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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:38 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035517

Secondary Accession Numbers

HMDB35517

Metabolite Identification

Common Name

1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]

Description

1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] has been detected, but not quantified in, herbs and spices. This could make 1,1'-(1,4-dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone].

Structure

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


  Mrv0541 05061308312D          

 37 37  0  0  0  0            999 V2000
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    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
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  2  0  0  0  0
 31 30  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 26  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END

HMDB0035517
     RDKit          3D
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
 98 98  0  0  0  0  0  0  0  0999 V2000
    8.5209   -2.1469   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -3.5530   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -3.9551   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9253   -1.8467   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6028   -0.2851   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.2926   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.8148   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.2636   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4844    0.0049   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.6551   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.1738    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    1.8049    1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.9872   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -0.1876    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3523    7.8261    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308312D          

 37 37  0  0  0  0            999 V2000
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    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
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 30 25  1  0  0  0  0
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 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035517

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3

> <INCHI_KEY>
WBCPDCHBBWAFSO-UHFFFAOYSA-N

> <FORMULA>
C34H61NO2

> <MOLECULAR_WEIGHT>
515.8536

> <EXACT_MASS>
515.470230201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.77811356570106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
11.679405956999997

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6515986207168343

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
161.14660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035517
     RDKit          3D
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
 98 98  0  0  0  0  0  0  0  0999 V2000
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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      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      22.673   8.470   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      25.340  13.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   30                                                       
CONECT   26   23   33                                                       
CONECT   27   24   34                                                       
CONECT   28   31   35                                                       
CONECT   29   32   35                                                       
CONECT   30   25   31   32                                                  
CONECT   31   28   30   33                                                  
CONECT   32   29   30   34                                                  
CONECT   33   26   31   36                                                  
CONECT   34   27   32   37                                                  
CONECT   35   28   29                                                       
CONECT   36   33                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0035517
HETATM    1  C1  UNL     1       8.521  -2.147  -0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.235  -3.553  -0.867  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.856  -3.955  -1.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.176  -3.304  -2.339  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.925  -1.847  -2.274  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.024  -1.444  -1.124  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.662  -2.099  -1.242  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.911  -1.733  -2.484  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.603  -0.285  -2.647  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.776   0.293  -1.555  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.395   0.815  -0.616  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.298   0.264  -1.559  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.231  -0.389  -2.626  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.609  -0.537  -2.805  1.00  0.00           N  
HETATM   15  C13 UNL     1      -2.484   0.005  -1.840  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.022   0.655  -0.764  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.048   1.174   0.170  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.726   1.805   1.199  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.498   0.987  -0.051  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.068  -0.188   0.736  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.415  -1.484   0.434  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.025  -2.592   1.249  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.469  -2.821   0.972  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.981  -3.956   1.820  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.228  -5.224   1.533  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.345  -5.631   0.078  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.558  -6.919  -0.127  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.590   0.875  -0.603  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.182   1.247   0.752  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.718   2.372   1.048  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.166   3.723   0.589  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.219   4.787   0.965  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.706   6.152   0.544  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.544   6.577   1.222  1.00  0.00           C  
HETATM   35  C32 UNL     1      -0.523   6.762   2.684  1.00  0.00           C  
HETATM   36  C33 UNL     1       0.352   7.826   3.240  1.00  0.00           C  
HETATM   37  C34 UNL     1       1.805   7.743   2.982  1.00  0.00           C  
HETATM   38  H1  UNL     1       8.997  -1.667  -1.420  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.384  -2.088   0.240  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.737  -1.559  -0.052  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.540  -4.184   0.034  1.00  0.00           H  
HETATM   42  H5  UNL     1       8.928  -3.933  -1.673  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.926  -5.065  -1.494  1.00  0.00           H  
HETATM   44  H7  UNL     1       6.236  -4.003  -0.272  1.00  0.00           H  
HETATM   45  H8  UNL     1       6.839  -3.471  -3.244  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.259  -3.895  -2.590  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.410  -1.554  -3.220  1.00  0.00           H  
HETATM   48  H11 UNL     1       6.836  -1.270  -2.229  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.422  -1.746  -0.156  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.914  -0.355  -1.151  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.739  -3.199  -1.174  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.080  -1.773  -0.359  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.433  -2.069  -3.411  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.964  -2.309  -2.456  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.192  -0.095  -3.647  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.616   0.245  -2.617  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.448  -0.805  -3.364  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.026  -1.042  -3.638  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.565  -0.096  -1.953  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.761   1.004  -1.082  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.058   1.884   0.420  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.036   0.021   1.838  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.168  -0.289   0.493  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.315  -1.471   0.527  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.624  -1.720  -0.651  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.409  -3.511   1.067  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.917  -2.396   2.349  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.672  -3.055  -0.105  1.00  0.00           H  
HETATM   69  H32 UNL     1      -7.035  -1.890   1.234  1.00  0.00           H  
HETATM   70  H33 UNL     1      -8.058  -4.096   1.516  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.939  -3.651   2.871  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.685  -6.036   2.169  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.177  -5.197   1.825  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.393  -5.757  -0.236  1.00  0.00           H  
HETATM   75  H38 UNL     1      -5.874  -4.878  -0.582  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.936  -7.447  -1.023  1.00  0.00           H  
HETATM   77  H40 UNL     1      -4.498  -6.638  -0.256  1.00  0.00           H  
HETATM   78  H41 UNL     1      -5.635  -7.536   0.778  1.00  0.00           H  
HETATM   79  H42 UNL     1      -0.597   2.015  -1.169  1.00  0.00           H  
HETATM   80  H43 UNL     1       0.526   0.313   1.078  1.00  0.00           H  
HETATM   81  H44 UNL     1      -0.915   1.137   1.553  1.00  0.00           H  
HETATM   82  H45 UNL     1       0.690   2.522   2.217  1.00  0.00           H  
HETATM   83  H46 UNL     1       1.758   2.375   0.856  1.00  0.00           H  
HETATM   84  H47 UNL     1       0.077   3.707  -0.510  1.00  0.00           H  
HETATM   85  H48 UNL     1      -0.751   3.980   1.135  1.00  0.00           H  
HETATM   86  H49 UNL     1       2.139   4.594   0.381  1.00  0.00           H  
HETATM   87  H50 UNL     1       1.461   4.696   2.026  1.00  0.00           H  
HETATM   88  H51 UNL     1       0.411   5.997  -0.548  1.00  0.00           H  
HETATM   89  H52 UNL     1       1.495   6.923   0.478  1.00  0.00           H  
HETATM   90  H53 UNL     1      -0.826   7.568   0.745  1.00  0.00           H  
HETATM   91  H54 UNL     1      -1.379   5.904   0.933  1.00  0.00           H  
HETATM   92  H55 UNL     1      -0.314   5.834   3.265  1.00  0.00           H  
HETATM   93  H56 UNL     1      -1.576   7.033   2.998  1.00  0.00           H  
HETATM   94  H57 UNL     1       0.221   7.772   4.367  1.00  0.00           H  
HETATM   95  H58 UNL     1      -0.004   8.853   2.990  1.00  0.00           H  
HETATM   96  H59 UNL     1       2.246   6.754   2.878  1.00  0.00           H  
HETATM   97  H60 UNL     1       2.069   8.463   2.158  1.00  0.00           H  
HETATM   98  H61 UNL     1       2.346   8.199   3.877  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   11   12
CONECT   12   13   13   28
CONECT   13   14   57
CONECT   14   15   58
CONECT   15   16   16   59
CONECT   16   17   28
CONECT   17   18   18   19
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   76   77   78
CONECT   28   29   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   84   85
CONECT   32   33   86   87
CONECT   33   34   88   89
CONECT   34   35   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   96   97   98
END

HMDB0035517
     RDKit          3D
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
 98 98  0  0  0  0  0  0  0  0999 V2000
    8.5209   -2.1469   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -3.5530   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -3.9551   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -3.3040   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.8467   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -1.4444   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -2.0986   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.7327   -2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.2851   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.2926   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.8148   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.2636   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.3885   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.5374   -2.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.0049   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.6551   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.1738    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    1.8049    1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.9872   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -0.1876    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -1.4840    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253   -2.5921    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.8207    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807   -3.9563    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277   -5.2244    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -5.6315    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -6.9191   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    0.8748   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.2468    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.3716    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    3.7227    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    4.7867    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    6.1523    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    6.5771    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    6.7617    2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    7.8261    3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    7.7427    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -1.6671   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3836   -2.0877    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -1.5593   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -4.1840    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9276   -3.9334   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -5.0649   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -4.0027   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -3.4711   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -3.8949   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.5537   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.2697   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -1.7463   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.3550   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -3.1988   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -1.7731   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.0693   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.3085   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -0.0946   -3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.2448   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.8051   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -1.0419   -3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.0959   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.0035   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    1.8836    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.0214    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681   -0.2889    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.4713    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.7196   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -3.5108    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.3956    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -3.0545   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0351   -1.8904    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -4.0957    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390   -3.6514    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852   -6.0363    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -5.1965    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926   -5.7575   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -4.8776   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357   -7.4470   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -6.6384   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -7.5361    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    2.0151   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    0.3134    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    1.1373    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.5223    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    2.3747    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    3.7073   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    3.9802    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    4.5936    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    4.6962    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    5.9972   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    6.9229    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    7.5681    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    5.9041    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    5.8339    3.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    7.0329    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    7.7722    4.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    8.8531    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    6.7537    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    8.4627    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    8.1993    3.8773 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
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 37 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-(1,4-dihydro-4-Nonyl-3,5-pyridinediyl)bis[1-decanone], 9ci	HMDB

Chemical Formula

C₃₄H₆₁NO₂

Average Molecular Weight

515.8536

Monoisotopic Molecular Weight

515.470230201

IUPAC Name

1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one

Traditional Name

1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one

CAS Registry Number

158528-00-8

SMILES

CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3

InChI Key

WBCPDCHBBWAFSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridines

Alternative Parents

Substituents

Dihydropyridine
Vinylogous amide
Ketone
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Allylamine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035517)

Cellular substructure

Membrane (HMDB: HMDB0035517)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035517)

Source

Exogenous

Food

Food (HMDB: HMDB0035517)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035517)

Not Available

Nutrient (HMDB: HMDB0035517)

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
Water Solubility	4.4e-05 g/L	ALOGPS
logP	9.33	ALOGPS
logP	11.68	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	161.15 m³·mol⁻¹	ChemAxon
Polarizability	68.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	226.922	31661259
DarkChem	[M-H]-	226.279	31661259
DeepCCS	[M+H]+	242.686	30932474
DeepCCS	[M-H]-	239.761	30932474
DeepCCS	[M-2H]-	274.675	30932474
DeepCCS	[M+Na]+	250.028	30932474
AllCCS	[M+H]+	244.2	32859911
AllCCS	[M+H-H2O]+	242.9	32859911
AllCCS	[M+NH4]+	245.4	32859911
AllCCS	[M+Na]+	245.8	32859911
AllCCS	[M-H]-	229.2	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	236.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]	CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC	5182.7	Standard polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]	CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC	3792.1	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]	CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC	4017.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CNC=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	4003.5	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CNC=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3765.6	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TMS,isomer #2	CCCCCCCCCC(=O)C1=CN([Si](C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3906.6	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TMS,isomer #2	CCCCCCCCCC(=O)C1=CN([Si](C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3754.5	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CNC=C(C(=CCCCCCCCC)O[Si](C)(C)C)C1CCCCCCCCC	4097.1	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CNC=C(C(=CCCCCCCCC)O[Si](C)(C)C)C1CCCCCCCCC	3559.1	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TMS,isomer #2	CCCCCCCCC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3998.3	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TMS,isomer #2	CCCCCCCCC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3568.7	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],3TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C=C(C(=CCCCCCCCC)O[Si](C)(C)C)C1CCCCCCCCC	4098.2	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],3TMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C=C(C(=CCCCCCCCC)O[Si](C)(C)C)C1CCCCCCCCC	3206.9	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CNC=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	4274.9	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CNC=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3908.4	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TBDMS,isomer #2	CCCCCCCCCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	4194.3	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],1TBDMS,isomer #2	CCCCCCCCCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3895.6	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CNC=C(C(=CCCCCCCCC)O[Si](C)(C)C(C)(C)C)C1CCCCCCCCC	4544.7	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CNC=C(C(=CCCCCCCCC)O[Si](C)(C)C(C)(C)C)C1CCCCCCCCC	3791.3	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TBDMS,isomer #2	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	4500.7	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],2TBDMS,isomer #2	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=O)CCCCCCCCC)C1CCCCCCCCC	3769.2	Standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],3TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=CCCCCCCCC)O[Si](C)(C)C(C)(C)C)C1CCCCCCCCC	4771.9	Semi standard non polar	33892256
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone],3TBDMS,isomer #1	CCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C=C(C(=CCCCCCCCC)O[Si](C)(C)C(C)(C)C)C1CCCCCCCCC	3550.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-7206900000-6012fa016e2efd654fd3	2017-09-01	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 - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 10V, Positive-QTOF	splash10-014i-0002490000-2b1451cda4e25bcfdb74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 20V, Positive-QTOF	splash10-02ti-2317910000-a7ae24a256676ecd3f31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 40V, Positive-QTOF	splash10-00kf-3904500000-ec1e00115fa5ba7d99e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 10V, Negative-QTOF	splash10-03di-0001190000-36c6f1526408b5a7be33	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 20V, Negative-QTOF	splash10-03di-0107490000-56b227db719c1b7aa678	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 40V, Negative-QTOF	splash10-000j-0297500000-ccf163db4ab209778fe3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 10V, Positive-QTOF	splash10-014i-0000090000-222ab77b98c97f178ed9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 20V, Positive-QTOF	splash10-014i-9403660000-0273252cb5ed498a6817	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 40V, Positive-QTOF	splash10-0537-9011000000-620a4c27d0ca39c16af9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 10V, Negative-QTOF	splash10-03di-0000090000-e47f0a65e845de9fcd34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 20V, Negative-QTOF	splash10-03di-0101090000-9e0978c5d6a6973f3f41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 40V, Negative-QTOF	splash10-0fki-0302900000-f3cbf9cb5fb9bebf1ec9	2021-09-22	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

FDB014209

KNApSAcK ID

C00055139

Chemspider ID

30777092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129711227

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 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] (HMDB0035517)

MOL for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

3D MOL for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

3D SDF for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

3D-SDF for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

PDB for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

3D PDB for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

SMILES for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

INCHI for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

Structure for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

3D Structure for HMDB0035517 (1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra