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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:36:38 UTC

Update Date

2021-09-26 23:13:01 UTC

HMDB ID

HMDB0256971

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyridone 6

Description

Pyridone 6, also known as jak I inhibitor, belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review a significant number of articles have been published on Pyridone 6. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyridone 6 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyridone 6 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256971
     RDKit          3D
Pyridone 6
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1080    1.1407   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1218    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.2587   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4148    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.1441   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.1990   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.7974   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.3977    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.7608    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.4657    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.7167    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.3645    0.2997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.3208    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.6713    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.7005    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.4690    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.0029    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -2.8145    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.3974   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6557   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.3125   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.5543   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.9612   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.1749   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.9143   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    1.1757   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.9852    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -1.2204   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5928   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.3439    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.4303    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.3130    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    3.3211    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    4.5522    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.8095    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -3.4374    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -4.4662   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.1304   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.9650   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  5  1  0
 22  7  1  0
 14  8  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
M  END

IZA
  Mrv0541 02231217522D          

 23 26  0  0  0  0            999 V2000
    0.1421    2.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.9766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256971

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

> <INCHI_KEY>
VNDWQCSOSCCWIP-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3O

> <MOLECULAR_WEIGHT>
309.3375

> <EXACT_MASS>
309.127740354

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83392636241031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.665267761333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672910014766462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281138200192116

> <JCHEM_PKA_STRONGEST_BASIC>
3.911868003000023

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.15600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256971
     RDKit          3D
Pyridone 6
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1080    1.1407   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1218    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.2587   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4148    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.1441   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.1990   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.7974   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.3977    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.7608    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.4657    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.7167    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.3645    0.2997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.3208    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.6713    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.7005    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.4690    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.0029    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -2.8145    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.3974   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6557   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.3125   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.5543   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.9612   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.1749   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.9143   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    1.1757   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.9852    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -1.2204   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5928   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.3439    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.4303    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.3130    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    3.3211    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    4.5522    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.8095    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -3.4374    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -4.4662   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.1304   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.9650   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  5  1  0
 22  7  1  0
 14  8  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: IZA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.265   5.556   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.505   4.223   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.045   4.223   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.815   2.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.045   1.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.505   1.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.265   0.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.265   2.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.805   2.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.575   4.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.115   4.223   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0       4.885   5.556   0.000  0.00  0.00           F+0
HETATM   13  C   UNK     0       4.885   2.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.115   1.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.575   1.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.805   0.222   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.281  -1.243   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.035  -2.148   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.211  -1.243   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.035  -3.688   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.035  -5.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.505  -3.688   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.575  -3.688   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   16   19                                                  
CONECT    8    2    6    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14   16                                                  
CONECT   16    7   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19    7   18                                                       
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0256971
HETATM    1  C1  UNL     1       4.108   1.141  -0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.358   0.122   0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.887  -1.259  -0.192  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.553   0.415   1.628  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.873   0.144  -0.031  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.032   1.199  -0.000  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.237   0.797  -0.018  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.464   1.398   0.039  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.497   2.761   0.091  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.677   3.466   0.180  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.843   2.717   0.219  1.00  0.00           C  
HETATM   12  F1  UNL     1      -4.995   3.364   0.300  1.00  0.00           F  
HETATM   13  C11 UNL     1      -3.850   1.321   0.160  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.672   0.671   0.075  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.599  -0.701   0.031  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.742  -1.469   0.087  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.876  -1.003   0.152  1.00  0.00           O  
HETATM   18  N2  UNL     1      -3.597  -2.814   0.067  1.00  0.00           N  
HETATM   19  C15 UNL     1      -2.393  -3.397  -0.015  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.251  -2.656  -0.074  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.336  -1.313  -0.049  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.172  -0.554  -0.061  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.114  -0.961  -0.072  1.00  0.00           N  
HETATM   24  H1  UNL     1       4.032   2.175  -0.170  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.213   0.914  -0.522  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.961   1.176  -1.729  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.587  -1.985   0.605  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.983  -1.220  -0.293  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.455  -1.593  -1.146  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.594   0.344   1.877  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.142   1.430   1.723  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.896  -0.313   2.139  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.573   3.321   0.065  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.659   4.552   0.219  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.796   0.809   0.181  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.423  -3.437   0.108  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.323  -4.466  -0.029  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.269  -3.130  -0.133  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.459  -1.965  -0.103  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    5
CONECT    3   27   28   29
CONECT    4   30   31   32
CONECT    5    6    6   23
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   14
CONECT    9   10   10   33
CONECT   10   11   34
CONECT   11   12   13   13
CONECT   13   14   35
CONECT   14   15   15
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   21   38
CONECT   21   22   22
CONECT   22   23
CONECT   23   39
END

HMDB0256971
     RDKit          3D
Pyridone 6
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1080    1.1407   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1218    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.2587   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4148    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.1441   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.1990   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.7974   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.3977    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.7608    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.4657    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.7167    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.3645    0.2997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.3208    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.6713    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.7005    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.4690    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.0029    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -2.8145    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.3974   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6557   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.3125   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.5543   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.9612   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.1749   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.9143   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    1.1757   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.9852    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -1.2204   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5928   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.3439    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.4303    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.3130    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    3.3211    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    4.5522    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.8095    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -3.4374    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -4.4662   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.1304   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.9650   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  5  1  0
 22  7  1  0
 14  8  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JAK I inhibitor	ChEBI
2-Tert-butyl-9-fluoro-3,6-dihydro-7H-benz(H)imidazo(4,5-F)isoquinoline-7-one	HMDB

Chemical Formula

C₁₈H₁₆FN₃O

Average Molecular Weight

309.3375

Monoisotopic Molecular Weight

309.127740354

IUPAC Name

4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one

Traditional Name

4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1

InChI Identifier

InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

InChI Key

VNDWQCSOSCCWIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Naphthalene
Benzimidazole
Pyridinone
Aryl fluoride
Aryl halide
Benzenoid
Pyridine
Azole
Imidazole
Heteroaromatic compound
Lactam
Azacycle
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:87103 )
organic heterotetracyclic compound (CHEBI:87103 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	3.91	ALOGPS
logP	3.67	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.16 m³·mol⁻¹	ChemAxon
Polarizability	32.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	180.574	30932474
DeepCCS	[M-H]-	178.216	30932474
DeepCCS	[M-2H]-	211.452	30932474
DeepCCS	[M+Na]+	186.679	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	166.1	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	175.1	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.02 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7551 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1461.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	468.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	676.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	344.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1246.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	201.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyridone 6	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1	3344.4	Standard polar	33892256
Pyridone 6	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1	2727.7	Standard non polar	33892256
Pyridone 6	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1	3065.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyridone 6,1TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1	3061.0	Semi standard non polar	33892256
Pyridone 6,1TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1	2740.7	Standard non polar	33892256
Pyridone 6,1TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2[NH]1	3249.3	Standard polar	33892256
Pyridone 6,1TMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C	3016.0	Semi standard non polar	33892256
Pyridone 6,1TMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C	2684.6	Standard non polar	33892256
Pyridone 6,1TMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C	3128.1	Standard polar	33892256
Pyridone 6,2TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C	3044.3	Semi standard non polar	33892256
Pyridone 6,2TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C	2778.1	Standard non polar	33892256
Pyridone 6,2TMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C)C=CC3=C2N1[Si](C)(C)C	3046.2	Standard polar	33892256
Pyridone 6,1TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1	3320.2	Semi standard non polar	33892256
Pyridone 6,1TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1	2895.0	Standard non polar	33892256
Pyridone 6,1TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2[NH]1	3320.1	Standard polar	33892256
Pyridone 6,1TBDMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C	3194.6	Semi standard non polar	33892256
Pyridone 6,1TBDMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C	2871.8	Standard non polar	33892256
Pyridone 6,1TBDMS,isomer #2	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)[NH]C=CC3=C2N1[Si](C)(C)C(C)(C)C	3187.7	Standard polar	33892256
Pyridone 6,2TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C	3408.6	Semi standard non polar	33892256
Pyridone 6,2TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C	3132.6	Standard non polar	33892256
Pyridone 6,2TBDMS,isomer #1	CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)N([Si](C)(C)C(C)(C)C)C=CC3=C2N1[Si](C)(C)C(C)(C)C	3203.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridone 6 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-4091000000-a3c2d0a8d5e0278c4444	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridone 6 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 - Pyridone 6 10V, Positive-QTOF	splash10-03di-0019000000-1f6d4b58aa06353170b1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridone 6 20V, Positive-QTOF	splash10-03di-1039000000-dbc2b8f467d7a1755d95	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridone 6 40V, Positive-QTOF	splash10-0a4l-7090000000-86e8d0746540af7160da	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridone 6 10V, Negative-QTOF	splash10-0a4i-0009000000-6fda606acd65c0056120	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridone 6 20V, Negative-QTOF	splash10-0a4i-0019000000-7c95a288b4b7d6f5748b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridone 6 40V, Negative-QTOF	splash10-0006-6092000000-277adbcfa0ba27463f6a	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04716

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4591874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5494425

PDB ID

Not Available

ChEBI ID

87103

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pyridone 6 (HMDB0256971)

MOL for HMDB0256971 (Pyridone 6)

3D MOL for HMDB0256971 (Pyridone 6)

3D SDF for HMDB0256971 (Pyridone 6)

3D-SDF for HMDB0256971 (Pyridone 6)

PDB for HMDB0256971 (Pyridone 6)

3D PDB for HMDB0256971 (Pyridone 6)

SMILES for HMDB0256971 (Pyridone 6)

INCHI for HMDB0256971 (Pyridone 6)

Structure for HMDB0256971 (Pyridone 6)

3D Structure for HMDB0256971 (Pyridone 6)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra