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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:32:48 UTC

Update Date

2021-09-26 22:52:05 UTC

HMDB ID

HMDB0244384

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

Description

(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6r)-6-(2-hydroxy-2-methylpropyl)-3-[(1r)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 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

  Mrv1652309102123332D          

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M  END

HMDB0244384
     RDKit          3D
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)ph...
 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309102123332D          

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M  END
> <DATABASE_ID>
HMDB0244384

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1CCC(CC(C)(C)O)(OC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=O)N(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3

> <INCHI_KEY>
TXNPQZGSVXLGGP-UHFFFAOYSA-N

> <FORMULA>
C28H32N2O4

> <MOLECULAR_WEIGHT>
460.574

> <EXACT_MASS>
460.236207518

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.54940351083026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-2-methylpropyl)-3-{1-[4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)phenyl]ethyl}-6-phenyl-1,3-oxazinan-2-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.624046926666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.289327236695634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.67224826666933

> <JCHEM_POLAR_SURFACE_AREA>
70.08

> <JCHEM_REFRACTIVITY>
133.4588

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-2-methylpropyl)-3-{1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl}-6-phenyl-1,3-oxazinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244384
     RDKit          3D
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)ph...
 66 69  0  0  0  0  0  0  0  0999 V2000
    0.4348   -2.4924    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -2.0414    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -1.4810    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -2.3037    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.8951    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.6375    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2306   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -1.1091   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -0.6506   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    0.6276   -0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480    1.0643   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    1.4993   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583    2.7030   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    1.0979   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.1554   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.2391    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -1.2292    0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    0.0816    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.8734    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    0.3396    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.1000    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869    0.7867    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -0.6603    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    1.2419    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    1.5130    2.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.5492   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.3690   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206   -0.1961   -3.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    0.9118   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.8568   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.6604   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -1.0706    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -1.7403    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -2.7414   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.4818    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -1.7297    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -2.6476    2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.9991    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -3.3177    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688   -2.5601    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -2.1404   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -1.3926   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725    1.3425    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    1.9610   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292    0.2911   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    1.8349    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    1.1508   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.4507   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    0.6074    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.0149    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    0.6308   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.9310    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    2.1825    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    1.0384    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -0.9347    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -0.6947    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -1.3495    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    1.8670   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861    0.3626   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432    1.8689    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    2.0698    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.2469   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -0.9508   -3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    1.0099   -4.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    2.7242   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    2.3960   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 16  3  1  0
 33 17  1  0
 14  7  2  0
 31 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.247  -2.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.581  -3.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.581  -4.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.914  -5.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.914  -7.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.581  -8.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.247  -7.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.247  -5.727   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.581  -9.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.914 -10.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.914 -11.887   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.248 -12.657   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.581 -12.657   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.247 -11.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.247 -10.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.581 -14.197   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.914  -2.647   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.914  -1.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.248  -0.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.582  -1.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.582  -2.647   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.248  -3.417   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.248  -4.957   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.398   0.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.675   1.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.035   2.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.315   0.836   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.952   2.919   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.121  -1.053   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.844   0.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.383   0.361   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.199  -0.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.476  -2.305   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.937  -2.359   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16   13                                                            
CONECT   17    2   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   20   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0244384
HETATM    1  C1  UNL     1       0.435  -2.492   2.351  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.331  -2.041   0.861  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.628  -1.481   0.543  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.731  -2.304   0.809  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.020  -1.895   0.574  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.250  -0.638   0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.635  -0.231  -0.207  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.616  -1.109  -0.611  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.913  -0.651  -0.832  1.00  0.00           C  
HETATM   10  N1  UNL     1       8.271   0.628  -0.668  1.00  0.00           N  
HETATM   11  C10 UNL     1       9.648   1.064  -0.917  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.327   1.499  -0.274  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.658   2.703  -0.117  1.00  0.00           O  
HETATM   14  C12 UNL     1       6.009   1.098  -0.038  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.183   0.155  -0.197  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.890  -0.239   0.032  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.818  -1.229   0.793  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.040   0.082   1.347  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.742   0.873   0.227  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.185   0.340   0.156  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.944   1.100   1.181  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.387   0.787   1.338  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.641  -0.660   1.721  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.275   1.242   0.215  1.00  0.00           C  
HETATM   25  O2  UNL     1      -5.815   1.513   2.484  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.650   0.549  -1.241  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.477  -0.369  -1.871  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.921  -0.196  -3.150  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.559   0.912  -3.873  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.727   1.857  -3.272  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.291   1.660  -1.975  1.00  0.00           C  
HETATM   32  O3  UNL     1      -3.164  -1.071   0.341  1.00  0.00           O  
HETATM   33  C28 UNL     1      -1.975  -1.740   0.089  1.00  0.00           C  
HETATM   34  O4  UNL     1      -1.874  -2.741  -0.700  1.00  0.00           O  
HETATM   35  H1  UNL     1       0.929  -3.482   2.395  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.950  -1.730   2.953  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.593  -2.648   2.768  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.168  -2.999   0.299  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.581  -3.318   1.221  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.869  -2.560   0.792  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.327  -2.140  -0.743  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.663  -1.393  -1.155  1.00  0.00           H  
HETATM   43  H9  UNL     1      10.173   1.343   0.002  1.00  0.00           H  
HETATM   44  H10 UNL     1       9.623   1.961  -1.578  1.00  0.00           H  
HETATM   45  H11 UNL     1      10.229   0.291  -1.440  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.261   1.835   0.289  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.356   1.151  -0.597  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.061   0.451  -0.203  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.190   0.607   1.745  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.781  -0.015   2.198  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.203   0.631  -0.701  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.686   1.931   0.459  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.871   2.183   0.893  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.461   1.038   2.165  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.926  -0.935   2.513  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.656  -0.695   2.214  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.675  -1.350   0.882  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.786   1.867  -0.541  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.786   0.363  -0.274  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.143   1.869   0.576  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.111   2.070   2.863  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.775  -1.247  -1.325  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.585  -0.951  -3.612  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.931   1.010  -4.889  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.441   2.724  -3.839  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.649   2.396  -1.508  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   17   38
CONECT    3    4    4   16
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   15
CONECT    7    8   14   14
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   12
CONECT   11   43   44   45
CONECT   12   13   13   14
CONECT   14   46
CONECT   15   16   16   47
CONECT   16   48
CONECT   17   18   33
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   26   32
CONECT   21   22   53   54
CONECT   22   23   24   25
CONECT   23   55   56   57
CONECT   24   58   59   60
CONECT   25   61
CONECT   26   27   27   31
CONECT   27   28   62
CONECT   28   29   29   63
CONECT   29   30   64
CONECT   30   31   31   65
CONECT   31   66
CONECT   32   33
CONECT   33   34   34
END

HMDB0244384
     RDKit          3D
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)ph...
 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂N₂O₄

Average Molecular Weight

460.574

Monoisotopic Molecular Weight

460.236207518

IUPAC Name

6-(2-hydroxy-2-methylpropyl)-3-{1-[4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)phenyl]ethyl}-6-phenyl-1,3-oxazinan-2-one

Traditional Name

6-(2-hydroxy-2-methylpropyl)-3-{1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl}-6-phenyl-1,3-oxazinan-2-one

CAS Registry Number

Not Available

SMILES

CC(N1CCC(CC(C)(C)O)(OC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=O)N(C)C=C1

InChI Identifier

InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3

InChI Key

TXNPQZGSVXLGGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

4-phenylpyridine
Pyridinone
Dihydropyridine
Benzenoid
Oxazinane
Hydropyridine
Monocyclic benzene moiety
1,3-oxazinane
Heteroaromatic compound
Carbamic acid ester
Tertiary alcohol
Carbonic acid derivative
Lactam
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.76	ALOGPS
logP	3.62	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	51.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.462	30932474
DeepCCS	[M-H]-	204.067	30932474
DeepCCS	[M-2H]-	236.949	30932474
DeepCCS	[M+Na]+	212.375	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one	CC(N1CCC(CC(C)(C)O)(OC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=O)N(C)C=C1	4879.3	Standard polar	33892256
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one	CC(N1CCC(CC(C)(C)O)(OC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=O)N(C)C=C1	3449.5	Standard non polar	33892256
(6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one	CC(N1CCC(CC(C)(C)O)(OC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=O)N(C)C=C1	4096.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7934200000-e7aa4bfc34460d8b0926	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 10V, Positive-QTOF	splash10-03di-0000900000-946a582aa88a1393f841	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 20V, Positive-QTOF	splash10-0006-0121900000-8ef76ceadba7cef3b03c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 40V, Positive-QTOF	splash10-08iu-0952100000-38828e52d43f321b8374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 10V, Negative-QTOF	splash10-0a4i-0000900000-02efee0d54071f45aac6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 20V, Negative-QTOF	splash10-0a4i-1101900000-bdcb78f0dd713f334100	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one 40V, Negative-QTOF	splash10-08ir-2962100000-faee501de5ff8a640921	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64880087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75032458

PDB ID

Not Available

ChEBI ID

Not Available

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 (6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (HMDB0244384)

MOL for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

3D MOL for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

3D SDF for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

3D-SDF for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

PDB for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

3D PDB for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

SMILES for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

INCHI for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

Structure for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

3D Structure for HMDB0244384 ((6R)-6-(2-Hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra