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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-01-30 14:47:12 UTC

Update Date

2021-09-14 15:20:32 UTC

HMDB ID

HMDB0011631

Secondary Accession Numbers

HMDB11631

Metabolite Identification

Common Name

L-3-Hydroxykynurenine

Description

L-3-Hydroxykynurenine (L-3-HK) is a metabolite in the kynurenine pathway, the major route of tryptophan degradation in mammals. Kynurenine 3-monooxygenase, an NADPH-dependent flavin monooxygenase, catalyses the hydroxylation of L-kynurenine to L-3-hydroxykynurenine. 3-hydroxykynurenine can be converted to 3-hydroxyanthranilate by the enzyme 3-hydroxykinureninase. It may also be converted to 4-(2-amino-3-hydroxphenyl)-2,4-dioxobutanoate by the enzyme kynurenine-oxoglutarate transaminase. L-3-Hydroxykynurenine (L-3-HK) is a known generator of highly reactive free radicals. An elevation of L-3-HK levels has been shown to constitute a significant hazard in situations of excitotoxic injury. In particular, L-3-HK may contribute to the neuronal deficits underlying HIV-associated dementia (PMID: 7830088 ). Pharmacological interventions aimed at decreasing L-3-HK formation may therefore be particularly useful for the treatment of neurological diseases which are associated with an abnormally enhanced flux through the kynurenine pathway (PMID: 10583474 ).

Structure

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

  Mrv0541 02241201482D          

 16 16  0  0  1  0            999 V2000
    9.5708   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -9.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563  -10.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -9.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -7.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4287   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1432   -7.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4287   -8.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -6.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -6.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 15  1  6  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011631

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC(O)=C1N)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)/t6-/m0/s1

> <INCHI_KEY>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.667920358228034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
57.0311

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-L-kynurenine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.865 -15.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.865 -16.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.532 -14.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.532 -17.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.198 -15.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.198 -16.560   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.532 -18.870   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      19.199 -17.330   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.199 -14.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.533 -15.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.867 -14.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.200 -15.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.534 -14.250   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.200 -16.560   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      21.867 -12.710   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      19.199 -12.710   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    4                                                            
CONECT    8    2                                                            
CONECT    9    1   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0011631
HETATM    1  N1  UNL     1       2.385   1.741   0.676  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.127   0.423   0.163  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.150  -0.499   0.149  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.392  -0.118   0.632  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.959  -1.782  -0.333  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.714  -2.142  -0.809  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.691  -1.201  -0.789  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.869   0.080  -0.311  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.197   1.053  -0.289  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.022   2.198   0.162  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.536   0.685  -0.801  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.429   0.241   0.335  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.919  -0.893   1.036  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.798  -0.034  -0.160  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.376  -1.120   0.038  1.00  0.00           O  
HETATM   16  O4  UNL     1      -4.426   0.994  -0.870  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.414   2.497  -0.055  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.532   1.953   1.667  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.580   0.790   0.989  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.790  -2.495  -0.332  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.539  -3.134  -1.190  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.278  -1.519  -1.171  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.544  -0.018  -1.630  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.968   1.642  -1.212  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.508   1.090   1.045  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.361  -0.687   1.870  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.539  -1.705   1.083  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.281   1.959  -0.587  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
(2S)-2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid	ChEBI
3-(3-Hydroxyanthraniloyl)-L-alanine	ChEBI
(2S)-2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoate	Generator
3-(2-Amino-3-hydroxybenzoyl)-L-alanine	HMDB
3-Hydroxy-L-kynurenine	HMDB
L-3-HK	HMDB

Chemical Formula

C₁₀H₁₂N₂O₄

Average Molecular Weight

224.2133

Monoisotopic Molecular Weight

224.079706882

IUPAC Name

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

Traditional Name

3-hydroxy-L-kynurenine

CAS Registry Number

606-14-4

SMILES

N[C@@H](CC(=O)C1=CC=CC(O)=C1N)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)/t6-/m0/s1

InChI Key

VCKPUUFAIGNJHC-LURJTMIESA-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
L-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
O-aminophenol
Gamma-keto acid
Aminophenol
Aniline or substituted anilines
Aryl alkyl ketone
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Keto acid
Beta-aminoketone
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

3-hydroxykynurenine (CHEBI:17380 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 28792876)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0011631)

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)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (PathBank: SMP0063693)
Tryptophan Metabolism (HMDB: HMDB0011631)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

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	21.67 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]+	152.091	31661259
DarkChem	[M-H]-	150.76	31661259
DeepCCS	[M+H]+	150.923	30932474
DeepCCS	[M-H]-	148.528	30932474
DeepCCS	[M-2H]-	181.594	30932474
DeepCCS	[M+Na]+	156.836	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.9	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
L-3-Hydroxykynurenine	N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(O)=O	3092.2	Standard polar	33892256
L-3-Hydroxykynurenine	N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(O)=O	2159.6	Standard non polar	33892256
L-3-Hydroxykynurenine	N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(O)=O	2396.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-3-Hydroxykynurenine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N	2341.5	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N	2305.2	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2355.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TMS,isomer #4	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O	2395.3	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N	2300.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O	2346.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O	2414.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C	2314.5	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C	2341.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O	2376.5	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C	2516.3	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TMS,isomer #8	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C	2387.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	2332.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	2330.9	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O[Si](C)(C)C	3125.2	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2513.0	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2490.8	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #10	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3098.6	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C	2388.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C	2362.2	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C	2999.4	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O	2430.5	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O	2380.0	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O	2957.8	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2435.3	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2460.6	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	3204.8	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2366.0	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2429.8	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3134.0	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2341.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2372.5	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2966.0	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2466.2	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2401.7	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C)[Si](C)(C)C	3334.9	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2314.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2429.0	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	3047.5	Standard polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2355.0	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2434.0	Standard non polar	33892256
L-3-Hydroxykynurenine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2989.0	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2440.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.8	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2690.2	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2468.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C	2473.1	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)N([Si](C)(C)C)[Si](C)(C)C	3063.0	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2372.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2441.6	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2813.2	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2417.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2450.4	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2724.3	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #5	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2540.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #5	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2498.1	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #5	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2819.2	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2340.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2446.9	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2682.4	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #7	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2485.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #7	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2480.7	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #7	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2815.3	Standard polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #8	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2506.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #8	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2569.8	Standard non polar	33892256
L-3-Hydroxykynurenine,4TMS,isomer #8	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2823.2	Standard polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](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	2443.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](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	2457.0	Standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](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	2481.3	Standard polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2596.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.2	Standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2608.8	Standard polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2572.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2583.4	Standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2589.3	Standard polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2545.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2582.7	Standard non polar	33892256
L-3-Hydroxykynurenine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2571.9	Standard polar	33892256
L-3-Hydroxykynurenine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](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	2649.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](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	2574.5	Standard non polar	33892256
L-3-Hydroxykynurenine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](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	2447.3	Standard polar	33892256
L-3-Hydroxykynurenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N	2612.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N	2593.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2611.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O	2665.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N	2809.3	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O	2855.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O	2894.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2819.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2843.2	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2888.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC(O)=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	2956.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2844.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C	3037.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2994.9	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O[Si](C)(C)C(C)(C)C	3284.3	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3063.8	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.6	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3056.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3012.4	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3206.4	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	3116.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	3015.6	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	3180.9	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3195.3	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3073.3	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3321.7	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.5	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@H](N)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3282.5	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3057.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2994.7	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3150.4	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.6	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC(O)=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.3	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.5	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.0	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.4	Standard polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3060.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3028.5	Standard non polar	33892256
L-3-Hydroxykynurenine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3166.1	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3259.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3151.0	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3095.0	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3392.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3241.2	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3301.4	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](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	3239.8	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](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	3161.8	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](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	3119.2	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](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	3296.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](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	3178.9	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](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	3071.5	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.6	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.8	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](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	3215.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](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	3208.4	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](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	3044.0	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](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	3391.7	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](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	3212.0	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C[C@@H](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	3132.7	Standard polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](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	3408.6	Semi standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](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	3280.4	Standard non polar	33892256
L-3-Hydroxykynurenine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)C[C@@H](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	3097.5	Standard polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](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	3438.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](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	3309.7	Standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](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	2993.3	Standard polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](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	3644.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](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	3361.1	Standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C[C@@H](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
L-3-Hydroxykynurenine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](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	3658.9	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](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	3389.1	Standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C[C@@H](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	3024.0	Standard polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3588.1	Semi standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3453.8	Standard non polar	33892256
L-3-Hydroxykynurenine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](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	3026.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-057u-7910000000-88ad37433d9fe2009b5e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-Hydroxykynurenine GC-MS (2 TMS) - 70eV, Positive	splash10-0596-8379000000-0b0a9595aae2502a55ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-3-Hydroxykynurenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 10V, Positive-QTOF	splash10-004i-0960000000-c33d63911a63b0e55059	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 20V, Positive-QTOF	splash10-0209-2900000000-733debea97f59a15a620	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 40V, Positive-QTOF	splash10-000l-6900000000-908957a56bc62255065a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 10V, Negative-QTOF	splash10-00di-1290000000-49db02e2f97330c6041f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 20V, Negative-QTOF	splash10-00di-9650000000-45bd0384724255104d6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 40V, Negative-QTOF	splash10-0ab9-7900000000-e62c0de8b7c63b9e4066	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 10V, Positive-QTOF	splash10-056r-0890000000-24d8093dfa7cd7471959	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 20V, Positive-QTOF	splash10-070i-1900000000-3159845d0fd09fc5476c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 40V, Positive-QTOF	splash10-0a59-9700000000-c823da7e7ec85255fba0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 10V, Negative-QTOF	splash10-0ab9-0690000000-e55cff3d90188bbe1b4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 20V, Negative-QTOF	splash10-0a4i-1910000000-15ef15dcef2ce9fdfef5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Hydroxykynurenine 40V, Negative-QTOF	splash10-0a4i-6900000000-2b99b24490fd7fc7a3f9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tryptophan metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	2.2 (1.0-3.4) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0984 uM	Infant (0-1 year old)	Female	Nicotinamide Adenine Dinucleotide Deficiency	28792876	details

Associated Disorders and Diseases

Disease References

Nicotinamide Adenine Dinucleotide Deficiency

Shi H, Enriquez A, Rapadas M, Martin EMMA, Wang R, Moreau J, Lim CK, Szot JO, Ip E, Hughes JN, Sugimoto K, Humphreys DT, McInerney-Leo AM, Leo PJ, Maghzal GJ, Halliday J, Smith J, Colley A, Mark PR, Collins F, Sillence DO, Winlaw DS, Ho JWK, Guillemin GJ, Brown MA, Kikuchi K, Thomas PQ, Stocker R, Giannoulatou E, Chapman G, Duncan EL, Sparrow DB, Dunwoodie SL: NAD Deficiency, Congenital Malformations, and Niacin Supplementation. N Engl J Med. 2017 Aug 10;377(6):544-552. doi: 10.1056/NEJMoa1616361. [PubMed:28792876 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

3-HYDROXY-L-KYNURENINE

BiGG ID

Not Available

Wikipedia Link

3-Hydroxykynurenine

METLIN ID

Not Available

PubChem Compound

11811

PDB ID

3DJ

ChEBI ID

17380

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sardar AM, Bell JE, Reynolds GP: Increased concentrations of the neurotoxin 3-hydroxykynurenine in the frontal cortex of HIV-1-positive patients. J Neurochem. 1995 Feb;64(2):932-5. [PubMed:7830088 ]
Guidetti P, Schwarcz R: 3-Hydroxykynurenine potentiates quinolinate but not NMDA toxicity in the rat striatum. Eur J Neurosci. 1999 Nov;11(11):3857-63. [PubMed:10583474 ]

Enzymes

Enzyme Details

1. 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

Reactions

L-3-Hydroxykynurenine + Water → 3-Hydroxyanthranilic acid + L-Alanine	details

Enzyme Details

2. Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Transaminase with broad substrate specificity. Has transaminase activity towards aminoadipate, kynurenine, methionine and glutamate. Shows activity also towards tryptophan, aspartate and hydroxykynurenine. Accepts a variety of oxo-acids as amino-group acceptors, with a preference for 2-oxoglutarate, 2-oxocaproic acid, phenylpyruvate and alpha-oxo-gamma-methiol butyric acid. Can also use glyoxylate as amino-group acceptor (in vitro).
Gene Name:: AADAT
Uniprot ID:: Q8N5Z0
Molecular weight:: 47351.17

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + Glutamic acid	details

Enzyme Details

3. Kynurenine--oxoglutarate transaminase 1

General function:: Involved in 1-aminocyclopropane-1-carboxylate synthase activity
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to form reactive metabolites. Catalyzes the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond.
Gene Name:: CCBL1
Uniprot ID:: Q16773
Molecular weight:: 47874.765

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + Glutamic acid	details

Enzyme Details

4. 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

Reactions

Kynurenine + NADPH + Oxygen → L-3-Hydroxykynurenine + NADP + Water	details
Kynurenine + Oxygen + NADPH + Hydrogen Ion → L-3-Hydroxykynurenine + NADP + Water	details

Enzyme Details

5. Kynurenine--oxoglutarate transaminase 3

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). May catalyze the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond (By similarity). Has transaminase activity towards L-kynurenine, tryptophan, phenylalanine, serine, cysteine, methionine, histidine, glutamine and asparagine with glyoxylate as an amino group acceptor (in vitro). Has lower activity with 2-oxoglutarate as amino group acceptor (in vitro) (By similarity).
Gene Name:: CCBL2
Uniprot ID:: Q6YP21
Molecular weight:: 51399.855

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + Glutamic acid	details

Showing metabocard for L-3-Hydroxykynurenine (HMDB0011631)

MOL for HMDB0011631 (L-3-Hydroxykynurenine)

3D MOL for HMDB0011631 (L-3-Hydroxykynurenine)

3D SDF for HMDB0011631 (L-3-Hydroxykynurenine)

3D-SDF for HMDB0011631 (L-3-Hydroxykynurenine)

PDB for HMDB0011631 (L-3-Hydroxykynurenine)

3D PDB for HMDB0011631 (L-3-Hydroxykynurenine)

SMILES for HMDB0011631 (L-3-Hydroxykynurenine)

INCHI for HMDB0011631 (L-3-Hydroxykynurenine)

Structure for HMDB0011631 (L-3-Hydroxykynurenine)

3D Structure for HMDB0011631 (L-3-Hydroxykynurenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

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