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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-07-25 00:07:57 UTC
Update Date2021-09-14 15:20:32 UTC
HMDB IDHMDB0012819
Secondary Accession Numbers
  • HMDB12819
Metabolite Identification
Common Name5-Hydroxykynurenine
Description5-Hydroxykynurenine 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. A hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. 5-Hydroxykynurenine is a very strong basic compound (based on its pKa). Within humans, 5-hydroxykynurenine participates in a number of enzymatic reactions. In particular, 5-hydroxykynurenine and formic acid can be biosynthesized from 5-hydroxy-N-formylkynurenine; which is mediated by the enzyme kynurenine formamidase. In addition, 5-hydroxykynurenine can be converted into 5-hydroxykynurenamine; which is mediated by the enzyme aromatic-L-amino-acid decarboxylase. In humans, 5-hydroxykynurenine is involved in tryptophan metabolism.
Structure
Data?1582753073
Synonyms
ValueSource
2-Amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acidChEBI
2-Amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoateGenerator
5-Hydroxy-L-kynurenineHMDB
5-Hydroxykynurenine, (L)-isomerHMDB
Chemical FormulaC10H12N2O4
Average Molecular Weight224.2133
Monoisotopic Molecular Weight224.079706882
IUPAC Name2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid
Traditional Name5-hydroxykynurenine
CAS Registry Number720-00-3
SMILES
NC(CC(=O)C1=C(N)C=CC(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)
InChI KeyOTDQYOVYQQZAJL-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
  • P-aminophenol
  • Aminophenol
  • Benzoyl
  • Gamma-keto acid
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Keto acid
  • Vinylogous amide
  • Amino acid
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Amine
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
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 Solubility3.12 g/LALOGPS
logP-2.2ALOGPS
logP-2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.98ChemAxon
pKa (Strongest Basic)8.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.03 m³·mol⁻¹ChemAxon
Polarizability21.53 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]+152.89131661259
DarkChem[M-H]-147.62231661259
DeepCCS[M+H]+149.59830932474
DeepCCS[M-H]-147.2430932474
DeepCCS[M-2H]-180.7730932474
DeepCCS[M+Na]+155.75230932474
AllCCS[M+H]+150.332859911
AllCCS[M+H-H2O]+146.432859911
AllCCS[M+NH4]+153.832859911
AllCCS[M+Na]+154.932859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-HydroxykynurenineNC(CC(=O)C1=C(N)C=CC(O)=C1)C(O)=O3698.3Standard polar33892256
5-HydroxykynurenineNC(CC(=O)C1=C(N)C=CC(O)=C1)C(O)=O2125.8Standard non polar33892256
5-HydroxykynurenineNC(CC(=O)C1=C(N)C=CC(O)=C1)C(O)=O2569.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxykynurenine,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(N)C(=O)O)=C12359.7Semi standard non polar33892256
5-Hydroxykynurenine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N2355.7Semi standard non polar33892256
5-Hydroxykynurenine,1TMS,isomer #3C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N)C(=O)O2412.2Semi standard non polar33892256
5-Hydroxykynurenine,1TMS,isomer #4C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N)C(=O)O2443.5Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N2370.8Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N)C(=O)O2431.3Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #3C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)C(=O)O2397.0Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N)C(=O)O[Si](C)(C)C2390.2Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #5C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2432.9Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #6C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2524.4Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #7C[Si](C)(C)N(C(CC(=O)C1=CC(O)=CC=C1N)C(=O)O)[Si](C)(C)C2590.5Semi standard non polar33892256
5-Hydroxykynurenine,2TMS,isomer #8C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C2495.5Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C2384.3Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C2354.9Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C3070.7Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2664.8Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2594.1Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #10C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3048.7Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2455.2Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2378.2Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C2996.5Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2475.2Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2419.8Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #3C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O2992.6Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(N)C(=O)O)=C12425.2Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(N)C(=O)O)=C12483.3Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(N)C(=O)O)=C13154.6Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12507.5Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12488.5Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C13168.9Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2460.7Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2448.1Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #6C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2888.0Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C2534.3Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C2479.9Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C3167.7Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2434.9Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2461.4Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C3049.8Standard polar33892256
5-Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2490.8Semi standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2542.0Standard non polar33892256
5-Hydroxykynurenine,3TMS,isomer #9C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3006.5Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2496.9Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2411.2Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2697.2Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C2515.6Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C2493.4Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N)N([Si](C)(C)C)[Si](C)(C)C3007.8Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2451.3Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2451.8Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2827.1Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2458.3Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2493.9Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2775.7Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2630.5Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2525.8Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #5C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2851.1Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2445.1Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2489.6Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2691.0Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2617.2Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2563.4Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #7C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2774.7Standard polar33892256
5-Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2664.7Semi standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2660.9Standard non polar33892256
5-Hydroxykynurenine,4TMS,isomer #8C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2847.8Standard polar33892256
5-Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2471.6Semi standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2470.3Standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2520.5Standard polar33892256
5-Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2659.9Semi standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2524.6Standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2636.3Standard polar33892256
5-Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12662.9Semi standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12611.7Standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #3C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12654.5Standard polar33892256
5-Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2650.1Semi standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2622.1Standard non polar33892256
5-Hydroxykynurenine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2607.1Standard polar33892256
5-Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2721.6Semi standard non polar33892256
5-Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2584.1Standard non polar33892256
5-Hydroxykynurenine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2490.3Standard polar33892256
5-Hydroxykynurenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(N)C(=O)O)=C12642.7Semi standard non polar33892256
5-Hydroxykynurenine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N2646.0Semi standard non polar33892256
5-Hydroxykynurenine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N)C(=O)O2676.7Semi standard non polar33892256
5-Hydroxykynurenine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N)C(=O)O2737.6Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2883.0Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N)C(=O)O2989.9Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)C(=O)O2937.1Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C2926.0Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2995.4Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3051.9Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC(O)=CC=C1N)C(=O)O)[Si](C)(C)C(C)(C)C3048.5Semi standard non polar33892256
5-Hydroxykynurenine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2942.7Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C3118.4Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C3014.7Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C3226.8Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3385.4Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3148.0Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3191.1Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C3160.5Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C3024.8Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C3185.8Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3255.8Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3050.4Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O3191.8Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(N)C(=O)O)=C13150.6Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(N)C(=O)O)=C13053.0Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(N)C(=O)O)=C13281.6Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13275.1Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13086.2Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13283.9Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3222.8Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3084.4Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3097.8Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3235.9Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3099.8Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3266.5Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3103.4Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3050.1Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3189.6Standard polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3186.3Semi standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3102.1Standard non polar33892256
5-Hydroxykynurenine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3176.5Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3358.5Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3181.3Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3099.4Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3458.6Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3274.5Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3260.7Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3332.0Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3177.1Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3127.9Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3393.4Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3205.4Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3101.2Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3573.1Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3237.5Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3158.5Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3323.6Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3234.0Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3050.6Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=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)C3530.1Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=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)C3300.5Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=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)C3100.0Standard polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=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)C3517.1Semi standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=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)C3317.3Standard non polar33892256
5-Hydroxykynurenine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=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)C3126.3Standard polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3536.2Semi standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3320.3Standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3018.6Standard polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C3728.1Semi standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C3395.5Standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C3098.9Standard polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13766.0Semi standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13415.0Standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13064.3Standard polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=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)C3693.6Semi standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=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)C3470.5Standard non polar33892256
5-Hydroxykynurenine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=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)C3047.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-759106525958c7559c0e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxykynurenine GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9167000000-abb2f436c993df4c1d302017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxykynurenine 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 - 5-Hydroxykynurenine 10V, Positive-QTOFsplash10-056r-0890000000-dfa042db46858117582c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 20V, Positive-QTOFsplash10-03mr-2900000000-c8e51ba13da85857d00b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 40V, Positive-QTOFsplash10-0a4r-5900000000-a8fdd6f4771588adc7842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 10V, Negative-QTOFsplash10-00di-1090000000-1b6f8b69fc5d1440121f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 20V, Negative-QTOFsplash10-05fr-9560000000-3a0c724edce767136c712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 40V, Negative-QTOFsplash10-0ab9-6900000000-43fed4337f093b9e8e922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 10V, Positive-QTOFsplash10-056r-0590000000-3491ab58bac06eaf1c8b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 20V, Positive-QTOFsplash10-06vi-1900000000-2eca61562922fc2223ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 40V, Positive-QTOFsplash10-0a59-8900000000-b87794b8cc3c797a29c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 10V, Negative-QTOFsplash10-05fr-0590000000-5ef5be198ab9accfc6332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 20V, Negative-QTOFsplash10-0a4i-0900000000-4c1bf27c3b9ad731646d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenine 40V, Negative-QTOFsplash10-05fr-9600000000-824917bfb14bccd67e632021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothEnthesitis-related arthritis details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029180
KNApSAcK IDNot Available
Chemspider ID389616
KEGG Compound IDC05651
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Hydroxykynurenine
METLIN IDNot Available
PubChem Compound440745
PDB IDNot Available
ChEBI ID2076
Food Biomarker OntologyNot Available
VMH ID5HXKYN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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
Reactions
5-Hydroxykynurenamine + Carbon dioxide → 5-Hydroxykynureninedetails
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
Reactions
5-Hydroxy-N-formylkynurenine + Water → 5-Hydroxykynurenine + Formic aciddetails