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Showing metabocard for 3-Methylbutyl 2-methylpropanoate (HMDB0036234)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:21 UTC
Update Date2023-02-21 17:25:18 UTC
HMDB IDHMDB0036234
Secondary Accession Numbers
  • HMDB36234
Metabolite Identification
Common Name3-Methylbutyl 2-methylpropanoate
Description3-Methylbutyl 2-methylpropanoate, also known as isoamyl 2-methylpropanoate or isopentyl isobutyrate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-Methylbutyl 2-methylpropanoate is an apricot, banana, and fruity tasting compound. 3-Methylbutyl 2-methylpropanoate has been detected, but not quantified in, bananas (Musa acuminata). This could make 3-methylbutyl 2-methylpropanoate a potential biomarker for the consumption of these foods. 3-Methylbutyl 2-methylpropanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-Methylbutyl 2-methylpropanoate.
Structure
Data?1677000318
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

HMDB0036234
     RDKit          3D
3-Methylbutyl 2-methylpropanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2881    1.0456   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.3202    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9684    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.1025   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -0.6129    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.8297    0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.1508    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.3324    0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.1784    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -1.0137   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0836    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2223   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.0372   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.4508   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.9458    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.4436    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -0.7157    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.6466   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.5121   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.1022   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.0682    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.6330    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.7937    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -1.4185   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4217   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8788   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.7948    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5969   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.9499    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 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
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3D SDF for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036234

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
VFTGLSWXJMRZNB-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.198734698675914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.776988577999999

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065525013374948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.03640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

HMDB0036234
     RDKit          3D
3-Methylbutyl 2-methylpropanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2881    1.0456   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.3202    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9684    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.1025   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -0.6129    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.8297    0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.1508    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.3324    0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.1784    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -1.0137   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0836    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2223   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.0372   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.4508   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.9458    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.4436    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -0.7157    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.6466   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.5121   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.1022   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.0682    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.6330    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.7937    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -1.4185   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4217   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8788   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.7948    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5969   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.9499    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 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
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PDB for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

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       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   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       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

COMPND    HMDB0036234
HETATM    1  C1  UNL     1      -3.288   1.046  -1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.751   0.320   0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.496  -0.968   0.197  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.269   0.103  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.637  -0.613   0.947  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.718  -0.830   0.783  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.683   0.151   0.633  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.261   1.332   0.655  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.130  -0.178   0.457  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.320  -1.014  -0.780  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.928   1.084   0.441  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.486   1.222  -1.971  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.698   2.037  -0.963  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.075   0.451  -1.740  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.912   0.946   0.910  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.280  -1.444   1.167  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.587  -0.716   0.174  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.340  -1.647  -0.673  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.160  -0.512  -1.133  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.823   1.102  -0.298  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.905  -0.068   1.884  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.106  -1.633   1.102  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.482  -0.794   1.325  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.331  -1.419  -0.843  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.998  -0.422  -1.648  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.603  -1.879  -0.693  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.449   1.795   1.173  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.937   1.597  -0.540  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.973   0.950   0.835  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

CC(C)CCOC(=O)C(C)C
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INCHI for HMDB0036234 (3-Methylbutyl 2-methylpropanoate)

InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isoamyl 2-methylpropanoateChEBI
Isopentyl 2-methylpropanoateChEBI
Isopentyl isobutyrateChEBI
Isoamyl 2-methylpropanoic acidGenerator
Isopentyl 2-methylpropanoic acidGenerator
Isopentyl isobutyric acidGenerator
3-Methylbutyl 2-methylpropanoic acidGenerator
3-Methylbutyl isobutyrateHMDB
FEMA 3507HMDB
Isoamyl isobutanoateHMDB
Isoamyl isobutyrateHMDB
Isobutyric acid, isopentyl esterHMDB
Isopentyl isobutanoateHMDB
Propanoic acid, 2-methyl-, 3-methylbutyl esterHMDB
3-Methylbutyl 2-methylpropionic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name3-methylbutyl 2-methylpropanoate
Traditional Name3-methylbutyl 2-methylpropanoate
CAS Registry Number2050-01-3
SMILES
CC(C)CCOC(=O)C(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyVFTGLSWXJMRZNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point168.00 to 171.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility136.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.021 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB015092
KNApSAcK IDC00055662
Chemspider ID453397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519786
PDB IDNot Available
ChEBI ID87537
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .