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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:01 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030951

Secondary Accession Numbers

HMDB30951

Metabolite Identification

Common Name

(E,E)-2,4-Decadienoic isobutylamide

Description

(E,E)-2,4-Decadienoic isobutylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, (e,e)-2,4-decadienoic isobutylamide is considered to be a fatty amide. Based on a literature review very few articles have been published on (E,E)-2,4-Decadienoic isobutylamide.

Structure

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

HMDB0030951
     RDKit          3D
(E,E)-2,4-Decadienoic isobutylamide
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.7128    1.1889   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.0859   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -0.5807   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.3715    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.3898    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.4749    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.5962   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.6339    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.7934   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.1844    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.2767    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.0732    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.0604    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    0.5158    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2887   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -0.7310    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448    0.9505    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    2.1046   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    1.3775   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.4515   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.7169   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.1047    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.3309   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.1953    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.7919   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.2924    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.8882    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.2861   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -2.4618   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2037    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.6233   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.2419    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.2432    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.9633   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.2905    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.4446   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    1.2402   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.1560   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.6948    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -1.5843    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -0.9007    1.8825 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

  Mrv0541 05061305372D          

 16 15  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030951

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C/C(/O)=N/CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+

> <INCHI_KEY>
MAGQQZHFHJDIRE-QNRZBPGKSA-N

> <FORMULA>
C14H25NO

> <MOLECULAR_WEIGHT>
223.3544

> <EXACT_MASS>
223.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.428686247522876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.705713375666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.540350316843847

> <JCHEM_PKA_STRONGEST_BASIC>
5.938016821480272

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
72.6723

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030951
     RDKit          3D
(E,E)-2,4-Decadienoic isobutylamide
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.7128    1.1889   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.0859   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -0.5807   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.3715    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.3898    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.4749    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.5962   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.6339    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.7934   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.1844    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.2767    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.0732    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.0604    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    0.5158    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2887   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -0.7310    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448    0.9505    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    2.1046   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    1.3775   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.4515   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.7169   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.1047    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.3309   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.1953    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.7919   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.2924    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.8882    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.2861   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -2.4618   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2037    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.6233   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.2419    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.2432    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.9633   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.2905    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.4446   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    1.2402   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.1560   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.6948    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -1.5843    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -0.9007    1.8825 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646   7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.979   4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.646   5.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.312   3.286   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.645   3.286   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   15                                                       
CONECT   13    2    3   12                                                  
CONECT   14   11   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0030951
HETATM    1  C1  UNL     1       6.713   1.189  -0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.009   0.086  -1.262  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.933  -0.581  -0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.871   0.372   0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.854  -0.390   0.848  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.251  -1.475   0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.972  -1.596  -0.247  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.002  -0.634   0.216  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.286  -0.793  -0.100  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.257   0.184   0.372  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.880   1.277   1.141  1.00  0.00           O  
HETATM   12  N1  UNL     1      -3.508   0.073   0.093  1.00  0.00           N  
HETATM   13  C11 UNL     1      -4.488   1.060   0.570  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.880   0.516   0.288  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.059   0.289  -1.196  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.158  -0.731   1.090  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.945   0.951   0.516  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.102   2.105  -0.637  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.674   1.378  -1.056  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.593   0.451  -2.199  1.00  0.00           H  
HETATM   21  H5  UNL     1       6.761  -0.717  -1.491  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.341  -1.105   0.440  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.468  -1.331  -1.118  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.236   1.195   0.631  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.329   0.792  -0.877  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.129   0.292   1.280  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.388  -0.888   1.704  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.892  -2.286  -0.366  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.651  -2.462  -0.861  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.296   0.204   0.805  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.636  -1.623  -0.695  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.063   2.242   0.832  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.321   1.243   1.630  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.348   1.963  -0.024  1.00  0.00           H  
HETATM   35  H19 UNL     1      -6.615   1.290   0.582  1.00  0.00           H  
HETATM   36  H20 UNL     1      -6.866  -0.445  -1.406  1.00  0.00           H  
HETATM   37  H21 UNL     1      -6.236   1.240  -1.727  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.126  -0.156  -1.622  1.00  0.00           H  
HETATM   39  H23 UNL     1      -7.149  -0.695   1.598  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.135  -1.584   0.396  1.00  0.00           H  
HETATM   41  H25 UNL     1      -5.399  -0.901   1.883  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   12   12
CONECT   11   32
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   16   35
CONECT   15   36   37   38
CONECT   16   39   40   41
END

HMDB0030951
     RDKit          3D
(E,E)-2,4-Decadienoic isobutylamide
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.7128    1.1889   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.0859   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -0.5807   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.3715    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.3898    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.4749    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.5962   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.6339    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.7934   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.1844    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.2767    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.0732    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.0604    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    0.5158    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2887   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -0.7310    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448    0.9505    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    2.1046   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    1.3775   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.4515   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.7169   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.1047    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.3309   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.1953    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.7919   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.2924    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.8882    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.2861   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -2.4618   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2037    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.6233   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.2419    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.2432    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.9633   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.2905    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.4446   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    1.2402   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.1560   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.6948    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -1.5843    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -0.9007    1.8825 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E)-N-Isobutyl-2,4-decadienamide	HMDB
(e,e)-N-(2-Methylpropyl)-2,4-decadienamide	HMDB
(e,e)-N-Isobutyl-2,4-decadienamide	HMDB
N-(2-Methylpropyl)-(2E,4E)-2,4-decadienamide	HMDB
N-(2-Methylpropyl)-(e,e)-2,4-decadienamide	HMDB
N-(2-Methylpropyl)-2,4-decadienamide	HMDB
N-Isobutyl-(e,e)-2,4-decadienamide	HMDB
N-Isobutyldeca-trans-2,trans-4-dienamide	HMDB
N-Isobutyldeca-trans-2-trans-4-dienamide	HMDB
Pellitorin	HMDB
Pellitorine	HMDB
Pellitorine (6ci)	HMDB
trans-Pellitorin	HMDB

Chemical Formula

C₁₄H₂₅NO

Average Molecular Weight

223.3544

Monoisotopic Molecular Weight

223.193614427

IUPAC Name

(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

Traditional Name

(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

CAS Registry Number

18836-52-7

SMILES

CCCCC\C=C/C=C/C(/O)=N/CC(C)C

InChI Identifier

InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+

InChI Key

MAGQQZHFHJDIRE-QNRZBPGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030951)

Source

Endogenous

Endogenous (HMDB: HMDB0030951)

Plant

Plant (HMDB: HMDB0030951)

Exogenous

Food

Food (HMDB: HMDB0030951)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herb

Tarragon (FooDB: FOOD00019)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030951)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030951)

Cyclooxygenase 1 inhibitor (HMDB: HMDB0030951)
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0030951)

Enzyme inhibitor

Cyclooxygenase inhibitor (HMDB: HMDB0030951)

Energy source (HMDB: HMDB0030951)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030951)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	90 - 95 °C	Not Available
Boiling Point	368.00 to 369.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8.51 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.943 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	5.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.67 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	167.79	30932474
DeepCCS	[M-H]-	165.432	30932474
DeepCCS	[M-2H]-	198.394	30932474
DeepCCS	[M+Na]+	173.883	30932474
AllCCS	[M+H]+	159.1	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-2,4-Decadienoic isobutylamide	CCCCC\C=C/C=C/C(/O)=N/CC(C)C	2615.9	Standard polar	33892256
(E,E)-2,4-Decadienoic isobutylamide	CCCCC\C=C/C=C/C(/O)=N/CC(C)C	1711.6	Standard non polar	33892256
(E,E)-2,4-Decadienoic isobutylamide	CCCCC\C=C/C=C/C(/O)=N/CC(C)C	1786.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-2,4-Decadienoic isobutylamide,1TMS,isomer #1	CCCCC/C=C\C=C\C(=N\CC(C)C)O[Si](C)(C)C	1863.6	Semi standard non polar	33892256
(E,E)-2,4-Decadienoic isobutylamide,1TBDMS,isomer #1	CCCCC/C=C\C=C\C(=N\CC(C)C)O[Si](C)(C)C(C)(C)C	2078.2	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 - (E,E)-2,4-Decadienoic isobutylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-8900000000-5a3ffabd7640b8a20589	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-6190000000-f5116065ce93702750dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 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 - (E,E)-2,4-Decadienoic isobutylamide 10V, Positive-QTOF	splash10-00di-9130000000-7fae23a78251bf7bd4f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Positive-QTOF	splash10-00di-9100000000-c9953cd30fb48a569729	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Positive-QTOF	splash10-0a4i-9000000000-3cc24bd9ddb8e27f4a4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Negative-QTOF	splash10-00di-1390000000-98c5657fd3011747d0ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Negative-QTOF	splash10-00di-4940000000-5a8b547d26e6bacc9226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Negative-QTOF	splash10-00dl-9800000000-223c45153be25f9bb861	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Negative-QTOF	splash10-00di-0190000000-99a9162b378cec1750bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Negative-QTOF	splash10-00di-7980000000-53fc5f0ac0f6e901fbfa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Negative-QTOF	splash10-00xr-9300000000-dca7a7c316587d2950ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Positive-QTOF	splash10-00di-5590000000-9be25e5a3ad24d5ae560	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Positive-QTOF	splash10-00di-9000000000-479d2bb1e9e64618908d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Positive-QTOF	splash10-0a4i-9000000000-a6873ff8e03899bc15e0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB002929

KNApSAcK ID

C00028813

Chemspider ID

9542995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11368078

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1584141

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 (E,E)-2,4-Decadienoic isobutylamide (HMDB0030951)

MOL for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

3D MOL for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

3D SDF for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

3D-SDF for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

PDB for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

3D PDB for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

SMILES for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

INCHI for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

Structure for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

3D Structure for HMDB0030951 ((E,E)-2,4-Decadienoic isobutylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra