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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:15:44 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094671

Secondary Accession Numbers

HMDB94671

Metabolite Identification

Common Name

Heptyl cyclohexane carboxylic acid

Description

Heptyl cyclohexane carboxylic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Heptyl cyclohexane carboxylic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. Heptyl cyclohexane carboxylic acid can be found in feces.

Structure

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

HMDB0094671
     RDKit          3D
Heptyl cyclohexane carboxylic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    7.2412    0.3313   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2456   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -0.1144    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -0.2085   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.5852    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.6799    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.6092   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    0.3982   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.2547   -1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    0.3501    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.1550   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.3157    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.1600   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615   -0.0755    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -1.3090   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.1020    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.1082   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    1.3647    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.3964    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.2007   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.5492   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.0677    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.6614    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.7882   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -0.9309   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.1105    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.5884    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.4402   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.9720    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.4720    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.8847   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.0901   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.1505    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.2967   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.0851   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    2.0249   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -0.2327   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.1168    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.0609    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -1.7678   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -1.1360    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv1652308011704152D          

 16 16  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094671

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3

> <INCHI_KEY>
TXWXLLMVRVKQSO-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40458719085517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclohexyl octanoate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.645198045333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041497883564019

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.05890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0094671
     RDKit          3D
Heptyl cyclohexane carboxylic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    7.2412    0.3313   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2456   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -0.1144    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -0.2085   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.5852    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.6799    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.6092   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    0.3982   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.2547   -1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    0.3501    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.1550   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.3157    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.1600   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615   -0.0755    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -1.3090   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.1020    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.1082   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    1.3647    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.3964    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.2007   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.5492   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.0677    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.6614    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.7882   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -0.9309   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.1105    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.5884    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.4402   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.9720    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.4720    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.8847   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.0901   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.1505    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.2967   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.0851   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    2.0249   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -0.2327   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.1168    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.0609    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -1.7678   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -1.1360    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   10   11   16                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0094671
HETATM    1  C1  UNL     1       7.241   0.331  -0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.838   0.246  -0.904  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.858  -0.114   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.448  -0.209  -0.331  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.505  -0.585   0.787  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.081  -0.680   0.300  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.562   0.609  -0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.835   0.398  -0.709  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.114   0.255  -1.919  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.904   0.350   0.207  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.197   0.155  -0.305  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.044   1.316   0.160  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.391   1.160  -0.509  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.061  -0.076   0.034  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.224  -1.309  -0.078  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.778  -1.102   0.279  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.956   0.108  -1.136  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.429   1.365   0.037  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.343  -0.396   0.524  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.590   1.201  -1.379  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.847  -0.549  -1.690  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.187  -1.068   0.665  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.907   0.661   0.988  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.146   0.788  -0.706  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.388  -0.931  -1.176  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.611   0.111   1.632  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.796  -1.588   1.154  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.983  -1.440  -0.480  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.463  -0.972   1.166  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.647   1.472   0.451  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.162   0.885  -1.139  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.209   0.090  -1.411  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.230   1.150   1.254  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.581   2.297  -0.058  1.00  0.00           H  
HETATM   35  H19 UNL     1      -5.213   1.085  -1.589  1.00  0.00           H  
HETATM   36  H20 UNL     1      -6.069   2.025  -0.255  1.00  0.00           H  
HETATM   37  H21 UNL     1      -6.976  -0.233  -0.574  1.00  0.00           H  
HETATM   38  H22 UNL     1      -6.420   0.117   1.062  1.00  0.00           H  
HETATM   39  H23 UNL     1      -5.632  -2.061   0.627  1.00  0.00           H  
HETATM   40  H24 UNL     1      -5.328  -1.768  -1.103  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.215  -1.958  -0.200  1.00  0.00           H  
HETATM   42  H26 UNL     1      -3.564  -1.136   1.350  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   16   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   41   42
END

HMDB0094671
     RDKit          3D
Heptyl cyclohexane carboxylic acid
 42 42  0  0  0  0  0  0  0  0999 V2000
    7.2412    0.3313   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.2456   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -0.1144    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -0.2085   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.5852    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.6799    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.6092   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    0.3982   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.2547   -1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    0.3501    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    0.1550   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.3157    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.1600   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615   -0.0755    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -1.3090   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.1020    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.1082   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    1.3647    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.3964    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.2007   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.5492   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.0677    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.6614    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.7882   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -0.9309   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.1105    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.5884    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.4402   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.9720    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.4720    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.8847   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.0901   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.1505    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.2967   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.0851   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    2.0249   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -0.2327   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.1168    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.0609    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -1.7678   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -1.1360    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptyl cyclohexane carboxylate	Generator
Cyclohexyl octanoic acid	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

cyclohexyl octanoate

Traditional Name

cyclohexyl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OC1CCCCC1

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3

InChI Key

TXWXLLMVRVKQSO-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

Not Available

Feces (PMID: 24922509)

Source

Exogenous

Exogenous (HMDB: HMDB0094671)

Process

Not Available

Role

Not Available

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
logP	5.23	ALOGPS
logP	4.65	ChemAxon
logS	-4.9	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	8	ChemAxon
Refractivity	66.06 m³·mol⁻¹	ChemAxon
Polarizability	28.4 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]+	156.715	31661259
DarkChem	[M-H]-	154.423	31661259
DeepCCS	[M+H]+	164.233	30932474
DeepCCS	[M-H]-	160.311	30932474
DeepCCS	[M-2H]-	197.683	30932474
DeepCCS	[M+Na]+	173.346	30932474
AllCCS	[M+H]+	158.6	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	161.8	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	161.8	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl cyclohexane carboxylic acid	CCCCCCCC(=O)OC1CCCCC1	1954.5	Standard polar	33892256
Heptyl cyclohexane carboxylic acid	CCCCCCCC(=O)OC1CCCCC1	1625.1	Standard non polar	33892256
Heptyl cyclohexane carboxylic acid	CCCCCCCC(=O)OC1CCCCC1	1649.1	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 - Heptyl cyclohexane carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-3b7ba049e3c8048516cc	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl cyclohexane carboxylic acid 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 - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOF	splash10-004i-4190000000-ba69c8571c5258f73252	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOF	splash10-002b-9320000000-33131ce2df1836d2f355	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOF	splash10-0002-9000000000-e1adfd8577837adbd164	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOF	splash10-004i-3590000000-1898c710dd794d0397ca	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOF	splash10-0fai-9600000000-63594e585db8fbca4ff0	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOF	splash10-0536-9000000000-abaad24f725bfb214fcb	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOF	splash10-0059-9210000000-6c6edf421bd58954e50e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOF	splash10-053r-9000000000-f660ef682d09e66abb69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOF	splash10-001i-9000000000-aab6e0e85775b9139bda	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOF	splash10-004i-0090000000-68f87a28ce63c0fa4cff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOF	splash10-004j-8790000000-b226b34697fdac617479	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOF	splash10-0002-9000000000-1ff2b3e218a39e5a581d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

200090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229794

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Heptyl cyclohexane carboxylic acid (HMDB0094671)

MOL for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

3D MOL for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

3D SDF for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

3D-SDF for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

PDB for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

3D PDB for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

SMILES for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

INCHI for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

Structure for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

3D Structure for HMDB0094671 (Heptyl cyclohexane carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra