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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:06:59 UTC

Update Date

2023-02-21 17:25:01 UTC

HMDB ID

HMDB0036048

Secondary Accession Numbers

HMDB36048

Metabolite Identification

Common Name

Artemisia alcohol acetate

Description

Artemisia alcohol acetate 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 Artemisia alcohol acetate.

Structure

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

HMDB0036048
     RDKit          3D
Artemisia alcohol acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.3764   -2.5879   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.7811   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.3770   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.0743    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.4586   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.1263   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.6464    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.0255    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8029    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.7026   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.4946    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.4988   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    3.9052   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.1749   -1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.2016    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -3.6267   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.1681   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8018    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.9188    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0038    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5001   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    0.1097   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.4836   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.0705   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -0.9156    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.7960    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.2774    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.8485    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.1617   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4182   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.5915   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    4.2641   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    4.4823   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    3.9897    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HMDB0036048
     RDKit          3D
Artemisia alcohol acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.3764   -2.5879   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.7811   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.3770   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.0743    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.4586   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.1263   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.6464    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.0255    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8029    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.7026   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.4946    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.4988   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    3.9052   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.1749   -1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.2016    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -3.6267   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.1681   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8018    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.9188    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0038    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5001   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    0.1097   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.4836   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.0705   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -0.9156    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.7960    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.2774    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.8485    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.1617   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4182   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.5915   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    4.2641   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    4.4823   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    3.9897    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7    1   12                                                       
CONECT    8    9   11                                                       
CONECT    9    2    3    8                                                  
CONECT   10    4   13   14                                                  
CONECT   11    8   12   14                                                  
CONECT   12    5    6    7   11                                             
CONECT   13   10                                                            
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0036048
HETATM    1  C1  UNL     1      -2.376  -2.588  -0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.493  -1.781  -0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.414  -0.377  -0.191  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.081  -0.074   1.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.112   0.459  -1.266  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.037   0.126  -0.169  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.854  -0.646   0.785  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.102  -1.026   0.555  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.857  -1.803   1.570  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.818  -0.703  -0.715  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.043   1.495   0.186  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.280   2.499  -0.711  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.178   3.905  -0.287  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.646   2.175  -1.848  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.065  -2.202   0.732  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.420  -3.627  -0.339  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.822  -2.168  -1.334  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.803  -0.802   1.910  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.722   0.919   1.481  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.175   0.004   0.974  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.140   1.500  -0.876  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.158   0.110  -1.406  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.529   0.484  -2.195  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.380   0.071  -1.211  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.398  -0.916   1.729  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.933  -1.796   1.415  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.677  -1.277   2.552  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.497  -2.848   1.662  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.417   0.162  -1.239  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.866  -0.418  -0.404  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.922  -1.591  -1.353  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.206   4.264  -0.078  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.298   4.482  -1.085  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.415   3.990   0.649  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5    6
CONECT    4   18   19   20
CONECT    5   21   22   23
CONECT    6    7   11   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END

HMDB0036048
     RDKit          3D
Artemisia alcohol acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.3764   -2.5879   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.7811   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.3770   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.0743    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.4586   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.1263   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.6464    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.0255    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8029    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.7026   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.4946    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.4988   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    3.9052   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.1749   -1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.2016    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -3.6267   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.1681   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8018    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.9188    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0038    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5001   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    0.1097   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.4836   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.0705   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -0.9156    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.7960    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.2774    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.8485    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.1617   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4182   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.5915   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    4.2641   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    4.4823   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    3.9897    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Artemisia alcohol acetic acid	Generator
Acetic ester OF L-beta-artemisia alcohol	HMDB
Artemisia acetate	HMDB
Artemisia alcohol, acetate	HMDB
Artemisyl acetate	HMDB
3,3,6-Trimethylhepta-1,5-dien-4-yl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

3,3,6-trimethylhepta-1,5-dien-4-yl acetate

Traditional Name

3,3,6-trimethylhepta-1,5-dien-4-yl acetate

CAS Registry Number

3465-88-1

SMILES

CC(C)=CC(OC(C)=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3

InChI Key

NGIKFWJEQGLTBM-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 acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036048)

Exogenous

Food

Food (HMDB: HMDB0036048)

Exogenous (HMDB: HMDB0036048)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036048)

Role

Biological role

Energy source (HMDB: HMDB0036048)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036048)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	241.00 to 242.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	9.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.571 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.11	ChemAxon
logS	-3.4	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	5	ChemAxon
Refractivity	58.99 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	0	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]+	148.725	31661259
DarkChem	[M-H]-	145.204	31661259
DeepCCS	[M+H]+	146.65	30932474
DeepCCS	[M-H]-	144.292	30932474
DeepCCS	[M-2H]-	179.015	30932474
DeepCCS	[M+Na]+	153.615	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artemisia alcohol acetate	CC(C)=CC(OC(C)=O)C(C)(C)C=C	1472.4	Standard polar	33892256
Artemisia alcohol acetate	CC(C)=CC(OC(C)=O)C(C)(C)C=C	1200.8	Standard non polar	33892256
Artemisia alcohol acetate	CC(C)=CC(OC(C)=O)C(C)(C)C=C	1211.0	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 - Artemisia alcohol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9200000000-88f9716a4b20dd8c669a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artemisia alcohol 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 - Artemisia alcohol acetate 10V, Positive-QTOF	splash10-0002-1900000000-fa6cf111710b6d94ab9a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Positive-QTOF	splash10-052u-3900000000-53e31d5962b365dce67f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Positive-QTOF	splash10-014i-9300000000-26b764bf3b5fba1941f7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Negative-QTOF	splash10-0f6t-1900000000-55e1e0b5060208747c06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Negative-QTOF	splash10-0zfs-3900000000-3c2167ac75f1680db9ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Negative-QTOF	splash10-0a6r-9600000000-eb68384be0797e183391	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Positive-QTOF	splash10-02ta-9600000000-6cf1f17553a0416f816c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Positive-QTOF	splash10-014i-9000000000-6abefedd66405caacb34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Positive-QTOF	splash10-014i-9000000000-da8f049ea5a84e095107	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Negative-QTOF	splash10-0a4i-9100000000-55574c665fe027ad55d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-b7a2d229eead1b923efe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-0fe26019dec0f2b94f24	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

FDB014870

KNApSAcK ID

C00054419

Chemspider ID

457167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524254

PDB ID

Not Available

ChEBI ID

172059

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1053751

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 Artemisia alcohol acetate (HMDB0036048)

MOL for HMDB0036048 (Artemisia alcohol acetate)

3D MOL for HMDB0036048 (Artemisia alcohol acetate)

3D SDF for HMDB0036048 (Artemisia alcohol acetate)

3D-SDF for HMDB0036048 (Artemisia alcohol acetate)

PDB for HMDB0036048 (Artemisia alcohol acetate)

3D PDB for HMDB0036048 (Artemisia alcohol acetate)

SMILES for HMDB0036048 (Artemisia alcohol acetate)

INCHI for HMDB0036048 (Artemisia alcohol acetate)

Structure for HMDB0036048 (Artemisia alcohol acetate)

3D Structure for HMDB0036048 (Artemisia alcohol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra