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Showing metabocard for 5-Hydroxykynurenamine (HMDB0004076)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 10:22:27 UTC
Update Date2023-02-21 17:16:54 UTC
HMDB IDHMDB0004076
Secondary Accession Numbers
  • HMDB04076
Metabolite Identification
Common Name5-Hydroxykynurenamine
Description5-Hydroxykynurenamine, also known as mausamine, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. A hydroxykynurenamine where the hydroxy group is located at the 5-position. 5-Hydroxykynurenamine is a very strong basic compound (based on its pKa). 5-Hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. Within humans, 5-hydroxykynurenamine participates in a number of enzymatic reactions. In particular, 5-hydroxykynurenamine can be biosynthesized from 5-hydroxykynurenine; which is mediated by the enzyme aromatic-L-amino-acid decarboxylase. In addition, 5-hydroxykynurenamine can be converted into 4,6-dihydroxyquinoline; which is mediated by the enzyme kynurenine 3-monooxygenase. In humans, 5-hydroxykynurenamine is involved in tryptophan metabolism.
Structure
Data?1676999814
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004076 (5-Hydroxykynurenamine)


  Mrv0541 02231219522D          

 13 13  0  0  0  0            999 V2000
   14.1054   -6.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1054   -2.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0004076 (5-Hydroxykynurenamine)

HMDB0004076
     RDKit          3D
5-Hydroxykynurenamine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9450    1.2776   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.1238    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.4936    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.6030    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -1.7024    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.3261    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.8816   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.1191   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.3599   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.1790   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.0237    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.2859    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -2.5299    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.6152   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.8842   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.1702    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.7442   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3989    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.7133   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6597   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    3.0888   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.3728   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.7988    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.7530    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -3.2306    0.3972 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  1  0
  8 10  2  0
 10 11  1  0
 11 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
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0004076 (5-Hydroxykynurenamine)


  Mrv0541 02231219522D          

 13 13  0  0  0  0            999 V2000
   14.1054   -6.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1054   -2.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004076

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JANBBPTXDKFOQR-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.706091112749903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.1288034406485573

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.051389441500568

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.006293322763456

> <JCHEM_PKA_STRONGEST_BASIC>
9.33633714415987

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
51.201200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxykynurenamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004076 (5-Hydroxykynurenamine)

HMDB0004076
     RDKit          3D
5-Hydroxykynurenamine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9450    1.2776   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.1238    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.4936    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.6030    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -1.7024    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.3261    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.8816   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.1191   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.3599   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.1790   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.0237    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.2859    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -2.5299    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.6152   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.8842   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.1702    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.7442   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3989    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.7133   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6597   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    3.0888   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.3728   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.7988    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.7530    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -3.2306    0.3972 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  1  0
  8 10  2  0
 10 11  1  0
 11 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
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0004076 (5-Hydroxykynurenamine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      26.330 -11.661   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      22.329  -6.271   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      26.330  -3.961   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      20.995  -8.581   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.997  -4.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.997  -6.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.663  -7.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.997 -10.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.329  -9.351   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.663  -8.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.997  -9.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.663 -11.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.329 -10.891   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    7                                                            
CONECT    3    5                                                            
CONECT    4    9                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6   10                                                  
CONECT    8    1   11   12                                                  
CONECT    9    4   10   13                                                  
CONECT   10    7    9   11                                                  
CONECT   11    8   10                                                       
CONECT   12    8   13                                                       
CONECT   13    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0004076 (5-Hydroxykynurenamine)

COMPND    HMDB0004076
HETATM    1  N1  UNL     1       3.945   1.278  -0.061  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.133   0.124   0.324  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.700   0.494   0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.766  -0.603   0.436  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.156  -1.702   0.885  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.674  -0.326   0.229  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.101   0.882  -0.263  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.441   1.119  -0.448  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.862   2.360  -0.953  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.407   0.179  -0.156  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.940  -1.024   0.338  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.609  -1.286   0.532  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.121  -2.530   1.043  1.00  0.00           N  
HETATM   14  H1  UNL     1       3.535   1.615  -0.969  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.913   0.884  -0.262  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.290  -0.170   1.372  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.378  -0.744  -0.313  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.386   1.399   0.638  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.543   0.713  -0.999  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.362   1.660  -0.510  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.203   3.089  -1.186  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.467   0.373  -0.304  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.677  -1.799   0.583  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.226  -2.753   2.062  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.653  -3.231   0.397  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   10   10
CONECT    9   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   24   25
END
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SMILES for HMDB0004076 (5-Hydroxykynurenamine)

NCCC(=O)C1=C(N)C=CC(O)=C1
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INCHI for HMDB0004076 (5-Hydroxykynurenamine)

InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Amino-1-(2-amino-5-hydroxyphenyl)-1-propanoneChEBI
MausamineChEBI
MousamineChEBI
5-HydroxykynuramineHMDB
5-Hydroxykynuramine monohydrobromideHMDB
5-Hydroxykynuramine dihydrochlorideHMDB
5-Hydroxykynuramine dihydrobromideHMDB
Chemical FormulaC9H12N2O2
Average Molecular Weight180.2038
Monoisotopic Molecular Weight180.089877638
IUPAC Name3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one
Traditional Name5-hydroxykynurenamine
CAS Registry Number708-23-6
SMILES
NCCC(=O)C1=C(N)C=CC(O)=C1
InChI Identifier
InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
InChI KeyJANBBPTXDKFOQR-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
  • P-aminophenol
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • 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
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.354Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.59 g/LALOGPS
logP-0.47ALOGPS
logP-0.13ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.2 m³·mol⁻¹ChemAxon
Polarizability18.71 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]+140.51231661259
DarkChem[M-H]-139.21531661259
DeepCCS[M+H]+144.22830932474
DeepCCS[M-H]-140.49130932474
DeepCCS[M-2H]-177.90830932474
DeepCCS[M+Na]+153.44730932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.332859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-HydroxykynurenamineNCCC(=O)C1=C(N)C=CC(O)=C13301.1Standard polar33892256
5-HydroxykynurenamineNCCC(=O)C1=C(N)C=CC(O)=C12025.4Standard non polar33892256
5-HydroxykynurenamineNCCC(=O)C1=C(N)C=CC(O)=C12084.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxykynurenamine,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN)=C11981.2Semi standard non polar33892256
5-Hydroxykynurenamine,1TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N2092.8Semi standard non polar33892256
5-Hydroxykynurenamine,1TMS,isomer #3C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN2043.2Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN2074.9Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN2151.9Standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN2565.3Standard polar33892256
5-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N2078.1Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N2169.8Standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N2677.1Standard polar33892256
5-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C2201.0Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C2318.2Standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C2585.5Standard polar33892256
5-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C2259.0Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C2358.3Standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C2893.7Standard polar33892256
5-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C2110.4Semi standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C2241.6Standard non polar33892256
5-Hydroxykynurenamine,2TMS,isomer #5C[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C2708.6Standard polar33892256
5-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N[Si](C)(C)C2203.6Semi standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N[Si](C)(C)C2233.5Standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N[Si](C)(C)C2364.8Standard polar33892256
5-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN)=C12086.1Semi standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN)=C12249.3Standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN)=C12383.0Standard polar33892256
5-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12261.6Semi standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12352.4Standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12625.9Standard polar33892256
5-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2359.6Semi standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2509.0Standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #4C[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2473.8Standard polar33892256
5-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2209.5Semi standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2392.5Standard non polar33892256
5-Hydroxykynurenamine,3TMS,isomer #5C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2386.3Standard polar33892256
5-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2366.2Semi standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2369.5Standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2342.4Standard polar33892256
5-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2196.6Semi standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2314.9Standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2212.0Standard polar33892256
5-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2366.3Semi standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2553.7Standard non polar33892256
5-Hydroxykynurenamine,4TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2328.4Standard polar33892256
5-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12406.7Semi standard non polar33892256
5-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12437.8Standard non polar33892256
5-Hydroxykynurenamine,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12189.7Standard polar33892256
5-Hydroxykynurenamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN)=C12261.4Semi standard non polar33892256
5-Hydroxykynurenamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N2354.4Semi standard non polar33892256
5-Hydroxykynurenamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN2350.8Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN2596.3Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN2606.3Standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN2675.8Standard polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2592.7Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2602.0Standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2779.2Standard polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C(C)(C)C2733.4Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C(C)(C)C2748.0Standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N[Si](C)(C)C(C)(C)C2687.6Standard polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C(C)(C)C2717.9Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C(C)(C)C2747.5Standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N)[Si](C)(C)C(C)(C)C2879.5Standard polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2588.9Semi standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2619.6Standard non polar33892256
5-Hydroxykynurenamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1C(=O)CCN)[Si](C)(C)C(C)(C)C2725.4Standard polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N[Si](C)(C)C(C)(C)C2906.0Semi standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N[Si](C)(C)C(C)(C)C2853.0Standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N[Si](C)(C)C(C)(C)C2678.7Standard polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12800.7Semi standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12803.6Standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12634.0Standard polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12976.8Semi standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12935.7Standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12801.9Standard polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3076.3Semi standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3047.0Standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2721.8Standard polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.0Semi standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2947.8Standard non polar33892256
5-Hydroxykynurenamine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.1Standard polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3295.2Semi standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3092.8Standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.6Standard polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3094.2Semi standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3033.5Standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2648.2Standard polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3225.5Semi standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3217.1Standard non polar33892256
5-Hydroxykynurenamine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2688.7Standard polar33892256
5-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13486.8Semi standard non polar33892256
5-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13263.4Standard non polar33892256
5-Hydroxykynurenamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12685.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxykynurenamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-5900000000-f09282080286ae8e6aa52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxykynurenamine GC-MS (1 TMS) - 70eV, Positivesplash10-000i-3900000000-e0e99034c616fa690ed92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-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 - 5-Hydroxykynurenamine 10V, Positive-QTOFsplash10-03e9-0900000000-fdcafa493a3a3738f1892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 20V, Positive-QTOFsplash10-03dj-1900000000-cc40b42cbe0bab3e95722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 40V, Positive-QTOFsplash10-0aba-8900000000-b0f4a5f21f7abe4af4682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 10V, Negative-QTOFsplash10-004i-0900000000-c870ac2fb24b5478768e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 20V, Negative-QTOFsplash10-0fb9-0900000000-c0a66828c2d20d72fea22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 40V, Negative-QTOFsplash10-0a4i-4900000000-e62241e70455598c384a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 10V, Positive-QTOFsplash10-01q9-0900000000-2b86f21423bc0444ee362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 20V, Positive-QTOFsplash10-03dr-0900000000-0a9fb7f6ed0b1ae798192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 40V, Positive-QTOFsplash10-0a4i-6900000000-0b9c3a67126643a1f5202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 10V, Negative-QTOFsplash10-004i-0900000000-38cccaa8ebaeff68bb362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 20V, Negative-QTOFsplash10-0a4i-1900000000-cbe38c7a27b047e43dcf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxykynurenamine 40V, Negative-QTOFsplash10-0udl-9100000000-3c7df192acbf739fd1cc2021-09-24Wishart 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB023300
KNApSAcK IDNot Available
Chemspider ID144400
KEGG Compound IDC05638
BioCyc IDNot Available
BiGG ID46174
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound164719
PDB IDNot Available
ChEBI ID28715
Food Biomarker OntologyNot Available
VMH ID5HXKYNAM
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. MAKINO K, JOH Y, HASEGAWA F: The detection of mausamine in the brain of mouse. Biochem Biophys Res Commun. 1962 Jan 24;6:432-7. [PubMed:14468719 ]
  2. Makino K, Jo Y, Murakami Y, Murakami K, Hasegawa F: 5-hydroxykynuramine (mausamine). Med J Osaka Univ. 1968 Sep;19(1):27-30. [PubMed:4885724 ]
  3. Back W: [Synthesis of o-acylamino-beta-dimethylamino-propiophenones. 4. Synthesis of primary Mannich-bases]. Arch Pharm (Weinheim). 1972 Jun;305(6):448-55. [PubMed:5049691 ]
  4. Murakami Y, Makino K: Conversion of 5-hydroxykynurenine to 5-hydroxykynuramine and 4,6-dihydroxyquinoline in mouse liver homogenate. J Biochem. 1968 Jan;63(1):20-4. [PubMed:5655081 ]
  5. Joh Y: Synthesis of 5-hydroxykynuramine hydrochloride (mausamine). J Biochem. 1965 Sep;58(3):248-50. [PubMed:5861330 ]

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
5-Hydroxykynurenamine + Water + Oxygen → 4,6-Dihydroxyquinoline + Ammonia + Hydrogen peroxide + Waterdetails
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
5-Hydroxykynurenamine + Water + Oxygen → 4,6-Dihydroxyquinoline + Ammonia + Hydrogen peroxide + Waterdetails
Enzyme Details
3. Aromatic-L-amino-acid decarboxylase
General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the decarboxylation of L-3,4-dihydroxyphenylalanine (DOPA) to dopamine, L-5-hydroxytryptophan to serotonin and L-tryptophan to tryptamine.
Gene Name:
DDC
Uniprot ID:
P20711
Molecular weight:
53893.755
Reactions
5-Hydroxykynurenamine + Carbon dioxide → 5-Hydroxykynureninedetails