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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:04 UTC

Update Date

2023-02-21 17:28:46 UTC

HMDB ID

HMDB0041494

Secondary Accession Numbers

HMDB41494

Metabolite Identification

Common Name

(S)-Santolina acetate

Description

(S)-Santolina acetate, also known as (S)-santolina acetic acid, 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 a small amount of articles have been published on (S)-Santolina acetate.

Structure

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

HMDB0041494
     RDKit          3D
(S)-Santolina acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -0.4632    2.0257   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7561   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.3904   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.3435    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.4332    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -1.3143   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.4290    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0017    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.3950    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.9468    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.0265   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.2593   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.2184   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.5823    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    3.0095   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.2314   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.5730   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.3052   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.9740    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.8801   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.0517   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.6876   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.4403    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -1.2990    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.5301    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.4472    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.1183    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.6044    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.7621    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.9911    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.6292    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    0.7798   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -1.0170   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.4853   -2.4905 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
  4  5  2  3
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 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
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 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

HMDB0041494
     RDKit          3D
(S)-Santolina acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -0.4632    2.0257   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7561   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.3904   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.3435    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.4332    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -1.3143   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.4290    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0017    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.3950    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.9468    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.0265   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.2593   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.2184   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.5823    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    3.0095   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.2314   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.5730   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.3052   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.9740    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.8801   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.0517   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.6876   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.4403    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -1.2990    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.5301    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.4472    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.1183    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.6044    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.7621    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.9911    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.6292    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    0.7798   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -1.0170   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.4853   -2.4905 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
  4  5  2  3
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 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
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 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       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.160   0.000   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   11                                                       
CONECT    8    9   11                                                       
CONECT    9    2    3    8                                                  
CONECT   10    4   13   14                                                  
CONECT   11    7    8   12                                                  
CONECT   12    5    6   11   14                                             
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0041494
HETATM    1  C1  UNL     1      -0.463   2.026  -2.151  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.313   1.756  -0.866  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.423   0.390  -0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.568   0.343   0.658  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.613  -0.433   0.489  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.695  -1.314  -0.695  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.705  -0.429   1.479  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.889  -0.002   0.369  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.804  -1.395   0.951  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.145   0.947   1.509  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.878   0.026  -0.619  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.202  -0.259  -0.448  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.223  -0.218  -1.523  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.587  -0.582   0.708  1.00  0.00           O  
HETATM   15  H1  UNL     1      -0.382   3.010  -2.545  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.683   1.231  -2.884  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.100   2.573  -0.195  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.669  -0.305  -1.133  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.546   0.974   1.539  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.668  -1.880  -0.696  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.860  -2.052  -0.745  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.727  -0.688  -1.627  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.306  -0.440   2.531  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.383  -1.299   1.388  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.271   0.530   1.356  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.590  -1.447   1.749  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.108  -2.118   0.172  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.179  -1.604   1.389  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.345   0.762   2.268  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.247   1.991   1.220  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.093   0.629   2.034  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.728   0.780  -1.573  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.965  -1.017  -1.316  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.750  -0.485  -2.491  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    8   18
CONECT    4    5    5   19
CONECT    5    6    7
CONECT    6   20   21   22
CONECT    7   23   24   25
CONECT    8    9   10   11
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END

HMDB0041494
     RDKit          3D
(S)-Santolina acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -0.4632    2.0257   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7561   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.3904   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.3435    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.4332    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -1.3143   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.4290    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0017    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.3950    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.9468    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.0265   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.2593   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.2184   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.5823    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    3.0095   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.2314   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.5730   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.3052   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.9740    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.8801   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.0517   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.6876   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.4403    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -1.2990    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.5301    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.4472    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.1183    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.6044    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.7621    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.9911    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.6292    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    0.7798   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -1.0170   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.4853   -2.4905 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
  4  5  2  3
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 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
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 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
(S)-Santolina acetic acid	Generator
3-Ethenyl-2,5-dimethylhex-4-en-2-yl acetic acid	HMDB

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate

Traditional Name

3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate

CAS Registry Number

79507-88-3

SMILES

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

InChI Identifier

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

InChI Key

NHUKUXHBUOLLAY-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: HMDB0041494)

Exogenous

Food

Food (HMDB: HMDB0041494)

Exogenous (HMDB: HMDB0041494)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0041494)

Role

Biological role

Energy source (HMDB: HMDB0041494)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041494)

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	9.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	3.74	ALOGPS
logP	2.78	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	59.46 m³·mol⁻¹	ChemAxon
Polarizability	22.91 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]+	149.158	31661259
DarkChem	[M-H]-	145.446	31661259
DeepCCS	[M+H]+	146.875	30932474
DeepCCS	[M-H]-	144.156	30932474
DeepCCS	[M-2H]-	180.033	30932474
DeepCCS	[M+Na]+	155.571	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	150.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Santolina acetate	CC(C)=CC(C=C)C(C)(C)OC(C)=O	1500.6	Standard polar	33892256
(S)-Santolina acetate	CC(C)=CC(C=C)C(C)(C)OC(C)=O	1241.2	Standard non polar	33892256
(S)-Santolina acetate	CC(C)=CC(C=C)C(C)(C)OC(C)=O	1206.6	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 - (S)-Santolina acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-2a2c0e1cdbb49dbe811c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Santolina 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 - (S)-Santolina acetate 10V, Positive-QTOF	splash10-0002-0900000000-372a5c9605f190765afe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 20V, Positive-QTOF	splash10-052k-6900000000-c75d72c96c46bd4608a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 40V, Positive-QTOF	splash10-0a4r-9300000000-dc60b4f49d2da610769f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 10V, Negative-QTOF	splash10-0002-0900000000-303832b32d57dc8e4dd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 20V, Negative-QTOF	splash10-0zfs-4900000000-34c0436f57c4588fe4d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 40V, Negative-QTOF	splash10-052s-9700000000-36ff629190bea585d62d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 10V, Negative-QTOF	splash10-052r-4900000000-b6b9d4f844ecf7db65ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-214e3d1bf93bb2459338	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 40V, Negative-QTOF	splash10-0ar3-9000000000-2b18f1a5179d92acdcf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 10V, Positive-QTOF	splash10-08g1-5900000000-d6e9aab3c519d04ddb00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 20V, Positive-QTOF	splash10-0002-9000000000-5cbabc9aeeb955fffa9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Santolina acetate 40V, Positive-QTOF	splash10-002g-9100000000-9fe1f3a96757854b9d7b	2021-09-22	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

FDB021464

KNApSAcK ID

Not Available

Chemspider ID

10260614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21630872

PDB ID

Not Available

ChEBI ID

172061

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892891

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 (S)-Santolina acetate (HMDB0041494)

MOL for HMDB0041494 ((S)-Santolina acetate)

3D MOL for HMDB0041494 ((S)-Santolina acetate)

3D SDF for HMDB0041494 ((S)-Santolina acetate)

3D-SDF for HMDB0041494 ((S)-Santolina acetate)

PDB for HMDB0041494 ((S)-Santolina acetate)

3D PDB for HMDB0041494 ((S)-Santolina acetate)

SMILES for HMDB0041494 ((S)-Santolina acetate)

INCHI for HMDB0041494 ((S)-Santolina acetate)

Structure for HMDB0041494 ((S)-Santolina acetate)

3D Structure for HMDB0041494 ((S)-Santolina acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra