Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:08 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031741

Secondary Accession Numbers

HMDB31741

Metabolite Identification

Common Name

Coniferan

Description

Coniferan belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Coniferan.

Structure

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

HMDB0031741
     RDKit          3D
Coniferan
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5484    2.2806    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5116   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.1150    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.5172   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.0301    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.7250   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.1342    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -3.0836   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -2.4371   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.2406    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2243   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.9878    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.8865   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.1934    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    1.6165   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    3.0045    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    2.8781   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.6380    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.1337   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.4597   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.0435    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.1919   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.2531   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.8202    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.0546    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.9350    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -0.8556   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -2.0331    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5681   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -3.6593   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -3.8424    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.1655   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.1298   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.7725    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.5298    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.2357   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    3.7996   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    3.7351    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.0353    1.2111 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
  3  5  1  0
  3  6  1  0
  6  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
 13 15  2  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END


  Mrv0541 05061306062D          

 15 15  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031741

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(C)C1CCCCC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3

> <INCHI_KEY>
YEVACTAGDANHRH-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.336556911121043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylbutan-2-yl)cyclohexyl acetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.562995246

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0032240133515025

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.124300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylbutan-2-yl)cyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031741
     RDKit          3D
Coniferan
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5484    2.2806    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5116   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.1150    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.5172   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.0301    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.7250   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.1342    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -3.0836   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -2.4371   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.2406    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2243   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.9878    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.8865   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.1934    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    1.6165   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    3.0045    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    2.8781   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.6380    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.1337   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.4597   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.0435    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.1919   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.2531   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.8202    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.0546    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.9350    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -0.8556   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -2.0331    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5681   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -3.6593   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -3.8424    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.1655   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.1298   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.7725    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.5298    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.2357   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    3.7996   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    3.7351    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.0353    1.2111 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
  3  5  1  0
  3  6  1  0
  6  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
 13 15  2  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    1   13                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    2   14   15                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   15                                                  
CONECT   13    3    4    5   11                                             
CONECT   14   10                                                            
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0031741
HETATM    1  C1  UNL     1      -2.548   2.281   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.322   1.512  -0.416  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.332   0.115   0.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.617  -0.517  -0.504  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.496   0.030   1.579  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.197  -0.725  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.363  -2.134   0.134  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.711  -3.084  -0.246  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.057  -2.437  -0.482  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.081  -1.241   0.445  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.176  -0.224  -0.322  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.443   0.988   0.268  1.00  0.00           O  
HETATM   13  C12 UNL     1       2.307   1.886  -0.390  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.591   3.193   0.253  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.839   1.617  -1.496  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.224   3.004   0.807  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.999   2.878  -0.788  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.295   1.638   0.549  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.467   2.134  -0.209  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.409   1.460  -1.542  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.200  -1.044   0.278  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.371  -1.192  -1.359  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.287   0.253  -0.933  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.114   0.820   1.997  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.488  -0.055   2.029  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.004  -0.935   1.787  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.425  -0.856  -1.536  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.379  -2.033   1.235  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.339  -2.568  -0.155  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.481  -3.659  -1.168  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.873  -3.842   0.550  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.842  -3.165  -0.294  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.094  -2.130  -1.547  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.056  -0.773   0.536  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.624  -1.530   1.384  1.00  0.00           H  
HETATM   36  H21 UNL     1       1.705  -0.236  -1.328  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.239   3.800  -0.384  1.00  0.00           H  
HETATM   38  H23 UNL     1       1.636   3.735   0.379  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.123   3.035   1.211  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5    6
CONECT    4   21   22   23
CONECT    5   24   25   26
CONECT    6    7   11   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   37   38   39
END

HMDB0031741
     RDKit          3D
Coniferan
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5484    2.2806    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5116   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.1150    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.5172   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.0301    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.7250   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.1342    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -3.0836   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -2.4371   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.2406    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2243   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.9878    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.8865   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.1934    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    1.6165   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    3.0045    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    2.8781   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.6380    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.1337   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.4597   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.0435    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.1919   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.2531   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.8202    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.0546    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.9350    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -0.8556   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -2.0331    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5681   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -3.6593   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -3.8424    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.1655   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.1298   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.7725    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.5298    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.2357   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    3.7996   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    3.7351    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.0353    1.2111 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
  3  5  1  0
  3  6  1  0
  6  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
 13 15  2  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,1-Dimethylpropyl)cyclohexyl acetate	HMDB
2-Tert-amylcyclohexylacetate	HMDB
2-Tert-pentylcyclohexyl acetate	HMDB
Amylcyclohexyl acetate (mixed isomers)	HMDB
Cyclohexanol, 2-(1,1-dimethylpropyl)-, 1-acetate	HMDB
Cyclohexanol, 2-(1,1-dimethylpropyl)-, acetate	HMDB
Cyclohexanol, 2-tert-pentyl-, acetate	HMDB
2-(2-Methylbutan-2-yl)cyclohexyl acetic acid	HMDB
Coniferan	MeSH

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Weight

212.3285

Monoisotopic Molecular Weight

212.177630012

IUPAC Name

2-(2-methylbutan-2-yl)cyclohexyl acetate

Traditional Name

2-(2-methylbutan-2-yl)cyclohexyl acetate

CAS Registry Number

67874-72-0

SMILES

CCC(C)(C)C1CCCCC1OC(C)=O

InChI Identifier

InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3

InChI Key

YEVACTAGDANHRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	239.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.770	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.33	ALOGPS
logP	3.56	ChemAxon
logS	-4.2	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	4	ChemAxon
Refractivity	61.12 m³·mol⁻¹	ChemAxon
Polarizability	25.34 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]+	150.043	31661259
DarkChem	[M-H]-	147.462	31661259
DeepCCS	[M+H]+	155.661	30932474
DeepCCS	[M-H]-	151.802	30932474
DeepCCS	[M-2H]-	189.042	30932474
DeepCCS	[M+Na]+	164.704	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coniferan	CCC(C)(C)C1CCCCC1OC(C)=O	1696.7	Standard polar	33892256
Coniferan	CCC(C)(C)C1CCCCC1OC(C)=O	1406.3	Standard non polar	33892256
Coniferan	CCC(C)(C)C1CCCCC1OC(C)=O	1424.5	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 - Coniferan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-4e9ec53d2c7f17ca09b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coniferan 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 - Coniferan 10V, Positive-QTOF	splash10-03di-2980000000-32ab271f20b35ebfe62d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 20V, Positive-QTOF	splash10-0h9r-9810000000-24c0ded44ef486cdc51f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 40V, Positive-QTOF	splash10-015i-9100000000-2068d6586e1dd5cb6162	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 10V, Negative-QTOF	splash10-03xr-1690000000-83eb5bd07c8f73f8b38a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 20V, Negative-QTOF	splash10-02t9-4930000000-888656d54edd1d84ad46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 40V, Negative-QTOF	splash10-0pvm-9600000000-539180f8641ecbfb480e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 10V, Positive-QTOF	splash10-03di-4590000000-74fa77eeea6fadc39ffb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 20V, Positive-QTOF	splash10-00di-9610000000-9b21c19732671995d3f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 40V, Positive-QTOF	splash10-001i-9000000000-0b5b7a701bd60da9a35b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 10V, Negative-QTOF	splash10-03di-2090000000-3aff8b580a088e9ef02a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 20V, Negative-QTOF	splash10-0aor-9420000000-962845bdec637423316b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferan 40V, Negative-QTOF	splash10-0a4l-9000000000-d54e01e757ab1eb06af7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB008410

KNApSAcK ID

Not Available

Chemspider ID

56046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62240

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009711

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Coniferan (HMDB0031741)

MOL for HMDB0031741 (Coniferan)

3D MOL for HMDB0031741 (Coniferan)

3D SDF for HMDB0031741 (Coniferan)

3D-SDF for HMDB0031741 (Coniferan)

PDB for HMDB0031741 (Coniferan)

3D PDB for HMDB0031741 (Coniferan)

SMILES for HMDB0031741 (Coniferan)

INCHI for HMDB0031741 (Coniferan)

Structure for HMDB0031741 (Coniferan)

3D Structure for HMDB0031741 (Coniferan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra