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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:20:02 UTC

HMDB ID

HMDB0000732

Secondary Accession Numbers

HMDB0001152
HMDB00732
HMDB01152

Metabolite Identification

Common Name

Hydroxykynurenine

Description

Hydroxykynurenine, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900162D          

 16 16  0  0  0  0            999 V2000
    0.7586    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000732

> <DATABASE_NAME>
hmdb

> <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_KEY>
VCKPUUFAIGNJHC-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.785928747145526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.212526806637731

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.856351637136484

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.986621703292279

> <JCHEM_PKA_STRONGEST_BASIC>
8.90351767222249

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
57.03110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxykynurenine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.416   0.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.416  -1.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.084   1.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.755   1.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.755  -1.976   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.084  -1.976   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.249   0.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.084   2.645   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.081   0.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.081  -1.204   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.755  -3.515   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.581   1.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.920   0.341   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.581   2.645   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -5.252   1.107   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.920  -1.204   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   12                                                       
CONECT    8    3                                                            
CONECT    9    4   10                                                       
CONECT   10    5    9                                                       
CONECT   11    5                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0000732
HETATM    1  N1  UNL     1      -1.186  -0.745  -2.136  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.826  -0.367  -0.927  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.194  -0.384  -0.880  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.961  -0.756  -1.965  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.828  -0.021   0.281  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.057   0.357   1.385  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.659   0.365   1.307  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.035  -0.001   0.138  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.408  -0.020  -0.027  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.966  -0.356  -1.100  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.223   0.381   1.145  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.704   0.323   0.858  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.150  -0.987   0.492  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.139   1.336  -0.108  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.871   2.550  -0.003  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.890   0.934  -1.204  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.211  -1.748  -2.417  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.687  -0.088  -2.772  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.478  -1.021  -2.813  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.915  -0.022   0.357  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.531   0.648   2.312  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.056   0.659   2.164  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.978   1.420   1.414  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.027  -0.283   2.004  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.210   0.572   1.837  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.441  -1.683   0.806  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.056  -1.246   0.950  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.562   0.181  -1.099  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   23   24
CONECT   12   13   14   25
CONECT   13   26   27
CONECT   14   15   15   16
CONECT   16   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid	ChEBI
3-(3-Hydroxyanthraniloyl)alanine	ChEBI
3-Hydroxy-DL-kynurenine	ChEBI
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoate	Generator
3-(3-Hydroxyanthraniloyl)-alanine	HMDB
3-Hydroxy-kynurenine	HMDB
3-Hydroxykynurenine	HMDB
DL-3-Hydroxykynurenine	HMDB
Hydroxykinurenine	HMDB
OH-Kynurenine	HMDB
3-Hydroxykynurenine, (DL)-isomer	HMDB
3-Hydroxykynurenine, (D)-isomer	HMDB
3-Hydroxykynurenine, (L)-isomer	HMDB

Chemical Formula

C₁₀H₁₂N₂O₄

Average Molecular Weight

224.2133

Monoisotopic Molecular Weight

224.079706882

IUPAC Name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

Traditional Name

hydroxykynurenine

CAS Registry Number

484-78-6

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 Key

VCKPUUFAIGNJHC-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-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 Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxykynurenine (CHEBI:1547 )

Ontology

Not Available

Brain (HMDB: HMDB0000732)

Biofluid or Excreta

Non-excretory biofluid

Blood (PMID: 8634758)

Excreta

Urine (PMID: 24023812)

Blood (HMDB: HMDB0000732)
Urine (HMDB: HMDB0000732)

Brain (HMDB: HMDB0000732)

Cellular substructure

Cytoplasm (HMDB: HMDB0000732)

Source

Endogenous

Endogenous (HMDB: HMDB0000732)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Guinea hen (FooDB: FOOD00373)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Lagomorph

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	151.367	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001841

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.03 m³·mol⁻¹	ChemAxon
Polarizability	21.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.865	31661259
DarkChem	[M-H]-	147.38	31661259
AllCCS	[M+H]+	150.337	32859911
AllCCS	[M-H]-	147.352	32859911
DeepCCS	[M+H]+	147.649	30932474
DeepCCS	[M-H]-	145.291	30932474
DeepCCS	[M-2H]-	178.765	30932474
DeepCCS	[M+Na]+	153.742	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxykynurenine	NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O	3152.5	Standard polar	33892256
Hydroxykynurenine	NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O	2060.6	Standard non polar	33892256
Hydroxykynurenine	NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O	2410.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxykynurenine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N	2329.7	Semi standard non polar	33892256
Hydroxykynurenine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N	2335.5	Semi standard non polar	33892256
Hydroxykynurenine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2373.0	Semi standard non polar	33892256
Hydroxykynurenine,1TMS,isomer #4	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O	2395.5	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N	2316.2	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O	2354.2	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O	2414.8	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #4	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C	2339.4	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2357.4	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2406.7	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #7	C[Si](C)(C)N(C(CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C	2554.8	Semi standard non polar	33892256
Hydroxykynurenine,2TMS,isomer #8	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C	2393.9	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	2329.8	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	2309.7	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	3077.7	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2557.6	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2475.4	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3098.7	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2396.6	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2326.9	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2966.9	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2422.7	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2360.2	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2941.2	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2469.5	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2434.3	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	3187.2	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2366.2	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2409.3	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3102.9	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2353.5	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2346.9	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2938.9	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2494.7	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2383.8	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	3293.6	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2318.7	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2396.0	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	3019.2	Standard polar	33892256
Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2385.8	Semi standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2429.0	Standard non polar	33892256
Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2973.6	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #1	C[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)C	2426.8	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #1	C[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)C	2376.6	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #1	C[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)C	2673.7	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #2	C[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)C	2476.1	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #2	C[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)C	2457.0	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #2	C[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)C	3029.0	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #3	C[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)C	2380.7	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #3	C[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)C	2412.5	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #3	C[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)C	2788.6	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #4	C[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	2428.9	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #4	C[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	2436.2	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #4	C[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	2717.1	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #5	C[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)C	2568.2	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #5	C[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)C	2480.1	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #5	C[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)C	2826.2	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #6	C[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)C	2348.0	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #6	C[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)C	2435.2	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #6	C[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)C	2671.6	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #7	C[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)C	2514.9	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #7	C[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)C	2463.9	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #7	C[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)C	2815.5	Standard polar	33892256
Hydroxykynurenine,4TMS,isomer #8	C[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)C	2554.0	Semi standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #8	C[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)C	2563.5	Standard non polar	33892256
Hydroxykynurenine,4TMS,isomer #8	C[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)C	2829.8	Standard polar	33892256
Hydroxykynurenine,5TMS,isomer #1	C[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)C	2437.2	Semi standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #1	C[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)C	2449.3	Standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #1	C[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)C	2476.4	Standard polar	33892256
Hydroxykynurenine,5TMS,isomer #2	C[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)C	2603.7	Semi standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #2	C[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)C	2493.7	Standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #2	C[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)C	2616.4	Standard polar	33892256
Hydroxykynurenine,5TMS,isomer #3	C[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)C	2608.9	Semi standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #3	C[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)C	2569.5	Standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #3	C[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)C	2610.1	Standard polar	33892256
Hydroxykynurenine,5TMS,isomer #4	C[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)C	2561.5	Semi standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #4	C[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)C	2574.1	Standard non polar	33892256
Hydroxykynurenine,5TMS,isomer #4	C[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)C	2586.4	Standard polar	33892256
Hydroxykynurenine,6TMS,isomer #1	C[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)C	2657.2	Semi standard non polar	33892256
Hydroxykynurenine,6TMS,isomer #1	C[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)C	2572.3	Standard non polar	33892256
Hydroxykynurenine,6TMS,isomer #1	C[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)C	2453.0	Standard polar	33892256
Hydroxykynurenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(N)C(=O)O)=C1N	2606.8	Semi standard non polar	33892256
Hydroxykynurenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O)=C1N	2622.2	Semi standard non polar	33892256
Hydroxykynurenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2635.8	Semi standard non polar	33892256
Hydroxykynurenine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O	2673.1	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N	2825.9	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O	2888.5	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(N)C(=O)O	2897.7	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2868.0	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2884.1	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2931.9	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	3000.8	Semi standard non polar	33892256
Hydroxykynurenine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2864.1	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #1	CC(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)C	3046.5	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #1	CC(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)C	2975.1	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #1	CC(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)C	3255.3	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #10	CC(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)C	3280.0	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #10	CC(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)C	3040.2	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #10	CC(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)C	3229.3	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #2	CC(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)C	3070.0	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #2	CC(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)C	2973.0	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #2	CC(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)C	3179.6	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #3	CC(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	3142.2	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #3	CC(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	2995.0	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #3	CC(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	3174.0	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #4	CC(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	3226.8	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #4	CC(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	3039.8	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #4	CC(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	3314.3	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #5	CC(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)C	3076.1	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #5	CC(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)C	3005.1	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #5	CC(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)C	3257.0	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #6	CC(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)C	3094.7	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #6	CC(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)C	2975.8	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #6	CC(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)C	3135.6	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #7	CC(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)C	3165.7	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #7	CC(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)C	3015.4	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #7	CC(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)C	3355.0	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #8	CC(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)C	3028.9	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #8	CC(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)C	3000.6	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #8	CC(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)C	3178.7	Standard polar	33892256
Hydroxykynurenine,3TBDMS,isomer #9	CC(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	3095.0	Semi standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #9	CC(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	3017.3	Standard non polar	33892256
Hydroxykynurenine,3TBDMS,isomer #9	CC(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	3161.3	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #1	CC(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)C	3259.5	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #1	CC(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)C	3142.4	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #1	CC(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)C	3081.0	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #2	CC(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)C	3406.5	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #2	CC(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)C	3230.6	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #2	CC(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)C	3286.6	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #3	CC(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)C	3245.9	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #3	CC(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)C	3146.7	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #3	CC(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)C	3097.6	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #4	CC(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	3312.4	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #4	CC(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	3167.0	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #4	CC(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	3067.3	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #5	CC(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)C	3475.3	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #5	CC(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)C	3190.3	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #5	CC(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)C	3141.1	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #6	CC(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)C	3236.2	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #6	CC(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)C	3199.0	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #6	CC(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)C	3033.2	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #7	CC(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)C	3429.8	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #7	CC(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)C	3203.9	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #7	CC(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)C	3131.5	Standard polar	33892256
Hydroxykynurenine,4TBDMS,isomer #8	CC(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)C	3426.7	Semi standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #8	CC(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)C	3256.5	Standard non polar	33892256
Hydroxykynurenine,4TBDMS,isomer #8	CC(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)C	3109.1	Standard polar	33892256
Hydroxykynurenine,5TBDMS,isomer #1	CC(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)C	3433.5	Semi standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #1	CC(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)C	3311.0	Standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #1	CC(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)C	2984.4	Standard polar	33892256
Hydroxykynurenine,5TBDMS,isomer #2	CC(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)C	3653.1	Semi standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #2	CC(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)C	3359.2	Standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #2	CC(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)C	3078.5	Standard polar	33892256
Hydroxykynurenine,5TBDMS,isomer #3	CC(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)C	3670.4	Semi standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #3	CC(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)C	3375.8	Standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #3	CC(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)C	3032.9	Standard polar	33892256
Hydroxykynurenine,5TBDMS,isomer #4	CC(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)C	3613.5	Semi standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #4	CC(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)C	3445.7	Standard non polar	33892256
Hydroxykynurenine,5TBDMS,isomer #4	CC(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)C	3029.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hydroxykynurenine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-0692000000-b9c2999ae2687722738c	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hydroxykynurenine GC-EI-TOF (Non-derivatized)	splash10-0159-0692000000-b9c2999ae2687722738c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-204b3428485576e2be1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (2 TMS) - 70eV, Positive	splash10-0zfr-2190000000-7696628de35ae9a40c12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxykynurenine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-0690000000-2458bca60bd4d63d4e0a	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-03di-2900000000-9f7c3e5d9fdd069332ef	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-05y3-9600000000-0a276981035bdfdaa384	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-0a7l-0980000000-d29afe0493d7b1747ece	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-0c0r-0910000000-05ae10fbc19a32189675	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-03k9-1900000000-0a8a8247ae2ccdceccc2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-03di-6900000000-d831db1fd30714ed7af0	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-004j-9400000000-b9afef7c45866b074926	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0a4i-0190000000-ff6859f21558ded760b7	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03xr-0900000000-96098b3be4cea5d8ba14	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-006x-0900000000-6393e30c9fa764800712	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0ik9-0900000000-4f9bd3b6476d74c41a74	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00di-0900000000-972b9ebadf10c99787c4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-01qa-0900000000-301763df64398d3bd889	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-004i-0090000000-81fc171e92a48af06573	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOF	splash10-0a6r-0190000000-408a1da9eaf96a6aa006	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-03di-0910000000-d216d77a1ba053893773	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine LC-ESI-QTOF , negative-QTOF	splash10-03di-0910000000-d216d77a1ba053893773	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxykynurenine , negative-QTOF	splash10-03di-0920000000-385b607aaff360ab6caa	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 10V, Positive-QTOF	splash10-056r-0890000000-14cee8ec67a3ada6605c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 20V, Positive-QTOF	splash10-01ti-2900000000-dc46c00e914a3c588962	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 40V, Positive-QTOF	splash10-052u-6900000000-bb830c488cef12e7f534	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 10V, Negative-QTOF	splash10-00di-1090000000-0b136da281e57b3fbbeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 20V, Negative-QTOF	splash10-05fr-9560000000-50f3b43d9bc0fa3db8d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxykynurenine 40V, Negative-QTOF	splash10-0ab9-6900000000-258e365921f47c060143	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Brain

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.05 (0.00-0.10) uM	Adult (>18 years old)	Both	Normal	8634758	details
Urine	Detected and Quantified	1.77 (0.46-5.13) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ... West Cadwell, N.J... Basel, Switzerlan...	details
Urine	Detected and Quantified	0.15 (0.06-0.34) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022210

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

C02794

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Hydroxykynurenine

METLIN ID

5700

PubChem Compound

PDB ID

Not Available

ChEBI ID

1547

Food Biomarker Ontology

Not Available

VMH ID

HLKYNR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kotake, 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

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 ]
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 ]
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 ]
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 ]
Reynolds GP, Pearson SJ: Increased brain 3-hydroxykynurenine in Huntington's disease. Lancet. 1989 Oct 21;2(8669):979-80. [PubMed:2571888 ]
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 ]
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 ]
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 ]
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

Enzyme Details

1. Aromatic-L-amino-acid decarboxylase

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

Enzyme Details

2. Kynureninase

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

Enzyme Details

3. Kynurenine 3-monooxygenase

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

Enzyme Details

4. Aminoadipate aminotransferase, isoform CRA_b

General function:: Transcription
Specific function:: Not Available
Gene Name:: AADAT
Uniprot ID:: Q4W5N8
Molecular weight:: 47351.2

Enzyme Details

5. Kynurenine formamidase

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

Showing metabocard for Hydroxykynurenine (HMDB0000732)

MOL for HMDB0000732 (Hydroxykynurenine)

3D MOL for HMDB0000732 (Hydroxykynurenine)

3D SDF for HMDB0000732 (Hydroxykynurenine)

3D-SDF for HMDB0000732 (Hydroxykynurenine)

PDB for HMDB0000732 (Hydroxykynurenine)

3D PDB for HMDB0000732 (Hydroxykynurenine)

SMILES for HMDB0000732 (Hydroxykynurenine)

INCHI for HMDB0000732 (Hydroxykynurenine)

Structure for HMDB0000732 (Hydroxykynurenine)

3D Structure for HMDB0000732 (Hydroxykynurenine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes