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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:42:41 UTC

Update Date

2021-09-26 22:52:22 UTC

HMDB ID

HMDB0244561

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one

Description

3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Based on a literature review a small amount of articles have been published on 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-(benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-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

HMDB0244561
     RDKit          3D
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.1402   -1.7106   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -1.3820    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3144   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.6655   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.3167   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0215   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.4251    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.1911    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4594    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    0.1370    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    0.1932    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -0.2193    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349   -0.6995   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030   -0.7604   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.3456   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.2909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.6149   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    2.5053   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    1.9373   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.0008   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.3725    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -2.7548   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5727   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.0077   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -1.0821    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.3035    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -1.6991   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0310   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.6333   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.5136    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.1970    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5757    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1694    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -1.0334   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -1.1358   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    2.9465   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    2.4791    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.1837   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.8679    0.8827 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  2  0
 16  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

  Mrv1652309102123422D          

 21 23  0  0  0  0            999 V2000
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244561

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)NC(=O)C(CCC2=NC3=CC=CC=C3O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)

> <INCHI_KEY>
MHUVLRNBDLFMHQ-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O2

> <MOLECULAR_WEIGHT>
282.343

> <EXACT_MASS>
282.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0081191909348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.537586454

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.892330465906083

> <JCHEM_PKA_STRONGEST_BASIC>
0.8171750907691718

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
82.49200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244561
     RDKit          3D
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.1402   -1.7106   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -1.3820    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3144   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.6655   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.3167   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0215   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.4251    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.1911    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4594    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    0.1370    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    0.1932    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -0.2193    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349   -0.6995   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030   -0.7604   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.3456   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.2909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.6149   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    2.5053   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    1.9373   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.0008   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.3725    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -2.7548   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5727   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.0077   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -1.0821    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.3035    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -1.6991   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0310   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.6333   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.5136    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.1970    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5757    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1694    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -1.0334   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -1.1358   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    2.9465   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    2.4791    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.1837   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.8679    0.8827 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  2  0
 16  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  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      -7.250  -5.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.630   0.031   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.250  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   12                                                       
CONECT   21    4                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0244561
HETATM    1  C1  UNL     1       5.140  -1.711  -0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.272  -1.382   0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.308  -0.314  -0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.979  -0.665  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.064   0.317  -0.593  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.394   0.022  -0.803  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.074   0.425   0.478  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.557   0.191   0.423  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.410   0.459   1.433  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.658   0.137   1.063  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.905   0.193   1.669  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.063  -0.219   1.029  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.935  -0.699  -0.260  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.703  -0.760  -0.872  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.560  -0.346  -0.221  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.275  -0.291  -0.557  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.507   1.615  -0.665  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.664   2.505  -0.917  1.00  0.00           O  
HETATM   19  N2  UNL     1       2.820   1.937  -0.470  1.00  0.00           N  
HETATM   20  C16 UNL     1       3.745   1.001  -0.198  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.160   1.372   0.007  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.965  -2.755  -1.307  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.219  -1.573  -0.709  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.901  -1.008  -1.813  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.907  -1.082   1.063  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.736  -2.303   0.528  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.692  -1.699  -0.251  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.536  -1.031  -1.073  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.794   0.633  -1.636  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.842   1.514   0.625  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.618  -0.197   1.284  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.951   0.576   2.678  1.00  0.00           H  
HETATM   33  H12 UNL     1      -8.042  -0.169   1.518  1.00  0.00           H  
HETATM   34  H13 UNL     1      -7.829  -1.033  -0.795  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.603  -1.136  -1.878  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.086   2.947  -0.539  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.212   2.479   0.142  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.749   1.184  -0.931  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.623   0.868   0.883  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   20   20
CONECT    4    5    5   27
CONECT    5    6   17
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16
CONECT   17   18   18   19
CONECT   19   20   36
CONECT   20   21
CONECT   21   37   38   39
END

HMDB0244561
     RDKit          3D
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.1402   -1.7106   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -1.3820    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3144   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.6655   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.3167   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0215   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.4251    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.1911    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4594    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    0.1370    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    0.1932    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -0.2193    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349   -0.6995   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030   -0.7604   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.3456   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.2909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.6149   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    2.5053   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    1.9373   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.0008   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.3725    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -2.7548   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5727   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.0077   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -1.0821    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.3035    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -1.6991   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0310   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.6333   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.5136    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.1970    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5757    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1694    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -1.0334   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -1.1358   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    2.9465   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    2.4791    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.1837   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.8679    0.8827 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  2  0
 16  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one	MeSH

Chemical Formula

C₁₇H₁₈N₂O₂

Average Molecular Weight

282.343

Monoisotopic Molecular Weight

282.136827828

IUPAC Name

3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1,2-dihydropyridin-2-one

Traditional Name

3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC1=C(C)NC(=O)C(CCC2=NC3=CC=CC=C3O2)=C1

InChI Identifier

InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)

InChI Key

MHUVLRNBDLFMHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Dihydropyridine
Methylpyridine
Pyridinone
Hydropyridine
Pyridine
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Lactam
Oxacycle
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.15	ALOGPS
logP	2.54	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.49 m³·mol⁻¹	ChemAxon
Polarizability	32.01 Å³	ChemAxon
Number of Rings	3	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]+	179.533	30932474
DeepCCS	[M-H]-	177.175	30932474
DeepCCS	[M-2H]-	210.062	30932474
DeepCCS	[M+Na]+	185.626	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	3524.8	Standard polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2514.5	Standard non polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2615.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2701.3	Semi standard non polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2687.9	Standard non polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	3270.7	Standard polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2899.9	Semi standard non polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	2902.5	Standard non polar	33892256
3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CCC2=NC3=CC=CC=C3O2)=C1	3319.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyi-1970000000-ea3a1ba98dbfcca8e25b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 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 - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 10V, Positive-QTOF	splash10-001i-0090000000-f4f60e8992bb329109d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 20V, Positive-QTOF	splash10-001i-0390000000-ade90a69f8c912de3eaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 40V, Positive-QTOF	splash10-008c-2920000000-46f35bfaeeaac1667568	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 10V, Negative-QTOF	splash10-001i-0090000000-5ae0ef198f79d8c6f76f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 20V, Negative-QTOF	splash10-001i-0390000000-0d15304ce2f2a439304c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one 40V, Negative-QTOF	splash10-00l6-3930000000-61eadf79f7b2e3eb4e3e	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

65290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72352

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 3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one (HMDB0244561)

MOL for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

3D MOL for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

3D SDF for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

3D-SDF for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

PDB for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

3D PDB for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

SMILES for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

INCHI for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

Structure for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

3D Structure for HMDB0244561 (3-(2-(Benzoxazol-2-yl)ethyl)-5-ethyl-6-methylpyridin-2(1H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra