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Showing metabocard for (R)-Lavandulol (HMDB0036041)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:06:33 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036041
Secondary Accession Numbers
  • HMDB36041
Metabolite Identification
Common Name(R)-Lavandulol
Description(R)-Lavandulol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on (R)-Lavandulol.
Structure
Data?1677000301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036041 ((R)-Lavandulol)

  Mrv0541 05061308512D          

 11 10  0  0  0  0            999 V2000
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036041 ((R)-Lavandulol)

HMDB0036041
     RDKit          3D
(R)-Lavandulol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.4811    0.9070   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.6971   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.8823    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.6514    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.6165   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.8709    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.1833    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3374    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.2159   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    1.0689    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.0050   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.0805   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.9249   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7110    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.2125   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.6450    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.6641    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.3762   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.6627   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.7569    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.3526   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.1719    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.1700    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.7458   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5904    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.3951    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.0881   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.3238   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4968   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0036041 ((R)-Lavandulol)

  Mrv0541 05061308512D          

 11 10  0  0  0  0            999 V2000
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036041

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC(CO)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3

> <INCHI_KEY>
CZVXBFUKBZRMKR-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.233482484296843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3248136676666666

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.006096902463728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4839332148623647

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lavandulol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036041 ((R)-Lavandulol)

HMDB0036041
     RDKit          3D
(R)-Lavandulol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.4811    0.9070   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.6971   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.8823    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.6514    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.6165   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.8709    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.1833    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3374    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.2159   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    1.0689    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.0050   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.0805   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.9249   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7110    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.2125   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.6450    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.6641    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.3762   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.6627   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.7569    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.3526   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.1719    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.1700    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.7458   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5904    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.3951    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.0881   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.3238   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4968   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0036041 ((R)-Lavandulol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   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       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7   10   11                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3    4   10                                                  
CONECT   10    6    7    9                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036041 ((R)-Lavandulol)

COMPND    HMDB0036041
HETATM    1  C1  UNL     1      -2.481   0.907  -1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528   0.697  -0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.720   1.882   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.302  -0.651   0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.259  -1.617  -0.296  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.971  -2.871   0.258  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.086  -1.183   0.092  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.150  -0.337   0.706  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.061   0.216  -0.087  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.139   1.069   0.507  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.031   0.005  -1.554  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.094   0.081  -1.397  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.628   1.925  -1.420  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.462   2.711   0.457  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.004   2.212  -0.484  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.289   1.645   1.257  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.434  -0.664   1.460  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.286  -1.376  -0.016  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.095  -1.663  -1.386  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.898  -2.757   1.245  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.295  -1.353  -0.977  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.130  -2.172   0.599  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.191  -0.170   1.779  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.592   1.746  -0.227  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.722   1.590   1.394  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.951   0.395   0.901  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.136  -1.088  -1.815  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.070   0.324  -2.011  1.00  0.00           H  
HETATM   29  H18 UNL     1       2.898   0.497  -2.030  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    7   17
CONECT    5    6   18   19
CONECT    6   20
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0036041 ((R)-Lavandulol)

CC(C)=CCC(CO)C(C)=C
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INCHI for HMDB0036041 ((R)-Lavandulol)

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methyl-2-(1-methylethenyl)hex-4-en-1-olChEBI
2-Isopropenyl-5-methyl-4-hexen-1-olMeSH
5-Methyl-2-(1-methylethenyl)-4-hexen-1-olMeSH
LavandulolMeSH
(-)-2-Isopropenyl-5-methyl-4-hexen-1-olHMDB
(-)-LavandulolHMDB
(2R)-5-Methyl-2-(1-methylethenyl)hex-4-en-1-olHMDB
(2R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-olHMDB
(R)-(-)-LavandulolHMDB
(R)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-olHMDB
2-Isopropenyl-5-methyl-(-)-4-hexen-1-olHMDB
4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)- (8ci)HMDB
5-Methyl-2-(1-methylethenyl)-(R)-4-hexen-1-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol
Traditional Namelavandulol
CAS Registry Number498-16-8
SMILES
CC(C)=CCC(CO)C(C)=C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
InChI KeyCZVXBFUKBZRMKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.665 (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 IDFDB014861
KNApSAcK IDC00034575
Chemspider ID84888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLavandulol
METLIN IDNot Available
PubChem Compound94060
PDB IDNot Available
ChEBI ID50281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1449861
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.