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Showing metabocard for Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate (HMDB0039359)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:47:13 UTC
Update Date2023-02-21 17:26:55 UTC
HMDB IDHMDB0039359
Secondary Accession Numbers
  • HMDB39359
Metabolite Identification
Common NameMethyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate
DescriptionMethyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate.
Structure
Data?1677000415
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

  Mrv0541 05061311032D          

 14 13  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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
    4.1250    4.2868    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
    3.7125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
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3D MOL for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

HMDB0039359
     RDKit          3D
Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -7.0560   -0.3099    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.2308   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.0576    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.0381    1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    0.0131    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.1801    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.2518    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.3047    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.3510   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.3937   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.4555   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.0215   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    0.0643   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -1.2548   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6271   -0.1833   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.5296    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -1.3015    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -0.0672   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    0.2602    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.8380   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.3719    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    0.6936   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.4141   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975   -1.4126    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

  Mrv0541 05061311032D          

 14 13  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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
    4.1250    4.2868    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
    3.7125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039359

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C\C#CC#C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6+,9-7+

> <INCHI_KEY>
KDEVFRDBFLWTKI-CDJQDVQCSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.1953

> <EXACT_MASS>
190.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.143576307337625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4929421826666662

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56548214097998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5514581115353554

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
56.95410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

HMDB0039359
     RDKit          3D
Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -7.0560   -0.3099    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.2308   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.0576    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.0381    1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    0.0131    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.1801    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.2518    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.3047    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.3510   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.3937   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.4555   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.0215   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    0.0643   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -1.2548   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6271   -0.1833   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.5296    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -1.3015    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -0.0672   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    0.2602    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.8380   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.3719    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    0.6936   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.4141   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975   -1.4126    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   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       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.930   9.336   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

COMPND    HMDB0039359
HETATM    1  C1  UNL     1      -7.056  -0.310   0.076  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.680  -0.231  -0.273  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.681  -0.058   0.661  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.962   0.038   1.881  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.303   0.013   0.223  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.322   0.180   1.110  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.949   0.252   0.687  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.209   0.305   0.309  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.550   0.351  -0.150  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.690   0.394  -0.559  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.051   0.455  -1.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.016   0.021  -0.262  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.428   0.064  -0.722  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.930  -1.255  -0.722  1.00  0.00           O  
HETATM   15  H1  UNL     1      -7.627  -0.183  -0.874  1.00  0.00           H  
HETATM   16  H2  UNL     1      -7.299   0.530   0.760  1.00  0.00           H  
HETATM   17  H3  UNL     1      -7.330  -1.302   0.489  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.040  -0.067  -0.824  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.571   0.260   2.142  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.297   0.838  -2.025  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.829  -0.372   0.723  1.00  0.00           H  
HETATM   22  H8  UNL     1       7.002   0.694  -0.020  1.00  0.00           H  
HETATM   23  H9  UNL     1       6.520   0.414  -1.766  1.00  0.00           H  
HETATM   24  H10 UNL     1       7.297  -1.413   0.188  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   22   23
CONECT   14   24
END
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SMILES for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

COC(=O)\C=C\C#CC#C\C=C\CO
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INCHI for HMDB0039359 (Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate)

InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6+,9-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoic acidGenerator
Methyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoic acidHMDB
Chemical FormulaC11H10O3
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
IUPAC Namemethyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoate
Traditional Namemethyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoate
CAS Registry Number65367-59-1
SMILES
COC(=O)\C=C\C#CC#C\C=C\CO
InChI Identifier
InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6+,9-7+
InChI KeyKDEVFRDBFLWTKI-CDJQDVQCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Fatty acid ester
  • Methyl ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point38.5 - 40.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB018916
KNApSAcK IDNot Available
Chemspider ID28286949
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101412911
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.