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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:44 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030429

Secondary Accession Numbers

HMDB30429

Metabolite Identification

Common Name

Linalyl hexanoate

Description

Linalyl hexanoate 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 small amount of articles have been published on Linalyl hexanoate.

Structure

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

HMDB0030429
     RDKit          3D
Linalyl hexanoate
 46 45  0  0  0  0  0  0  0  0999 V2000
   -0.0284    2.6786   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.5138   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.8550   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.9240    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.0602    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    1.0516    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.6321    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5047    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.7425    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -0.6074    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0155   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.7066    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5849    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.6166    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.7209   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4397   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.1793    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6986    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.1661   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    3.1555   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.0259   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.6262    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.1784    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8639    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.5891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5800   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.6511   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8692    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.4682    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.6092    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7255    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -2.0104    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    0.3593    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -1.3528    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.9065   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.6445    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.3713    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -2.1477   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -2.4490   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.5888   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.2792   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    1.0989   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.5644    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -1.6783    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -0.8163   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -0.1252    1.2846 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
M  END

  Mrv0541 05061305132D          

 18 17  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030429

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

> <INCHI_KEY>
ALKCLFLTXBBMMP-UHFFFAOYSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.134422320214597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.122859705

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060437380359653

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.78799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030429
     RDKit          3D
Linalyl hexanoate
 46 45  0  0  0  0  0  0  0  0999 V2000
   -0.0284    2.6786   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.5138   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.8550   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.9240    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.0602    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    1.0516    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.6321    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5047    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.7425    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -0.6074    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0155   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.7066    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5849    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.6166    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.7209   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4397   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.1793    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6986    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.1661   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    3.1555   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.0259   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.6262    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.1784    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8639    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.5891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5800   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.6511   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8692    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.4682    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.6092    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7255    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -2.0104    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    0.3593    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -1.3528    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.9065   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.6445    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.3713    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -2.1477   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -2.4490   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.5888   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.2792   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    1.0989   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.5644    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -1.6783    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -0.8163   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -0.1252    1.2846 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.647   2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.313   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.979   2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.645   1.334   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   16                                                            
CONECT    6    1    8                                                       
CONECT    7    2   16                                                       
CONECT    8    6    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   13                                                       
CONECT   11   10   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14    3    4   11                                                  
CONECT   15   12   17   18                                                  
CONECT   16    5    7   13   18                                             
CONECT   17   15                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0030429
HETATM    1  C1  UNL     1      -0.028   2.679  -1.720  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.519   1.514  -1.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.322   0.855  -0.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.237   1.924   0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.617   0.060   0.147  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.714   1.052   0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.079   0.632   0.388  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.624  -0.505   0.721  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.872  -1.743   0.949  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.127  -0.607   0.900  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.800   0.015  -0.174  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.216  -0.707   0.927  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.559  -0.585   1.992  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.373  -1.617   0.964  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.160  -1.721  -0.284  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.772  -0.440  -0.755  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.719   0.179   0.217  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.885  -0.699   0.556  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.099   3.166  -2.666  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.636   3.156  -0.942  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.123   1.026  -2.196  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.716   1.626   1.901  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.816   2.178   1.189  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.726   2.864   0.633  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.527  -0.589   0.995  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.718  -0.580  -0.779  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.620   1.651  -0.825  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.498   1.869   0.914  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.858   1.468   0.263  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.593  -2.609   1.108  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.310  -1.725   1.930  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.236  -2.010   0.097  1.00  0.00           H  
HETATM   33  H15 UNL     1       6.545   0.359   1.261  1.00  0.00           H  
HETATM   34  H16 UNL     1       6.353  -1.353   1.686  1.00  0.00           H  
HETATM   35  H17 UNL     1       6.623  -0.906  -0.033  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.953  -2.645   1.173  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.969  -1.371   1.865  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.508  -2.148  -1.075  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.978  -2.449  -0.141  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.332  -0.589  -1.709  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.960   0.279  -0.975  1.00  0.00           H  
HETATM   42  H24 UNL     1      -5.135   1.099  -0.269  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.198   0.564   1.138  1.00  0.00           H  
HETATM   44  H26 UNL     1      -5.626  -1.678   0.954  1.00  0.00           H  
HETATM   45  H27 UNL     1      -6.509  -0.816  -0.348  1.00  0.00           H  
HETATM   46  H28 UNL     1      -6.522  -0.125   1.285  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4    5   11
CONECT    4   22   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30   31   32
CONECT   10   33   34   35
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   44   45   46
END

HMDB0030429
     RDKit          3D
Linalyl hexanoate
 46 45  0  0  0  0  0  0  0  0999 V2000
   -0.0284    2.6786   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.5138   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.8550   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.9240    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.0602    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    1.0516    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.6321    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5047    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.7425    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -0.6074    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0155   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.7066    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5849    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.6166    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.7209   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4397   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.1793    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6986    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.1661   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    3.1555   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.0259   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.6262    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    2.1784    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8639    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.5891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5800   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.6511   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8692    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.4682    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.6092    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7255    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -2.0104    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    0.3593    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -1.3528    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.9065   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.6445    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.3713    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -2.1477   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -2.4490   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.5888   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.2792   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    1.0989   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.5644    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -1.6783    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -0.8163   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -0.1252    1.2846 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Linalyl hexanoic acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl hexanoate	HMDB
1,5-Dimethyl-1-vinylhex-4-enyl hexanoate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl hexanoate	HMDB
FEMA 2643	HMDB
Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester	HMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
Linalyl caproate	HMDB
Linalyl capronate	HMDB
Linalyl hexoate	HMDB
Linalyl N-hexanoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl hexanoic acid	Generator
Linalyl hexanoate	MeSH

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl hexanoate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl hexanoate

CAS Registry Number

7779-23-9

SMILES

CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

InChI Key

ALKCLFLTXBBMMP-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty acid ester
Fatty acyl
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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030429)

Source

Endogenous

Endogenous (HMDB: HMDB0030429)

Animal

Animal (HMDB: HMDB0030429)

Exogenous

Food

Food (HMDB: HMDB0030429)

Exogenous (HMDB: HMDB0030429)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030429)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030429)

Lipid metabolism pathway (HMDB: HMDB0030429)

Cellular process

Cell signaling (HMDB: HMDB0030429)

Biochemical process

Lipid transport (HMDB: HMDB0030429)

Role

Biological role

Energy source (HMDB: HMDB0030429)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030429)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030429)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	252.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.086 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.959 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	5.16	ALOGPS
logP	5.12	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.1	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	10	ChemAxon
Refractivity	77.79 m³·mol⁻¹	ChemAxon
Polarizability	31.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	164.856	31661259
DarkChem	[M-H]-	161.394	31661259
DeepCCS	[M+H]+	169.122	30932474
DeepCCS	[M-H]-	166.764	30932474
DeepCCS	[M-2H]-	199.904	30932474
DeepCCS	[M+Na]+	175.529	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	167.9	32859911
AllCCS	[M+NH4]+	173.9	32859911
AllCCS	[M+Na]+	174.7	32859911
AllCCS	[M-H]-	167.8	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalyl hexanoate	CCCCCC(=O)OC(C)(CCC=C(C)C)C=C	1928.3	Standard polar	33892256
Linalyl hexanoate	CCCCCC(=O)OC(C)(CCC=C(C)C)C=C	1561.3	Standard non polar	33892256
Linalyl hexanoate	CCCCCC(=O)OC(C)(CCC=C(C)C)C=C	1616.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Linalyl hexanoate EI-B (Non-derivatized)	splash10-0006-9000000000-ad70669a159f23693897	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Linalyl hexanoate EI-B (Non-derivatized)	splash10-0006-9000000000-ad70669a159f23693897	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-9510000000-6acbb21451cde2fc52d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl hexanoate 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 - Linalyl hexanoate 10V, Positive-QTOF	splash10-0zfr-6490000000-85f0d2fd46ce93548b27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Positive-QTOF	splash10-0a4j-9200000000-5b545d561d556921569e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Positive-QTOF	splash10-066r-9000000000-1066f1df0a1693fc2142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Negative-QTOF	splash10-0udi-1490000000-c2aaf64212915bdcbdda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Negative-QTOF	splash10-0udi-3920000000-7a984162c6465c4fb8f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Negative-QTOF	splash10-0ftu-7900000000-c2e5bb3e956a8de74016	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Negative-QTOF	splash10-0udj-6960000000-00a5a97830074bb769d5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Negative-QTOF	splash10-00kb-6900000000-bdce7a42f4a78eade5cf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Negative-QTOF	splash10-0fdt-7900000000-5e8eb38dcf202d9f23f0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Positive-QTOF	splash10-001r-9400000000-ac6d83fbce8d81740149	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Positive-QTOF	splash10-001i-9100000000-681c402e5762c462151b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Positive-QTOF	splash10-05o9-9300000000-a3f59c66178618522b5b	2021-09-25	Wishart 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

FDB002293

KNApSAcK ID

Not Available

Chemspider ID

490773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

564550

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1030571

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 Linalyl hexanoate (HMDB0030429)

MOL for HMDB0030429 (Linalyl hexanoate)

3D MOL for HMDB0030429 (Linalyl hexanoate)

3D SDF for HMDB0030429 (Linalyl hexanoate)

3D-SDF for HMDB0030429 (Linalyl hexanoate)

PDB for HMDB0030429 (Linalyl hexanoate)

3D PDB for HMDB0030429 (Linalyl hexanoate)

SMILES for HMDB0030429 (Linalyl hexanoate)

INCHI for HMDB0030429 (Linalyl hexanoate)

Structure for HMDB0030429 (Linalyl hexanoate)

3D Structure for HMDB0030429 (Linalyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra