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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:05 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033530

Secondary Accession Numbers

HMDB33530

Metabolite Identification

Common Name

(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide

Description

(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide has been detected, but not quantified in, herbs and spices. This could make (2E,4E,6Z)-2,4,6-decatrienoic acid dehydropiperidide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide.

Structure

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

HMDB0033530
     RDKit          3D
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.5203   -1.0619   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.6027   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.5354   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    0.9962    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.9381    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.3845    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.3353    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    0.8316    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.7926    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    0.2862   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.1196   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2369   -0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.6830    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    0.3194    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416   -0.5560    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.2535   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -0.2898   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -0.2072   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -1.6450   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -1.7143   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.3969    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -0.2348    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.3682   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.2082   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.3796    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.5370   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.7718    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.6864    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    0.4638   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.1594    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    1.3297    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196    0.6908    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.0593   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.3580    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.9848   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998   -1.7393   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.8703   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.5290   -1.9598 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
M  END


  Mrv0541 05061307102D          

 17 17  0  0  0  0            999 V2000
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  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
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033530

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4+,7-6-,12-9+

> <INCHI_KEY>
MYQLSFPPFMXWEZ-YXMVYKBFSA-N

> <FORMULA>
C15H21NO

> <MOLECULAR_WEIGHT>
231.3333

> <EXACT_MASS>
231.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.681382725073632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z,6E)-1-(1,2,3,4-tetrahydropyridin-1-yl)deca-2,4,6-trien-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.365905658333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7184042155493664

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
76.6548

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033530
     RDKit          3D
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.5203   -1.0619   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.6027   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.5354   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    0.9962    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.9381    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.3845    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.3353    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    0.8316    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.7926    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    0.2862   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.1196   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2369   -0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.6830    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    0.3194    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416   -0.5560    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.2535   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -0.2898   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -0.2072   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -1.6450   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -1.7143   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.3969    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -0.2348    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.3682   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.2082   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.3796    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.5370   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.7718    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.6864    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    0.4638   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.1594    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    1.3297    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196    0.6908    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.0593   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.3580    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.9848   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998   -1.7393   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.8703   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.5290   -1.9598 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  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       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8   10   11                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   16                                                       
CONECT   15   12   16   17                                                  
CONECT   16   13   14   15                                                  
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0033530
HETATM    1  C1  UNL     1       6.520  -1.062  -1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.790  -0.603  -0.232  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.865   0.535  -0.654  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.151   0.996   0.534  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.815   0.938   0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.076   1.385   1.727  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.780   1.335   1.778  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.029   0.832   0.686  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.367   0.793   0.767  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.155   0.286  -0.334  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.559  -0.120  -1.374  1.00  0.00           O  
HETATM   12  N1  UNL     1      -3.562   0.237  -0.270  1.00  0.00           N  
HETATM   13  C11 UNL     1      -4.272   0.683   0.869  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.540   0.319   1.087  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.242  -0.556   0.154  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.319  -1.253  -0.820  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.302  -0.290  -1.404  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.775  -0.207  -2.143  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.417  -1.645  -1.170  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.843  -1.714  -2.107  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.155  -1.397   0.185  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.573  -0.235   0.453  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.454   1.368  -1.113  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.153   0.208  -1.428  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.695   1.380   1.375  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.342   0.537  -0.322  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.628   1.772   2.575  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.259   1.686   2.680  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.377   0.464  -0.241  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.769   1.159   1.693  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.765   1.330   1.559  1.00  0.00           H  
HETATM   32  H15 UNL     1      -6.020   0.691   1.967  1.00  0.00           H  
HETATM   33  H16 UNL     1      -6.968   0.059  -0.420  1.00  0.00           H  
HETATM   34  H17 UNL     1      -6.746  -1.358   0.737  1.00  0.00           H  
HETATM   35  H18 UNL     1      -4.724  -1.985  -0.211  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.900  -1.739  -1.608  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.663  -0.870  -2.093  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.769   0.529  -1.960  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   12
CONECT   12   13   17
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   37   38
END

HMDB0033530
     RDKit          3D
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.5203   -1.0619   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.6027   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.5354   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    0.9962    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.9381    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.3845    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.3353    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    0.8316    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.7926    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    0.2862   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.1196   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2369   -0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.6830    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    0.3194    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416   -0.5560    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.2535   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -0.2898   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -0.2072   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -1.6450   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -1.7143   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.3969    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -0.2348    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.3682   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.2082   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.3796    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.5370   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.7718    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.6864    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    0.4638   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.1594    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    1.3297    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196    0.6908    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.0593   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.3580    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.9848   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998   -1.7393   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.8703   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.5290   -1.9598 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E,6Z)-2,4,6-Decatrienoate dehydropiperidide	Generator

Chemical Formula

C₁₅H₂₁NO

Average Molecular Weight

231.3333

Monoisotopic Molecular Weight

231.162314299

IUPAC Name

(2E,4Z,6E)-1-(1,2,3,4-tetrahydropyridin-1-yl)deca-2,4,6-trien-1-one

Traditional Name

(2E,4Z,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6-trien-1-one

CAS Registry Number

43110-67-4

SMILES

CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1

InChI Identifier

InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4+,7-6-,12-9+

InChI Key

MYQLSFPPFMXWEZ-YXMVYKBFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033530)

Cellular substructure

Membrane (HMDB: HMDB0033530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033530)

Source

Exogenous

Food

Food (HMDB: HMDB0033530)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033530)

Not Available

Nutrient (HMDB: HMDB0033530)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 °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	0.05 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.65 m³·mol⁻¹	ChemAxon
Polarizability	27.68 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]+	163.229	31661259
DarkChem	[M-H]-	161.191	31661259
DeepCCS	[M+H]+	161.322	30932474
DeepCCS	[M-H]-	158.964	30932474
DeepCCS	[M-2H]-	191.85	30932474
DeepCCS	[M+Na]+	167.415	30932474
AllCCS	[M+H]+	157.2	32859911
AllCCS	[M+H-H2O]+	153.5	32859911
AllCCS	[M+NH4]+	160.6	32859911
AllCCS	[M+Na]+	161.6	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide	CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1	2948.1	Standard polar	33892256
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide	CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1	2041.8	Standard non polar	33892256
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide	CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1	2213.8	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 - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c4-9840000000-9daf8e29ef3f0704106d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 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 - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 10V, Positive-QTOF	splash10-001i-4290000000-92c06efdb65573f65ffd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 20V, Positive-QTOF	splash10-001i-9510000000-417e88af3019d89c40ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 40V, Positive-QTOF	splash10-0lec-9100000000-9c6292a48a09c15f57df	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 10V, Negative-QTOF	splash10-001i-0190000000-6094584f8ea602088c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 20V, Negative-QTOF	splash10-001i-7790000000-89b9bf78a2e3559ba7b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 40V, Negative-QTOF	splash10-001i-9200000000-a73711547b36e0f6ad20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 10V, Negative-QTOF	splash10-001i-0090000000-cf41a937501d1092930e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 20V, Negative-QTOF	splash10-0089-2940000000-431f3a87640e06e42bbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 40V, Negative-QTOF	splash10-001l-9100000000-786130ef8f3c42f4a3a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 10V, Positive-QTOF	splash10-001i-4390000000-4f79b35bea9f3b699dcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 20V, Positive-QTOF	splash10-001i-9100000000-106bc108b0d09960a93c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide 40V, Positive-QTOF	splash10-003r-9000000000-aca89e085b6224079a6f	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

FDB011589

KNApSAcK ID

Not Available

Chemspider ID

30777016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751449

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 (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide (HMDB0033530)

MOL for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

3D MOL for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

3D SDF for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

3D-SDF for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

PDB for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

3D PDB for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

SMILES for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

INCHI for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

Structure for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

3D Structure for HMDB0033530 ((2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra