. Epub 2006 May 12. [PubMed:16697652 ]

Enzymes

General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the decarboxylation of L-3,4-dihydroxyphenylalanine (DOPA) to dopamine, L-5-hydroxytryptophan to serotonin and L-tryptophan to tryptamine.
Gene Name:
DDC
Uniprot ID:
P20711
Molecular weight:
53893.755
General function:
Involved in metabolic process
Specific function:
Catalyzes the cleavage of L-kynurenine (L-Kyn) and L-3-hydroxykynurenine (L-3OHKyn) into anthranilic acid (AA) and 3-hydroxyanthranilic acid (3-OHAA), respectively. Has a preference for the L-3-hydroxy form. Also has cysteine-conjugate-beta-lyase activity.
Gene Name:
KYNU
Uniprot ID:
Q16719
Molecular weight:
34634.47
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the hydroxylation of L-kynurenine (L-Kyn) to form 3-hydroxy-L-kynurenine (L-3OHKyn). Required for synthesis of quinolinic acid, a neurotoxic NMDA receptor antagonist and potential endogenous inhibitor of NMDA receptor signaling in axonal targeting, synaptogenesis and apoptosis during brain development. Quinolinic acid may also affect NMDA receptor signaling in pancreatic beta cells, osteoblasts, myocardial cells, and the gastrointestinal tract.
Gene Name:
KMO
Uniprot ID:
O15229
Molecular weight:
55809.445
General function:
Transcription
Specific function:
Not Available
Gene Name:
AADAT
Uniprot ID:
Q4W5N8
Molecular weight:
47351.2
General function:
Involved in hydrolase activity
Specific function:
Catalyzes the hydrolysis of N-formyl-L-kynurenine to L-kynurenine, the second step in the kynurenine pathway of tryptophan degradation. Kynurenine may be further oxidized to nicotinic acid, NAD(H) and NADP(H). Required for elimination of toxic metabolites (By similarity).
Gene Name:
AFMID
Uniprot ID:
Q63HM1
Molecular weight:
33991.5