Showing metabocard for beta-Damascone (MMDBc0047767)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:42 UTC
Update Date2024-10-06 19:20:58 UTC
Metabolite IDMMDBc0047767
Metabolite Identification
Common Namebeta-Damascone
Descriptionbeta-Damascone is found in tea. beta-Damascone is a constituent of tea and rose oils.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923107ea70>


  Mrv0541 05061309122D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923107ea70>

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
Download

3D SDF for #<Metabolite:0x00007f923107ea70>


  Mrv0541 05061309122D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047767

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.31577956537342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.043525216333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253767276711182

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.899800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
damascone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923107ea70>

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
Download

PDB for #<Metabolite:0x00007f923107ea70>

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
Download

3D PDB for #<Metabolite:0x00007f923107ea70>

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
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SMILES for #<Metabolite:0x00007f923107ea70>

C\C=C\C(=O)C1=C(C)CCCC1(C)C
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INCHI for #<Metabolite:0x00007f923107ea70>

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+
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Synonyms
ValueSource
DamasconeHMDB
alpha-DamasconeHMDB
Molecular FormulaC13H20O
Average Mass192.2973
Monoisotopic Mass192.151415262
IUPAC Name(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
Traditional Namedamascone
CAS Registry NumberNot 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 KeyBGTBFNDXYDYBEY-FNORWQNLSA-N