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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:47 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031952

Secondary Accession Numbers

HMDB31952

Metabolite Identification

Common Name

1-(5-Methyl-3-pyridinyl)-1-decanone

Description

1-(5-Methyl-3-pyridinyl)-1-decanone, also known as 3-decanoyl-5-methylpyridine, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(5-Methyl-3-pyridinyl)-1-decanone.

Structure

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

HMDB0031952
     RDKit          3D
1-(5-Methyl-3-pyridinyl)-1-decanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.2164    0.5822   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.7772   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.6222    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.9747    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.7813   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.1198    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.0459   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    0.6958   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.1292    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.6057    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.5032    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.3080    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.6679   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.9064   -1.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.2120   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    0.7780   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934    1.5240    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.0327    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    0.7574   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.7140    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    1.3388   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -1.3417   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -0.7058   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -1.7803    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.5963   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.0137    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.6596    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.0575   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.7594   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.8470    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.7895    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.9318   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.6605   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.9244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6685   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.1748    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.1973    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -1.2238   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -0.4285   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2177    2.5974    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776    1.4180   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033    1.0410    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    1.8081    1.1995 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
M  END


  Mrv0541 05061306152D          

 18 18  0  0  0  0            999 V2000
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031952

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)C1=CN=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO/c1-3-4-5-6-7-8-9-10-16(18)15-11-14(2)12-17-13-15/h11-13H,3-10H2,1-2H3

> <INCHI_KEY>
DDGAOBFOWITDPC-UHFFFAOYSA-N

> <FORMULA>
C16H25NO

> <MOLECULAR_WEIGHT>
247.3758

> <EXACT_MASS>
247.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.870203368281786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-methylpyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.639158799

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.637747956838965

> <JCHEM_PKA_STRONGEST_BASIC>
4.29708722656243

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
76.17899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methylpyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031952
     RDKit          3D
1-(5-Methyl-3-pyridinyl)-1-decanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.2164    0.5822   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.7772   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.6222    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.9747    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.7813   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.1198    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.0459   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    0.6958   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.1292    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.6057    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.5032    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.3080    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.6679   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.9064   -1.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.2120   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    0.7780   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934    1.5240    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.0327    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    0.7574   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.7140    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    1.3388   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -1.3417   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -0.7058   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -1.7803    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.5963   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.0137    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.6596    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.0575   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.7594   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.8470    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.7895    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.9318   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.6605   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.9244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6685   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.1748    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.1973    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -1.2238   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -0.4285   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2177    2.5974    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776    1.4180   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033    1.0410    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    1.8081    1.1995 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668  14.630   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16                                                       
CONECT   11   14   15                                                       
CONECT   12   14   17                                                       
CONECT   13   15   17                                                       
CONECT   14    2   11   12                                                  
CONECT   15   11   13   16                                                  
CONECT   16   10   15   18                                                  
CONECT   17   12   13                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031952
HETATM    1  C1  UNL     1       6.216   0.582  -0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.833  -0.777  -0.851  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.158  -1.622   0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.888  -0.975   0.710  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.897  -0.781  -0.437  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.622  -0.120   0.124  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.690   0.046  -1.032  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.574   0.696  -0.615  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.291  -0.129   0.429  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.540   0.606   0.747  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.497   1.503   1.613  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.792   0.308   0.083  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.896  -0.668  -0.890  1.00  0.00           C  
HETATM   14  N1  UNL     1      -5.073  -0.906  -1.471  1.00  0.00           N  
HETATM   15  C13 UNL     1      -6.172  -0.212  -1.128  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.145   0.778  -0.165  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.393   1.524   0.183  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.937   1.033   0.441  1.00  0.00           C  
HETATM   19  H1  UNL     1       7.308   0.757  -0.535  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.014   0.714   0.719  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.621   1.339  -0.916  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.739  -1.342  -1.174  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.185  -0.706  -1.758  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.891  -1.780   1.017  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.929  -2.596  -0.246  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.091  -0.014   1.203  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.435  -1.660   1.453  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.306  -0.058  -1.169  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.688  -1.759  -0.871  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.949   0.847   0.552  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.163  -0.790   0.880  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.421  -0.932  -1.504  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.128   0.661  -1.854  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.225   0.924  -1.484  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.293   1.668  -0.115  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.462  -1.175   0.117  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.656  -0.197   1.354  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.008  -1.224  -1.164  1.00  0.00           H  
HETATM   39  H21 UNL     1      -7.115  -0.428  -1.618  1.00  0.00           H  
HETATM   40  H22 UNL     1      -7.218   2.597   0.334  1.00  0.00           H  
HETATM   41  H23 UNL     1      -8.078   1.418  -0.670  1.00  0.00           H  
HETATM   42  H24 UNL     1      -7.903   1.041   1.060  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.904   1.808   1.199  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   38
CONECT   14   15   15
CONECT   15   16   39
CONECT   16   17   18   18
CONECT   17   40   41   42
CONECT   18   43
END

HMDB0031952
     RDKit          3D
1-(5-Methyl-3-pyridinyl)-1-decanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.2164    0.5822   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.7772   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.6222    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.9747    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.7813   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.1198    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.0459   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    0.6958   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.1292    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.6057    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.5032    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.3080    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.6679   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.9064   -1.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.2120   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    0.7780   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934    1.5240    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.0327    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    0.7574   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.7140    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    1.3388   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -1.3417   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -0.7058   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -1.7803    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.5963   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.0137    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.6596    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.0575   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.7594   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.8470    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.7895    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.9318   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.6605   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.9244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6685   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.1748    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.1973    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -1.2238   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -0.4285   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2177    2.5974    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776    1.4180   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033    1.0410    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    1.8081    1.1995 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Decanoyl-5-methylpyridine	HMDB

Chemical Formula

C₁₆H₂₅NO

Average Molecular Weight

247.3758

Monoisotopic Molecular Weight

247.193614427

IUPAC Name

1-(5-methylpyridin-3-yl)decan-1-one

Traditional Name

1-(5-methylpyridin-3-yl)decan-1-one

CAS Registry Number

194345-50-1

SMILES

CCCCCCCCCC(=O)C1=CN=CC(C)=C1

InChI Identifier

InChI=1S/C16H25NO/c1-3-4-5-6-7-8-9-10-16(18)15-11-14(2)12-17-13-15/h11-13H,3-10H2,1-2H3

InChI Key

DDGAOBFOWITDPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Methylpyridine
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031952)
Cell membrane (HMDB: HMDB0031952)

Source

Endogenous

Endogenous (HMDB: HMDB0031952)

Exogenous

Food

Food (HMDB: HMDB0031952)

Exogenous (HMDB: HMDB0031952)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 °C	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
Water Solubility	0.0054 g/L	ALOGPS
logP	4.63	ALOGPS
logP	4.64	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.18 m³·mol⁻¹	ChemAxon
Polarizability	30.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.605	31661259
DarkChem	[M-H]-	164.415	31661259
DeepCCS	[M+H]+	169.115	30932474
DeepCCS	[M-H]-	166.757	30932474
DeepCCS	[M-2H]-	200.42	30932474
DeepCCS	[M+Na]+	176.586	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.8	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.7	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	171.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Methyl-3-pyridinyl)-1-decanone	CCCCCCCCCC(=O)C1=CN=CC(C)=C1	2536.2	Standard polar	33892256
1-(5-Methyl-3-pyridinyl)-1-decanone	CCCCCCCCCC(=O)C1=CN=CC(C)=C1	1988.8	Standard non polar	33892256
1-(5-Methyl-3-pyridinyl)-1-decanone	CCCCCCCCCC(=O)C1=CN=CC(C)=C1	2037.9	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 - 1-(5-Methyl-3-pyridinyl)-1-decanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8900000000-2cb0f07965881b82ed9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 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 - 1-(5-Methyl-3-pyridinyl)-1-decanone 10V, Negative-QTOF	splash10-0002-0090000000-d363408cceb217bd3939	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 20V, Negative-QTOF	splash10-0002-2390000000-0b76f67e92eae066d4a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 40V, Negative-QTOF	splash10-0006-9320000000-5ff3fc572bf3f256b286	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 10V, Negative-QTOF	splash10-0002-0090000000-e81128a64c41f5580ad3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 20V, Negative-QTOF	splash10-0002-2190000000-eaba4f74c81c03c23ef5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 40V, Negative-QTOF	splash10-0006-9210000000-d0caa0226358e575e978	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 10V, Positive-QTOF	splash10-0002-0190000000-bc54d68a0949670184c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 20V, Positive-QTOF	splash10-06r2-8970000000-dc8339bcc526290b0dcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 40V, Positive-QTOF	splash10-0006-9100000000-dfbe7da8b55f3794f35b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 10V, Positive-QTOF	splash10-0002-0090000000-ca4b6519655009e96cdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 20V, Positive-QTOF	splash10-001v-9620000000-bcf90583dff836ce67fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Methyl-3-pyridinyl)-1-decanone 40V, Positive-QTOF	splash10-0006-9100000000-8e7ef2903c360e871a94	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008643

KNApSAcK ID

C00055089

Chemspider ID

28590912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71347088

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(5-Methyl-3-pyridinyl)-1-decanone (HMDB0031952)

MOL for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

3D MOL for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

3D SDF for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

3D-SDF for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

PDB for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

3D PDB for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

SMILES for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

INCHI for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

Structure for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

3D Structure for HMDB0031952 (1-(5-Methyl-3-pyridinyl)-1-decanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra