MiMeDB: Showing metabocard for Terpinyl acetate (MMDBc0033717)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:15 UTC

Update Date

2024-04-30 20:15:49 UTC

Metabolite ID

MMDBc0033717

Metabolite Identification

Common Name

Terpinyl 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

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

Molecular Formula

C₁₂H₂₀O₂

Average Mass

196.286

Monoisotopic Mass

196.146329884

IUPAC Name

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

Traditional Name

α-terpinyl acetate

CAS Registry Number

80-26-2

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-b8293aa3446037e3fc50	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-3882c1dcf928825bf3ba	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052k-6900000000-b4a6d18cb758c8c91aa1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1010-9300000000-257ef5e703a03c85b0b1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-5359896272e433550068	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-3900000000-5a9af9efd8065cc02e7a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-7900000000-143c587d14b196b024ab	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6900000000-6c4255f51fb20737cf52	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001u-9300000000-406d5fb45faab3d92142	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-04361680a71103d6a965	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-94fa9d6a65fb7d565891	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-3900000000-37fb80ce31389d8421e1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9500000000-5a05b8a2e1912b54660b	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Shoot	Daucus carota	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Fruit essential oil	Elettaria cardamomum	FooDB	31437929
Plant	Shoot	Apium graveolens	FooDB	31437929
Plant	Shoot	Daucus carota ssp. sativus	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Essential oil	Hyssopus officinalis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	20809147

External Links

HMDB ID

HMDB0032051

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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