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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:46 UTC

Update Date

2023-02-21 17:25:48 UTC

HMDB ID

HMDB0037307

Secondary Accession Numbers

HMDB37307

Metabolite Identification

Common Name

Propyl 2,4-decadienoate

Description

Propyl 2,4-decadienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Propyl 2,4-decadienoate.

Structure

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

HMDB0037307
     RDKit          3D
Propyl 2,4-decadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -6.8464   -0.7180    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -0.6153    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    0.7740   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.9904    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.0147   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.3111   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6031   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.3746    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -1.2627    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8737    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.6811    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    0.3879    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.8345    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    0.0223   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.6424    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    0.2474    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.3561    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752   -1.2189   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.3623   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.8279    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    1.4835    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.9745   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.0075   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8374    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.1005   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.0125   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.3079   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.5671    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.6248   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.2313    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    1.9001    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    0.8179    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    0.0606   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.0152    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974   -0.1253    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.0442    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    1.4616   -0.6398 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 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
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061309422D          

 15 14  0  0  0  0            999 V2000
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037307

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C=C\C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+

> <INCHI_KEY>
RKDOXCGYGLYOBV-BNFZFUHLSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.978565427140737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.483630359666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805991942965525

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.7292

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037307
     RDKit          3D
Propyl 2,4-decadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -6.8464   -0.7180    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -0.6153    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    0.7740   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.9904    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.0147   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.3111   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6031   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.3746    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -1.2627    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8737    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.6811    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    0.3879    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.8345    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    0.0223   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.6424    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    0.2474    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.3561    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752   -1.2189   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.3623   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.8279    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    1.4835    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.9745   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.0075   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8374    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.1005   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.0125   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.3079   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.5671    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.6248   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.2313    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    1.9001    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    0.8179    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    0.0606   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.0152    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974   -0.1253    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.0442    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    1.4616   -0.6398 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 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
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  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      13.901  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.567  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.233  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.899  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    4   15                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037307
HETATM    1  C1  UNL     1      -6.846  -0.718   0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.343  -0.615   0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.920   0.774  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.442   0.990   0.063  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.635   0.015  -0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.191   0.311  -0.555  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.382  -0.603  -0.060  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.032  -0.375   0.175  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.852  -1.263   0.663  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.265  -0.874   0.842  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.111  -1.681   1.309  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.711   0.388   0.506  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.023   0.835   0.643  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.022   0.022  -0.158  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.401   0.642   0.104  1.00  0.00           C  
HETATM   16  H1  UNL     1      -7.352   0.247   0.137  1.00  0.00           H  
HETATM   17  H2  UNL     1      -7.302  -1.356   0.932  1.00  0.00           H  
HETATM   18  H3  UNL     1      -7.075  -1.219  -0.837  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.881  -1.362  -0.336  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.104  -0.828   1.382  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.426   1.484   0.602  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.251   0.974  -1.107  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.218   2.007  -0.320  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.134   0.837   1.112  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.879   0.100  -1.851  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.829  -1.013  -0.408  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.801   1.308  -0.812  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.791  -1.567   0.182  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.416   0.625  -0.085  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.489  -2.231   0.917  1.00  0.00           H  
HETATM   31  H16 UNL     1       5.069   1.900   0.339  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.378   0.818   1.709  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.837   0.061  -1.234  1.00  0.00           H  
HETATM   34  H19 UNL     1       6.095  -1.015   0.227  1.00  0.00           H  
HETATM   35  H20 UNL     1       8.197  -0.125   0.031  1.00  0.00           H  
HETATM   36  H21 UNL     1       7.382   1.044   1.134  1.00  0.00           H  
HETATM   37  H22 UNL     1       7.521   1.462  -0.640  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   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
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   35   36   37
END

HMDB0037307
     RDKit          3D
Propyl 2,4-decadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -6.8464   -0.7180    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -0.6153    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    0.7740   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.9904    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.0147   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.3111   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.6031   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.3746    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -1.2627    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8737    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.6811    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    0.3879    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.8345    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    0.0223   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.6424    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    0.2474    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.3561    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752   -1.2189   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -1.3623   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.8279    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    1.4835    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.9745   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.0075   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8374    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.1005   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.0125   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.3079   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.5671    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.6248   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.2313    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    1.9001    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    0.8179    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    0.0606   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.0152    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974   -0.1253    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.0442    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    1.4616   -0.6398 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 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
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl 2,4-decadienoic acid	Generator
2,4-Decadienoic acid, propyl ester	HMDB
FEMA 3648	HMDB

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

propyl (2E,4E)-deca-2,4-dienoate

Traditional Name

propyl (2E,4E)-deca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C=C\C(=O)OCCC

InChI Identifier

InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+

InChI Key

RKDOXCGYGLYOBV-BNFZFUHLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037307)

Source

Endogenous

Endogenous (HMDB: HMDB0037307)

Animal

Animal (HMDB: HMDB0037307)

Exogenous

Food

Food (HMDB: HMDB0037307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037307)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037307)

Cellular process

Cell signaling (HMDB: HMDB0037307)

Biochemical process

Lipid transport (HMDB: HMDB0037307)

Role

Biological role

Energy storage (HMDB: HMDB0037307)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037307)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037307)

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	0.0064 g/L	ALOGPS
logP	4.97	ALOGPS
logP	4.48	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	65.73 m³·mol⁻¹	ChemAxon
Polarizability	25.98 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
DarkChem	[M+H]+	158.381	31661259
DarkChem	[M-H]-	154.701	31661259
DeepCCS	[M+H]+	152.871	30932474
DeepCCS	[M-H]-	149.626	30932474
DeepCCS	[M-2H]-	186.132	30932474
DeepCCS	[M+Na]+	161.796	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.2	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	156.7	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl 2,4-decadienoate	CCCCC\C=C\C=C\C(=O)OCCC	2006.5	Standard polar	33892256
Propyl 2,4-decadienoate	CCCCC\C=C\C=C\C(=O)OCCC	1573.0	Standard non polar	33892256
Propyl 2,4-decadienoate	CCCCC\C=C\C=C\C(=O)OCCC	1642.1	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 - Propyl 2,4-decadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-26094f45f5ed08f641ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 2,4-decadienoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 2,4-decadienoate 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 - Propyl 2,4-decadienoate 10V, Positive-QTOF	splash10-03di-1890000000-b57dc86ccd60c0ef6a12	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 20V, Positive-QTOF	splash10-0r00-7910000000-a9521a007e3244a477ba	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 40V, Positive-QTOF	splash10-0006-9000000000-1d929e2d5624f43283af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 10V, Negative-QTOF	splash10-0a4j-1980000000-e94b8c68ae43dbeaf229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 20V, Negative-QTOF	splash10-066s-2910000000-ab933a5f76ee7636cedb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 40V, Negative-QTOF	splash10-00r7-7900000000-64fd8444bb67c15a05c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 10V, Negative-QTOF	splash10-0a4i-0590000000-33cfca18e2b1b73c44b7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 20V, Negative-QTOF	splash10-0a4i-4940000000-2b383ebf6611096d6365	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 40V, Negative-QTOF	splash10-014i-9500000000-26233e30814ceef1f86d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 10V, Positive-QTOF	splash10-03nc-9510000000-40cf576cc327eb56f34a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 20V, Positive-QTOF	splash10-000x-9300000000-b661be0cff187ac8e726	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2,4-decadienoate 40V, Positive-QTOF	splash10-05nf-9000000000-cff87a27ab21e338aaa9	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB016326

KNApSAcK ID

Not Available

Chemspider ID

4515102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362592

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Propyl 2,4-decadienoate (HMDB0037307)

MOL for HMDB0037307 (Propyl 2,4-decadienoate)

3D MOL for HMDB0037307 (Propyl 2,4-decadienoate)

3D SDF for HMDB0037307 (Propyl 2,4-decadienoate)

3D-SDF for HMDB0037307 (Propyl 2,4-decadienoate)

PDB for HMDB0037307 (Propyl 2,4-decadienoate)

3D PDB for HMDB0037307 (Propyl 2,4-decadienoate)

SMILES for HMDB0037307 (Propyl 2,4-decadienoate)

INCHI for HMDB0037307 (Propyl 2,4-decadienoate)

Structure for HMDB0037307 (Propyl 2,4-decadienoate)

3D Structure for HMDB0037307 (Propyl 2,4-decadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra