MiMeDB: Showing metabocard for beta-Damascone (MMDBc0047767)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:42 UTC

Update Date

2024-04-30 20:29:50 UTC

Metabolite ID

MMDBc0047767

Metabolite Identification

Common Name

beta-Damascone

Description

beta-Damascone is found in tea. beta-Damascone is a constituent of tea and rose oils.

Structure

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

HMDB0032541
     RDKit          3D
4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.9200    0.1520    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.5260    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.1516    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.4769    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.7552    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0301    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.1887   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.2625   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    1.6258   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.7026   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.3117    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.9946    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -2.2391    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.3383   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.1596    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    1.2637    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0554   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.5707    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.1704   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    2.5130    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    3.2264   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    2.1196   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.8061   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.6486   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.2962    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.2379   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.2442    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0924    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -3.0462    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.6417    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -1.9869    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.5148   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.6444   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.2253   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0032541
     RDKit          3D
4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.9200    0.1520    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.5260    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.1516    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.4769    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.7552    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0301    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.1887   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.2625   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    1.6258   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.7026   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.3117    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.9946    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -2.2391    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.3383   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.1596    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    1.2637    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0554   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.5707    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.1704   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    2.5130    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    3.2264   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    2.1196   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.8061   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.6486   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.2962    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.2379   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.2442    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0924    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -3.0462    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.6417    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -1.9869    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.5148   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.6444   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.2253   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    1    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   10                                                       
CONECT    9    6   13                                                       
CONECT   10    2    8   12                                                  
CONECT   11    7   12   14                                                  
CONECT   12   10   11   13                                                  
CONECT   13    3    4    9   12                                             
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032541
HETATM    1  C1  UNL     1       4.920   0.152   0.316  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.602  -0.526   0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.449   0.152   0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.172  -0.477   0.199  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.268  -1.755   0.494  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.164  -0.030   0.004  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.552   1.189  -0.313  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.486   2.262  -0.498  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.959   1.626  -0.529  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.018   0.703  -0.098  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.481  -0.312   0.883  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.328  -0.995   0.165  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.992  -2.239   0.910  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.791  -1.338  -1.223  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.612  -0.160   1.102  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.821   1.264   0.365  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.390  -0.055  -0.673  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.563  -1.571   0.610  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.618   1.170  -0.071  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.955   2.513   0.465  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.084   3.226  -0.751  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.117   2.120  -1.367  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.058   1.806  -1.634  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.074   2.649  -0.073  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.781   1.296   0.487  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.598   0.238  -0.932  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.117   0.244   1.760  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.203  -1.092   1.140  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.543  -3.046   0.318  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.016  -2.642   1.256  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.494  -1.987   1.856  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.610  -0.515  -1.918  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.870  -1.644  -1.145  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.241  -2.225  -1.633  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0032541
     RDKit          3D
4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.9200    0.1520    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.5260    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.1516    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.4769    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.7552    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0301    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.1887   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.2625   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    1.6258   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.7026   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.3117    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.9946    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -2.2391    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.3383   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.1596    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    1.2637    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0554   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.5707    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.1704   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    2.5130    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    3.2264   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    2.1196   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.8061   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.6486   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.2962    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.2379   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.2442    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0924    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -3.0462    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.6417    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -1.9869    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.5148   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.6444   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.2253   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

Synonyms

Value	Source
Damascone	HMDB
alpha-Damascone	HMDB

Molecular Formula

C₁₃H₂₀O

Average Mass

192.2973

Monoisotopic Mass

192.151415262

IUPAC Name

(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

Traditional Name

damascone

CAS Registry Number

Not Available

SMILES

C\C=C\C(=O)C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

InChI Key

BGTBFNDXYDYBEY-FNORWQNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.04	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.9 m³·mol⁻¹	ChemAxon
Polarizability	23.32 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gkc-4900000000-f43a30febb042e2a67c2	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	splash10-0006-1900000000-f4246e1a7a0324097f17	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr6-7900000000-64f2890bef8111d8879e	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-cd02edb59297970b0667	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-7aa0b052ddabf7a4ce02	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-3fcb681c59ac29a57e7b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kg7-4900000000-4dd3757fd6b10276e71a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3fd2c06baba7e6049d2f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-1d8e8b890d12d7183795	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-8900000000-5ce7f14d11529753693a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bc-0900000000-bc6e2f8dcbaa2f10a5e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-2900000000-8d3a7447fec3cb667010	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gl-8900000000-caab6f92a3aee373a59b	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

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

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032541

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010416

KNApSAcK ID

Not Available

Chemspider ID

4524302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5374527

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
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..

Showing metabocard for beta-Damascone (MMDBc0047767)

MOL for #<Metabolite:0x00007fecf058da38>

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Structure for #<Metabolite:0x00007fecf058da38>

3D Structure for #<Metabolite:0x00007fecf058da38>