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 17:48:24 UTC

Update Date

2023-02-21 17:21:43 UTC

HMDB ID

HMDB0032193

Secondary Accession Numbers

HMDB32193

Metabolite Identification

Common Name

alpha-Campholene acetate

Description

alpha-Campholene acetate, also known as a-campholene acetic acid, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on alpha-Campholene acetate.

Structure

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

HMDB0032193
     RDKit          3D
alpha-Campholene acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4215    0.1713    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.2590   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.2510   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.6788    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.0949    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.0172    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -0.6217    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.0404    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.6667    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    0.1049    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.6870    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.3258   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.0516   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.7719   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    1.0093    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.6798    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.3771   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.3760    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.0429    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.9001    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.2104   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.5128   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.5729    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.1464    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.9952    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.3373   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.3813    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.8101    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.3754   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.7864   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.9468   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    2.0387    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    2.3653   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    2.0525   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END


  Mrv0541 02241215032D          

 14 14  0  0  0  0            999 V2000
   -0.1650   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.8966    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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032193

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCCC1CC=C(C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3

> <INCHI_KEY>
HBRWKAJTMKFEQR-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27501755221117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.4273837113333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993833836766292

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.65710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032193
     RDKit          3D
alpha-Campholene acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4215    0.1713    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.2590   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.2510   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.6788    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.0949    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.0172    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -0.6217    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.0404    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.6667    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    0.1049    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.6870    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.3258   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.0516   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.7719   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    1.0093    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.6798    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.3771   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.3760    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.0429    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.9001    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.2104   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.5128   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.5729    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.1464    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.9952    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.3373   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.3813    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.8101    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.3754   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.7864   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.9468   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    2.0387    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    2.3653   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    2.0525   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  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      -0.308  -1.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.231  -1.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.923  -3.232   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.077   3.079   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.155   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.155   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.231  -0.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.771   0.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.695  -0.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.771  -2.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.387  -3.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.771   1.077   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.463   2.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.695   3.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2                                                            
CONECT    4    5   13                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    4   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032193
HETATM    1  C1  UNL     1       5.422   0.171   0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.008  -0.259  -0.142  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.516  -0.251  -1.301  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.186  -0.679   0.887  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.852  -1.095   0.747  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.941  -0.017   0.176  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.440  -0.622   0.095  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.914  -1.040   1.458  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.347  -0.667   1.544  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.682   0.105   0.516  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.007   0.687   0.233  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.488   0.326  -0.370  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.915  -0.052  -1.772  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.120   1.772  -0.252  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.469   1.009   0.799  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.021  -0.680   0.526  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.881   0.377  -0.891  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.512  -1.376   1.789  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.756  -2.043   0.170  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.979   0.900   0.769  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.289   0.210  -0.834  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.363  -1.513  -0.562  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.329  -0.573   2.287  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.827  -2.146   1.610  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.996  -0.995   2.344  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.435   0.337  -0.738  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.738   0.381   1.015  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.998   1.810   0.261  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.027  -0.375  -2.362  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.405   0.786  -2.307  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.586  -0.947  -1.700  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.018   2.039   0.807  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.966   2.365  -0.662  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.232   2.052  -0.850  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   12   22
CONECT    8    9   23   24
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   11   26   27   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0032193
     RDKit          3D
alpha-Campholene acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4215    0.1713    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.2590   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.2510   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.6788    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.0949    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.0172    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -0.6217    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.0404    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.6667    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    0.1049    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.6870    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.3258   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.0516   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.7719   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    1.0093    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.6798    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.3771   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.3760    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.0429    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.9001    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.2104   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.5128   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.5729    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.1464    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.9952    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.3373   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.3813    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.8101    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.3754   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.7864   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.9468   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    2.0387    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    2.3653   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    2.0525   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Campholene acetate	Generator
a-Campholene acetic acid	Generator
alpha-Campholene acetic acid	Generator
Α-campholene acetate	Generator
Α-campholene acetic acid	Generator
1-Acetoxy-2-(2,2,3-trimethyl-3-cyclopentenyl)ethane	HMDB
2,2,3-Trimethyl-3-cyclopentene-1-ethanol acetate	HMDB
2,2,3-Trimethylcyclopent-3-ene-1-ethyl acetate	HMDB
2-(2,2,3-Trimethyl-3-cyclopentenyl)ethyl acetate	HMDB
3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, acetate	HMDB
alpha-Campholenyl acetate	HMDB
Campholene acetate	HMDB
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)ethyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate

Traditional Name

2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate

CAS Registry Number

1727-68-0

SMILES

CC(=O)OCCC1CC=C(C)C1(C)C

InChI Identifier

InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3

InChI Key

HBRWKAJTMKFEQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032193)

Source

Endogenous

Endogenous (HMDB: HMDB0032193)

Plant

Plant (HMDB: HMDB0032193)

Animal

Animal (HMDB: HMDB0032193)

Exogenous

Food

Food (HMDB: HMDB0032193)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032193)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032193)

Lipid metabolism pathway (HMDB: HMDB0032193)

Cellular process

Cell signaling (HMDB: HMDB0032193)

Biochemical process

Lipid transport (HMDB: HMDB0032193)

Role

Biological role

Energy source (HMDB: HMDB0032193)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032193)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032193)

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	0.17 g/L	ALOGPS
logP	4.09	ALOGPS
logP	2.43	ChemAxon
logS	-3.1	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	57.66 m³·mol⁻¹	ChemAxon
Polarizability	23.28 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]+	147.508	31661259
DarkChem	[M-H]-	142.491	31661259
DeepCCS	[M+H]+	148.541	30932474
DeepCCS	[M-H]-	146.183	30932474
DeepCCS	[M-2H]-	181.558	30932474
DeepCCS	[M+Na]+	156.157	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.5	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Campholene acetate	CC(=O)OCCC1CC=C(C)C1(C)C	1658.4	Standard polar	33892256
alpha-Campholene acetate	CC(=O)OCCC1CC=C(C)C1(C)C	1308.2	Standard non polar	33892256
alpha-Campholene acetate	CC(=O)OCCC1CC=C(C)C1(C)C	1366.2	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 - alpha-Campholene acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-807d66676d9ca111f60e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Campholene acetate 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 - alpha-Campholene acetate 10V, Positive-QTOF	splash10-0002-1900000000-e49a466536d4dd86b7b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 20V, Positive-QTOF	splash10-000i-4900000000-08f60b252dbda5b4f009	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 40V, Positive-QTOF	splash10-0uxu-9100000000-ef26c66adea15f5b8acb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 10V, Negative-QTOF	splash10-0002-3900000000-56739e7a8eae36843fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-a32d3a469d9df98dae68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 40V, Negative-QTOF	splash10-0a4l-9300000000-ae6e62ea093e89f8325b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 10V, Positive-QTOF	splash10-0a4i-2900000000-9c3ae11c163cd08f3df0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 20V, Positive-QTOF	splash10-052f-9300000000-884f5fa56a780d4ab0de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 40V, Positive-QTOF	splash10-0aou-9600000000-7c51491c39e9daf66749	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 10V, Negative-QTOF	splash10-0zfs-3900000000-adc70cb71a3855ca44cb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-9988e2f489e1b979d05d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Campholene acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-9e44a2b8bb984edc5aaa	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB009066

KNApSAcK ID

Not Available

Chemspider ID

55209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61270

PDB ID

Not Available

ChEBI ID

172065

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 alpha-Campholene acetate (HMDB0032193)

MOL for HMDB0032193 (alpha-Campholene acetate)

3D MOL for HMDB0032193 (alpha-Campholene acetate)

3D SDF for HMDB0032193 (alpha-Campholene acetate)

3D-SDF for HMDB0032193 (alpha-Campholene acetate)

PDB for HMDB0032193 (alpha-Campholene acetate)

3D PDB for HMDB0032193 (alpha-Campholene acetate)

SMILES for HMDB0032193 (alpha-Campholene acetate)

INCHI for HMDB0032193 (alpha-Campholene acetate)

Structure for HMDB0032193 (alpha-Campholene acetate)

3D Structure for HMDB0032193 (alpha-Campholene acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra