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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:53 UTC

Update Date

2020-02-26 21:43:27 UTC

HMDB ID

HMDB0029351

Secondary Accession Numbers

HMDB29351

Metabolite Identification

Common Name

Geranyl hexanoate

Description

Geranyl hexanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Geranyl hexanoate.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217112D          

 18 17  0  0  0  0            999 V2000
    3.5723    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029351

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

> <INCHI_KEY>
ARVSCQUZFFSNKF-QINSGFPZSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.756960139431207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.977750548333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043362495161395

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.76350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

https://cactus.nci.nih.gov/chemical/structure/CCCCCC(=O)OC%5CC=C(%5CC)CCC=C(C...
 OpenBabel09142113243D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:45})
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3302    0.8085   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    0.8490    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.0743   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.0339    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9572   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.9174    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.2219    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -1.6545   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.5669    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.4560    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -2.0111   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.8473   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.6632    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.4048   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574    1.7528   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    2.7606   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    2.6288   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    4.0517    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    1.4663   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153   -0.2111   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681    1.1416   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677    0.5159    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    1.8686    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    0.2588   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -1.0940   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.3669    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.9859    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.6242   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -1.9768   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.8888    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -0.5361    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -3.4600   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -3.4903   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -2.1941   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -3.4623   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -0.6821    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.4301    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.4238   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    0.1718   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    1.8879    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.6686   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    3.4347   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    2.6879   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    4.0207    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    4.8846    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    4.1838    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.668   3.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   1.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.003   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   3.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335   1.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   1.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334   1.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.384   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.335  -1.154   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.335  -2.696   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -3.466   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.334  -3.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -2.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.003  -3.466   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCC(=O)OC%5CC=C(%5CC)CCC=C(C... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1       7.330   0.808  -0.560  1.00  0.00           C  
HETATM    2  C   UNL     1       6.006   0.849   0.205  1.00  0.00           C  
HETATM    3  C   UNL     1       4.994  -0.074  -0.478  1.00  0.00           C  
HETATM    4  C   UNL     1       3.670  -0.034   0.287  1.00  0.00           C  
HETATM    5  C   UNL     1       2.659  -0.957  -0.395  1.00  0.00           C  
HETATM    6  C   UNL     1       1.354  -0.917   0.358  1.00  0.00           C  
HETATM    7  O   UNL     1       1.244  -0.222   1.340  1.00  0.00           O  
HETATM    8  O   UNL     1       0.314  -1.655  -0.062  1.00  0.00           O  
HETATM    9  C   UNL     1      -0.912  -1.567   0.713  1.00  0.00           C  
HETATM   10  C   UNL     1      -1.960  -2.456   0.096  1.00  0.00           C  
HETATM   11  C   UNL     1      -3.181  -2.011  -0.070  1.00  0.00           C  
HETATM   12  C   UNL     1      -4.194  -2.847  -0.809  1.00  0.00           C  
HETATM   13  C   UNL     1      -3.573  -0.663   0.478  1.00  0.00           C  
HETATM   14  C   UNL     1      -3.366   0.405  -0.597  1.00  0.00           C  
HETATM   15  C   UNL     1      -3.757   1.753  -0.049  1.00  0.00           C  
HETATM   16  C   UNL     1      -2.925   2.761  -0.132  1.00  0.00           C  
HETATM   17  C   UNL     1      -1.660   2.629  -0.941  1.00  0.00           C  
HETATM   18  C   UNL     1      -3.231   4.052   0.583  1.00  0.00           C  
HETATM   19  H   UNL     1       8.051   1.466  -0.074  1.00  0.00           H  
HETATM   20  H   UNL     1       7.715  -0.211  -0.566  1.00  0.00           H  
HETATM   21  H   UNL     1       7.168   1.142  -1.585  1.00  0.00           H  
HETATM   22  H   UNL     1       6.168   0.516   1.230  1.00  0.00           H  
HETATM   23  H   UNL     1       5.620   1.869   0.211  1.00  0.00           H  
HETATM   24  H   UNL     1       4.832   0.259  -1.503  1.00  0.00           H  
HETATM   25  H   UNL     1       5.380  -1.094  -0.483  1.00  0.00           H  
HETATM   26  H   UNL     1       3.832  -0.367   1.312  1.00  0.00           H  
HETATM   27  H   UNL     1       3.285   0.986   0.293  1.00  0.00           H  
HETATM   28  H   UNL     1       2.497  -0.624  -1.420  1.00  0.00           H  
HETATM   29  H   UNL     1       3.044  -1.977  -0.401  1.00  0.00           H  
HETATM   30  H   UNL     1      -0.719  -1.889   1.736  1.00  0.00           H  
HETATM   31  H   UNL     1      -1.266  -0.536   0.717  1.00  0.00           H  
HETATM   32  H   UNL     1      -1.705  -3.460  -0.210  1.00  0.00           H  
HETATM   33  H   UNL     1      -4.719  -3.490  -0.102  1.00  0.00           H  
HETATM   34  H   UNL     1      -4.910  -2.194  -1.307  1.00  0.00           H  
HETATM   35  H   UNL     1      -3.686  -3.462  -1.551  1.00  0.00           H  
HETATM   36  H   UNL     1      -4.622  -0.682   0.774  1.00  0.00           H  
HETATM   37  H   UNL     1      -2.955  -0.430   1.345  1.00  0.00           H  
HETATM   38  H   UNL     1      -2.317   0.424  -0.893  1.00  0.00           H  
HETATM   39  H   UNL     1      -3.984   0.172  -1.464  1.00  0.00           H  
HETATM   40  H   UNL     1      -4.725   1.888   0.412  1.00  0.00           H  
HETATM   41  H   UNL     1      -1.657   1.669  -1.456  1.00  0.00           H  
HETATM   42  H   UNL     1      -1.612   3.435  -1.673  1.00  0.00           H  
HETATM   43  H   UNL     1      -0.797   2.688  -0.278  1.00  0.00           H  
HETATM   44  H   UNL     1      -2.808   4.021   1.587  1.00  0.00           H  
HETATM   45  H   UNL     1      -2.796   4.885   0.031  1.00  0.00           H  
HETATM   46  H   UNL     1      -4.311   4.184   0.647  1.00  0.00           H  
CONECT    1    2   19   20   21                                       
CONECT    2    1    3   22   23                                       
CONECT    3    2    4   24   25                                       
CONECT    4    3    5   26   27                                       
CONECT    5    4    6   28   29                                       
CONECT    6    5    7    7    8                                       
CONECT    7    6    6                                                 
CONECT    8    6    9                                                 
CONECT    9    8   10   30   31                                       
CONECT   10    9   11   11   32                                       
CONECT   11   10   10   12   13                                       
CONECT   12   11   33   34   35                                       
CONECT   13   11   14   36   37                                       
CONECT   14   13   15   38   39                                       
CONECT   15   14   16   16   40                                       
CONECT   16   15   15   17   18                                       
CONECT   17   16   41   42   43                                       
CONECT   18   16   44   45   46                                       
CONECT   19    1                                                      
CONECT   20    1                                                      
CONECT   21    1                                                      
CONECT   22    2                                                      
CONECT   23    2                                                      
CONECT   24    3                                                      
CONECT   25    3                                                      
CONECT   26    4                                                      
CONECT   27    4                                                      
CONECT   28    5                                                      
CONECT   29    5                                                      
CONECT   30    9                                                      
CONECT   31    9                                                      
CONECT   32   10                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   13                                                      
CONECT   37   13                                                      
CONECT   38   14                                                      
CONECT   39   14                                                      
CONECT   40   15                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   18                                                      
CONECT   45   18                                                      
CONECT   46   18                                                      
MASTER        0    0    0    0    0    0    0    0   46    0   46    0
END

https://cactus.nci.nih.gov/chemical/structure/CCCCCC(=O)OC%5CC=C(%5CC)CCC=C(C...
 OpenBabel09142113243D
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$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
Geranyl hexanoic acid	Generator
(2E)-3,7-Dimethyl-2,6-octadienyl hexanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl hexanoate	HMDB
(e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoate	HMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acid	HMDB
3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-ol	HMDB
3,7-Dimethylocta-2,6-dien-1-yl ester(e)-hexanoic acid	HMDB
FEMA 2515	HMDB
Geranyl caproate	HMDB
Geranyl N-hexanoate	HMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Neryl caproate	HMDB
Neryl hexanoate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl hexanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoic acid	Generator

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

CAS Registry Number

10032-02-7

SMILES

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

InChI Identifier

InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

InChI Key

ARVSCQUZFFSNKF-QINSGFPZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
Acyclic monoterpenoid
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 Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010627 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	5.9	ALOGPS
logP	4.98	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7	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	78.76 m³·mol⁻¹	ChemAxon
Polarizability	31.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Collision Cross Sections

Name	Adduct	Type	Data Source	Value	Reference
DarkChem	[M+H]+	Predicted	Not Available	165.137	31661259
DarkChem	[M-H]-	Predicted	Not Available	163.884	31661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9100000000-14dc62fff3ebd1344615	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9100000000-14dc62fff3ebd1344615	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-9710000000-078c64f44658809006fd	2017-09-01	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-6890000000-b525fc40a381e625496d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-9400000000-100284476e9b34d01d78	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-f8516990d6c1fe74a824	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-6690000000-e2e8912f2dbb25d5077f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-5910000000-ffb60532bff1d0e2a35f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bd-9700000000-1b62b55a38eb09eb33ed	2017-09-01	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	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

FDB000412

KNApSAcK ID

Not Available

Chemspider ID

20122200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12571389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

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 Geranyl hexanoate (HMDB0029351)

MOL for HMDB0029351 (Geranyl hexanoate)

3D MOL for HMDB0029351 (Geranyl hexanoate)

3D SDF for HMDB0029351 (Geranyl hexanoate)

3D-SDF for HMDB0029351 (Geranyl hexanoate)

PDB for HMDB0029351 (Geranyl hexanoate)

3D PDB for HMDB0029351 (Geranyl hexanoate)

SMILES for HMDB0029351 (Geranyl hexanoate)

INCHI for HMDB0029351 (Geranyl hexanoate)

Structure for HMDB0029351 (Geranyl hexanoate)

3D Structure for HMDB0029351 (Geranyl hexanoate)

Collision Cross Sections

Retention Indices

Underivatized

Derivatized

GC-MS

LC-MS/MS