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Showing metabocard for 2-Propenyl heptanoate (HMDB0040208)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:46 UTC
Update Date2023-02-21 17:27:54 UTC
HMDB IDHMDB0040208
Secondary Accession Numbers
  • HMDB40208
Metabolite Identification
Common Name2-Propenyl heptanoate
Description2-Propenyl heptanoate 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 small amount of articles have been published on 2-Propenyl heptanoate.
Structure
Data?1677000474
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040208 (2-Propenyl heptanoate)

  Mrv0541 05061311412D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  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  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040208 (2-Propenyl heptanoate)

HMDB0040208
     RDKit          3D
2-Propenyl heptanoate
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.2246    0.4276   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    0.0064   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    0.9396   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.4605   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.3675    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.7173    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.1089    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.5055    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.9750    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.4028    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.2565   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.9202    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.4484    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.2881    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.0172   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.9677   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.9612   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.7068    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.9862    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.4200   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.2343   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7205    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.0797    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -1.6938    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.2458   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    0.0995   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.6131   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    1.4364   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    0.5783    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.6702    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0040208 (2-Propenyl heptanoate)

  Mrv0541 05061311412D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  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  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040208

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

> <INCHI_KEY>
SJWKGDGUQTWDRV-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.683299762404292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl heptanoate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.132608672

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043324097998265

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.60640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl heptanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040208 (2-Propenyl heptanoate)

HMDB0040208
     RDKit          3D
2-Propenyl heptanoate
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.2246    0.4276   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    0.0064   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    0.9396   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.4605   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.3675    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.7173    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.1089    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.5055    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.9750    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.4028    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.2565   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.9202    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.4484    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.2881    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.0172   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.9677   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.9612   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.7068    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.9862    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.4200   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.2343   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7205    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.0797    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -1.6938    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.2458   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    0.0995   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.6131   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    1.4364   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    0.5783    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.6702    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0040208 (2-Propenyl heptanoate)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    4   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0040208 (2-Propenyl heptanoate)

COMPND    HMDB0040208
HETATM    1  C1  UNL     1       5.225   0.428  -0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.210   0.006  -0.972  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.133   0.940  -1.445  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.906   0.461  -0.912  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.746   0.367   0.457  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.713   0.717   1.185  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.536  -0.109   1.138  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.567  -0.505   0.188  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.751  -0.975   1.007  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.920  -1.403   0.178  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.415  -0.257  -0.684  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.850   0.920   0.155  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.344   1.448   0.070  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.973  -0.288   0.080  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.111  -1.017  -1.264  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.089   0.968  -2.550  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.343   1.961  -1.099  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.177   0.707   1.795  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.811  -0.986   1.758  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.910   0.420  -0.361  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.253  -1.234  -0.559  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.427  -1.721   1.742  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.070  -0.080   1.614  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.731  -1.694   0.865  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.607  -2.246  -0.471  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.634   0.099  -1.385  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.246  -0.613  -1.339  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.687   1.436  -0.357  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.219   0.578   1.144  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.029   1.670   0.256  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0040208 (2-Propenyl heptanoate)

CCCCCCC(=O)OCC=C
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INCHI for HMDB0040208 (2-Propenyl heptanoate)

InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Propenyl heptanoic acidGenerator
Allyl enanthateHMDB
Allyl heptanoateHMDB
Allyl heptoateHMDB
Allyl heptylateHMDB
Allyl N-heptanoateHMDB
Allylester kyseliny enanthoveHMDB
Heptanoic acid, 2-propen-1-yl esterHMDB
Heptanoic acid, 2-propenyl esterHMDB
Heptanoic acid, allyl esterHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Nameprop-2-en-1-yl heptanoate
Traditional Nameprop-2-en-1-yl heptanoate
CAS Registry Number142-19-8
SMILES
CCCCCCC(=O)OCC=C
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChI KeySJWKGDGUQTWDRV-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point210.00 to 212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility63 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.637 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019920
KNApSAcK IDNot Available
Chemspider ID8540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8878
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.