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Showing metabocard for 3-Hydroxykynurenamine (HMDB0060281)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:15:41 UTC
Update Date2023-02-21 17:29:49 UTC
HMDB IDHMDB0060281
Secondary Accession Numbers
  • HMDB60281
Metabolite Identification
Common Name3-Hydroxykynurenamine
Description3-Hydroxykynurenamine belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3-Hydroxykynurenamine is a very strong basic compound (based on its pKa). 3-Hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Structure
Data?1677000589
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060281 (3-Hydroxykynurenamine)


  Mrv0541 05091314152D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060281 (3-Hydroxykynurenamine)

HMDB0060281
     RDKit          3D
3-Hydroxykynurenamine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4374   -0.3291   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.6591    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.0291    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -0.4894    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.6687    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.1958    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.4482   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.0948   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    1.4835   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.2179   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4354   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.4047    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6921    0.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.7073   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.6750   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.7585    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.3305    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.2508    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.1203    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.9678   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    3.0888   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    2.0196   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -1.3596   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.5137    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.8067    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0060281 (3-Hydroxykynurenamine)


  Mrv0541 05091314152D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060281

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC(=O)C1=C(N)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2

> <INCHI_KEY>
ODOPEICAGBYCFH-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.687311390688055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.14880604118649707

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.069502700516445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.975171910915215

> <JCHEM_PKA_STRONGEST_BASIC>
9.325709639347487

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
51.20120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxykynurenamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060281 (3-Hydroxykynurenamine)

HMDB0060281
     RDKit          3D
3-Hydroxykynurenamine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4374   -0.3291   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.6591    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.0291    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -0.4894    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.6687    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.1958    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.4482   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.0948   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    1.4835   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.2179   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4354   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.4047    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6921    0.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.7073   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.6750   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.7585    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.3305    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.2508    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.1203    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.9678   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    3.0888   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    2.0196   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -1.3596   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.5137    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.8067    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0060281 (3-Hydroxykynurenamine)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    2    7    9                                                  
CONECT    7    4    6   12                                                  
CONECT    8    3    9   13                                                  
CONECT    9    6    8   11                                                  
CONECT   10    5                                                            
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0060281 (3-Hydroxykynurenamine)

COMPND    HMDB0060281
HETATM    1  N1  UNL     1       2.437  -0.329  -1.202  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.945  -0.659   0.113  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.067   0.029   1.162  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.704  -0.489   0.967  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.491  -1.669   1.438  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.387   0.196   0.308  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.202   1.448  -0.204  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.259   2.095  -0.835  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.494   1.484  -0.949  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.686   0.218  -0.434  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.897  -0.435  -0.522  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.622  -0.405   0.189  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.777  -1.692   0.728  1.00  0.00           N  
HETATM   14  H1  UNL     1       2.410   0.707  -1.309  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.142  -0.675  -1.905  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.882  -1.759   0.210  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.987  -0.330   0.186  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.478  -0.251   2.179  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.159   1.120   1.007  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.735   1.968  -0.144  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.160   3.089  -1.256  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.308   2.020  -1.451  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.978  -1.360  -0.126  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.770  -2.514   0.107  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.899  -1.807   1.744  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   12   12
CONECT   11   23
CONECT   12   13
CONECT   13   24   25
END
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SMILES for HMDB0060281 (3-Hydroxykynurenamine)

NCCC(=O)C1=C(N)C(O)=CC=C1
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INCHI for HMDB0060281 (3-Hydroxykynurenamine)

InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12N2O2
Average Molecular Weight180.2038
Monoisotopic Molecular Weight180.089877638
IUPAC Name3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one
Traditional Name3-hydroxykynurenamine
CAS Registry NumberNot Available
SMILES
NCCC(=O)C1=C(N)C(O)=CC=C1
InChI Identifier
InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
InChI KeyODOPEICAGBYCFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aminophenol
  • O-aminophenol
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Benzenoid
  • Vinylogous amide
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.68 g/LALOGPS
logP-0.42ALOGPS
logP-0.15ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.2 m³·mol⁻¹ChemAxon
Polarizability18.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.07231661259
DarkChem[M-H]-137.48231661259
DeepCCS[M+H]+142.26330932474
DeepCCS[M-H]-139.54130932474
DeepCCS[M-2H]-175.63330932474
DeepCCS[M+Na]+151.17130932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.132859911
AllCCS[M+NH4]+144.332859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-140.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.56 minutes32390414
Predicted by Siyang on May 30, 20229.4136 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid763.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid267.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid69.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid254.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid305.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)651.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid644.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid120.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid740.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate500.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA456.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water207.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

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

Derivatized

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

GC-MS Spectra

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

MS/MS Spectra

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

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05636
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440736
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

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