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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:47:28 UTC

Update Date

2023-02-21 17:21:33 UTC

HMDB ID

HMDB0032051

Secondary Accession Numbers

HMDB32051

Metabolite Identification

Common Name

alpha-Terpineol acetate

Description

alpha-Terpineol acetate, also known as a-terpineol acetic acid or p-menth-1-en-8-yl acetate, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. alpha-Terpineol acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0032051
     RDKit          3D
alpha-Terpineol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.7910    0.2205   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.3188   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -1.5514   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.5158   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.1328    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.4367    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.6127    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.6537   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.1882   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.4027   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.1562    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.4105    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.3725    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.2455    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.8154   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    0.7895   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.6452   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.7681    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    2.2308    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.3526    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.7020    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -0.1591    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.3952    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.5201   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.2949   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    1.1582   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.8038   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.1078   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -0.5577    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.8703    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.0229    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.4535    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -2.2058    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.5559    1.7560 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0032051
     RDKit          3D
alpha-Terpineol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.7910    0.2205   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.3188   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -1.5514   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.5158   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.1328    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.4367    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.6127    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.6537   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.1882   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.4027   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.1562    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.4105    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.3725    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.2455    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.8154   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    0.7895   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.6452   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.7681    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    2.2308    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.3526    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.7020    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -0.1591    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.3952    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.5201   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.2949   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    1.1582   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.8038   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.1078   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -0.5577    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.8703    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.0229    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.4535    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -2.2058    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.5559    1.7560 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    5    6                                                  
CONECT   10    2   13   14                                                  
CONECT   11    7    8   12                                                  
CONECT   12    3    4   11   14                                             
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032051
HETATM    1  C1  UNL     1      -3.791   0.221  -2.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.853  -0.319  -1.308  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.743  -1.551  -1.115  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.096   0.516  -0.532  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.202   0.133   0.458  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.639   1.437   1.053  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.815  -0.613   1.596  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.050  -0.654  -0.182  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.651   0.188  -1.184  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.085   0.403  -0.966  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.716   0.156   0.164  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.196   0.410   0.289  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.965  -0.372   1.323  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.858  -1.246   0.866  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.245   0.815  -3.113  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.604   0.790  -1.863  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.272  -0.645  -2.854  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.278   1.768   0.576  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.398   2.231   0.905  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.538   1.353   2.165  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.873  -1.702   1.448  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.825  -0.159   1.782  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.228  -0.395   2.513  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.511  -1.520  -0.697  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.560  -0.295  -2.208  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.092   1.158  -1.342  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.638   0.804  -1.843  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.540   1.108  -0.499  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.757  -0.558   0.266  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.431   0.870   1.267  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.654  -1.023   1.939  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.670   0.453   2.005  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.324  -2.206   0.493  1.00  0.00           H  
HETATM   34  H20 UNL     1       0.267  -1.556   1.756  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   18   19   20
CONECT    7   21   22   23
CONECT    8    9   14   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   14   31   32
CONECT   14   33   34
END

HMDB0032051
     RDKit          3D
alpha-Terpineol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.7910    0.2205   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.3188   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -1.5514   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.5158   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.1328    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.4367    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.6127    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.6537   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.1882   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.4027   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.1562    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.4105    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.3725    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.2455    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.8154   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    0.7895   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.6452   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.7681    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    2.2308    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.3526    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.7020    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -0.1591    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.3952    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.5201   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.2949   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    1.1582   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.8038   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.1078   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -0.5577    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.8703    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.0229    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.4535    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -2.2058    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.5559    1.7560 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Menth-1-en-8-yl acetate	Kegg
p-Menth-1-en-8-yl acetic acid	Generator
a-Terpineol acetate	Generator
a-Terpineol acetic acid	Generator
alpha-Terpineol acetic acid	Generator
Α-terpineol acetate	Generator
Α-terpineol acetic acid	Generator
FEMA 3047	HMDB
a-Terpinyl acetate	Generator
a-Terpinyl acetic acid	Generator
alpha-Terpinyl acetic acid	Generator
Α-terpinyl acetate	Generator
Α-terpinyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

Traditional Name

α-terpinyl acetate

CAS Registry Number

10581-37-0

SMILES

CC(=O)OC(C)(C)C1CCC(C)=CC1

InChI Identifier

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

InChI Key

IGODOXYLBBXFDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
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

p-menthane monoterpenoid (CHEBI:32320 )
Menthane monoterpenoids (C12300 )
Cyclic monoterpenes (C12300 )
Menthane monoterpenoids (LMPR0102090045 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: None)

Route of exposure

Enteral

Ingestion (HMDB: None)

Source

Exogenous

Exogenous (HMDB: None)

Food

Food (HMDB: None)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)
Cardamom (FooDB: FOOD00074)

Herb

Hyssop (FooDB: FOOD00089)

Endogenous

Endogenous (HMDB: None)

Plant

Plant (HMDB: None)

Animal

Animal (HMDB: None)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: None)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: None)

Lipid metabolism pathway (HMDB: None)

Cellular process

Cell signaling (HMDB: None)

Biochemical process

Lipid transport (HMDB: None)

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.00 °C. @ 2.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.184 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	4.32	ALOGPS
logP	2.62	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	3	ChemAxon
Refractivity	57.61 m³·mol⁻¹	ChemAxon
Polarizability	23.05 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]+	145.624	31661259
DarkChem	[M-H]-	141.835	31661259
DeepCCS	[M+H]+	145.412	30932474
DeepCCS	[M-H]-	143.054	30932474
DeepCCS	[M-2H]-	177.893	30932474
DeepCCS	[M+Na]+	152.493	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.3	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.9 minutes	32390414
Predicted by Siyang on May 30, 2022	16.425 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2383.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	492.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	282.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	711.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	778.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1353.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1308.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	504.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Terpineol acetate	CC(=O)OC(C)(C)C1CCC(C)=CC1	1657.8	Standard polar	33892256
alpha-Terpineol acetate	CC(=O)OC(C)(C)C1CCC(C)=CC1	1328.0	Standard non polar	33892256
alpha-Terpineol acetate	CC(=O)OC(C)(C)C1CCC(C)=CC1	1319.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - alpha-Terpineol acetate EI-B (Non-derivatized)	splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha-Terpineol acetate EI-B (Non-derivatized)	splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Terpineol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-b8293aa3446037e3fc50	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Terpineol 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-Terpineol acetate 10V, Positive-QTOF	splash10-0002-1900000000-3882c1dcf928825bf3ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Positive-QTOF	splash10-052k-6900000000-b4a6d18cb758c8c91aa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Positive-QTOF	splash10-1010-9300000000-257ef5e703a03c85b0b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Negative-QTOF	splash10-0002-1900000000-5359896272e433550068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Negative-QTOF	splash10-0udj-3900000000-5a9af9efd8065cc02e7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Negative-QTOF	splash10-000i-7900000000-143c587d14b196b024ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Positive-QTOF	splash10-000i-6900000000-6c4255f51fb20737cf52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Positive-QTOF	splash10-001u-9300000000-406d5fb45faab3d92142	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Positive-QTOF	splash10-0006-9100000000-04361680a71103d6a965	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Negative-QTOF	splash10-000i-1900000000-94fa9d6a65fb7d565891	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Negative-QTOF	splash10-052r-3900000000-37fb80ce31389d8421e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Negative-QTOF	splash10-0a4l-9500000000-5a05b8a2e1912b54660b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

111037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1051211

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-Terpineol acetate (HMDB0032051)

MOL for HMDB0032051 (alpha-Terpineol acetate)

3D MOL for HMDB0032051 (alpha-Terpineol acetate)

3D SDF for HMDB0032051 (alpha-Terpineol acetate)

3D-SDF for HMDB0032051 (alpha-Terpineol acetate)

PDB for HMDB0032051 (alpha-Terpineol acetate)

3D PDB for HMDB0032051 (alpha-Terpineol acetate)

SMILES for HMDB0032051 (alpha-Terpineol acetate)

INCHI for HMDB0032051 (alpha-Terpineol acetate)

Structure for HMDB0032051 (alpha-Terpineol acetate)

3D Structure for HMDB0032051 (alpha-Terpineol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra