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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:09 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037195

Secondary Accession Numbers

HMDB37195

Metabolite Identification

Common Name

2-Propenyl cyclohexanehexanoate

Description

2-Propenyl cyclohexanehexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Propenyl cyclohexanehexanoate.

Structure

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

HMDB0037195
     RDKit          3D
2-Propenyl cyclohexanehexanoate
 43 43  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.2032    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.9706    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.6780   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.2360   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.5080   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -1.7908   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.5143    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -2.0019    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.8353    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3646    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    0.0742    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    0.5380    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4932    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    0.2315    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.6717   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.4679   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9708   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    2.9989    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    2.4222    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1839    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.6119   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.3014   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -2.8969    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.3849   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.8177    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.6858   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0027    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.1979    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -1.1284    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.5415    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.6734   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.9588   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.4120    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -1.1833   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.0564    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    1.1359    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -0.4661    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.2204   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    1.3164   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.3746   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.5564   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.7656   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.0673   -1.9731 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 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
M  END


  Mrv0541 05061309372D          

 17 17  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037195

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)CCCCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-2-13-17-15(16)12-8-4-7-11-14-9-5-3-6-10-14/h2,14H,1,3-13H2

> <INCHI_KEY>
MMVNCZIEXUKMHF-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.685812769855815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 6-cyclohexylhexanoate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.734176525666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043324098087241

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 6-cyclohexylhexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037195
     RDKit          3D
2-Propenyl cyclohexanehexanoate
 43 43  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.2032    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.9706    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.6780   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.2360   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.5080   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -1.7908   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.5143    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -2.0019    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.8353    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3646    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    0.0742    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    0.5380    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4932    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    0.2315    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.6717   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.4679   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9708   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    2.9989    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    2.4222    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1839    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.6119   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.3014   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -2.8969    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.3849   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.8177    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.6858   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0027    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.1979    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -1.1284    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.5415    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.6734   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.9588   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.4120    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -1.1833   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.0564    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    1.1359    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -0.4661    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.2204   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    1.3164   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.3746   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.5564   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.7656   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.0673   -1.9731 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 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
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       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   13                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    2   17                                                       
CONECT   14    9   10   11                                                  
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037195
HETATM    1  C1  UNL     1       5.481   2.203   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.320   0.971   0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.302   0.678  -0.970  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.324  -0.236  -0.517  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.659  -1.508  -0.096  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.899  -1.791  -0.146  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.714  -2.514   0.386  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.308  -2.002   0.437  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.088  -0.835   1.342  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.342  -0.365   1.358  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.838   0.074   0.010  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.262   0.538   0.075  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.238  -0.493   0.545  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.577   0.231   0.730  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.081   0.672  -0.605  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.085   1.468  -1.398  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.686   0.971  -1.312  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.881   2.999   0.099  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.214   2.422   1.265  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.941   0.184   0.510  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.782   1.612  -1.234  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.833   0.301  -1.885  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.057  -2.897   1.389  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.730  -3.385  -0.302  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.594  -2.818   0.713  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.054  -1.686  -0.615  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.787   0.003   1.167  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.354  -1.198   2.381  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.972  -1.128   1.843  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.363   0.541   2.020  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.687  -0.673  -0.793  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.226   0.959  -0.285  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.315   1.412   0.742  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.418  -1.183  -0.331  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.957  -1.056   1.430  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.379   1.136   1.358  1.00  0.00           H  
HETATM   37  H20 UNL     1      -5.286  -0.466   1.173  1.00  0.00           H  
HETATM   38  H21 UNL     1      -5.470  -0.220  -1.179  1.00  0.00           H  
HETATM   39  H22 UNL     1      -5.970   1.316  -0.433  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.400   1.375  -2.480  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.192   2.556  -1.175  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.005   1.766  -1.682  1.00  0.00           H  
HETATM   43  H26 UNL     1      -2.571   0.067  -1.973  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   17   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   42   43
END

HMDB0037195
     RDKit          3D
2-Propenyl cyclohexanehexanoate
 43 43  0  0  0  0  0  0  0  0999 V2000
    5.4813    2.2032    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.9706    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.6780   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.2360   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.5080   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -1.7908   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.5143    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -2.0019    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.8353    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3646    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    0.0742    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    0.5380    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -0.4932    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    0.2315    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.6717   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.4679   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9708   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    2.9989    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    2.4222    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1839    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.6119   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.3014   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -2.8969    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.3849   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.8177    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.6858   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0027    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.1979    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -1.1284    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.5415    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.6734   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.9588   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.4120    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -1.1833   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.0564    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    1.1359    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -0.4661    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.2204   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    1.3164   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.3746   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.5564   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.7656   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.0673   -1.9731 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl cyclohexanehexanoic acid	Generator
2-Propen-1-yl cyclohexanecaproate	HMDB
Allyl 6-cyclohexanehexanoate	HMDB
Allyl cyclohexanecaproate	HMDB
Allyl cyclohexanehexanoate	HMDB
Allyl hexahydrophenylhexanoate	HMDB
Cyclohexanehexanoic acid, 2-propenyl ester	HMDB
Cyclohexanehexanoic acid, allyl ester	HMDB

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

IUPAC Name

prop-2-en-1-yl 6-cyclohexylhexanoate

Traditional Name

prop-2-en-1-yl 6-cyclohexylhexanoate

CAS Registry Number

7493-66-5

SMILES

C=CCOC(=O)CCCCCC1CCCCC1

InChI Identifier

InChI=1S/C15H26O2/c1-2-13-17-15(16)12-8-4-7-11-14-9-5-3-6-10-14/h2,14H,1,3-13H2

InChI Key

MMVNCZIEXUKMHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0037195)
Cell membrane (HMDB: HMDB0037195)

Biofluid or Excreta

Urine (HMDB: HMDB0037195)

Cellular substructure

Extracellular (HMDB: HMDB0037195)
Membrane (HMDB: HMDB0037195)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037195)

Source

Endogenous

Endogenous (HMDB: HMDB0037195)

Animal

Animal (HMDB: HMDB0037195)

Exogenous

Food

Food (HMDB: HMDB0037195)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037195)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037195)

Cellular process

Cell signaling (HMDB: HMDB0037195)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037195)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037195)

Nutrient

Nutrient (HMDB: HMDB0037195)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037195)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037195)

Physical Properties

State

Not Available

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	5.42	ALOGPS
logP	4.73	ChemAxon
logS	-5.6	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	9	ChemAxon
Refractivity	70.76 m³·mol⁻¹	ChemAxon
Polarizability	29.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	157.609	31661259
DarkChem	[M-H]-	157.39	31661259
DeepCCS	[M+H]+	158.549	30932474
DeepCCS	[M-H]-	155.824	30932474
DeepCCS	[M-2H]-	191.256	30932474
DeepCCS	[M+Na]+	166.687	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	163.8	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	164.9	32859911
AllCCS	[M+Na-2H]-	165.8	32859911
AllCCS	[M+HCOO]-	166.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl cyclohexanehexanoate	C=CCOC(=O)CCCCCC1CCCCC1	2088.4	Standard polar	33892256
2-Propenyl cyclohexanehexanoate	C=CCOC(=O)CCCCCC1CCCCC1	1702.8	Standard non polar	33892256
2-Propenyl cyclohexanehexanoate	C=CCOC(=O)CCCCCC1CCCCC1	1774.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl cyclohexanehexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8c-9800000000-6a5bf439453678bcd118	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl cyclohexanehexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl cyclohexanehexanoate 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 - 2-Propenyl cyclohexanehexanoate 10V, Positive-QTOF	splash10-000l-7790000000-c1ea6cdee75c52fcf50a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 20V, Positive-QTOF	splash10-0006-9300000000-a6e441f169603c5c7859	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 40V, Positive-QTOF	splash10-0006-9200000000-4e362354b1367255a6b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 10V, Negative-QTOF	splash10-002r-3980000000-40d7d7a78a68dce80614	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 20V, Negative-QTOF	splash10-002b-2910000000-6bd02a3fff8a83e9292c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 40V, Negative-QTOF	splash10-0kbo-9500000000-d2470117b935aa70f46d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 10V, Negative-QTOF	splash10-000j-0690000000-e9ab404ca31090c4541d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 20V, Negative-QTOF	splash10-004i-1920000000-01c83c934113e364bf45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 40V, Negative-QTOF	splash10-0avl-6900000000-1c23d175919a878576ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 10V, Positive-QTOF	splash10-001a-6950000000-551752fa13ffe12eaae9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 20V, Positive-QTOF	splash10-0595-9200000000-381d49578adf5bc6ba99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanehexanoate 40V, Positive-QTOF	splash10-053v-9200000000-5f6b4e562e3b1fd72bb2	2021-09-24	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

FDB016197

KNApSAcK ID

Not Available

Chemspider ID

55335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents 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 2-Propenyl cyclohexanehexanoate (HMDB0037195)

MOL for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

3D MOL for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

3D SDF for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

3D-SDF for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

PDB for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

3D PDB for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

SMILES for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

INCHI for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

Structure for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

3D Structure for HMDB0037195 (2-Propenyl cyclohexanehexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra