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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:31 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035956

Secondary Accession Numbers

HMDB35956

Metabolite Identification

Common Name

Lumequoylacetone

Description

Lumequoylacetone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Lumequoylacetone has been detected, but not quantified in, herbs and spices. This could make lumequoylacetone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lumequoylacetone.

Structure

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


  Mrv0541 05061308482D          

 35 34  0  0  0  0            999 V2000
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    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035956
     RDKit          3D
Lumequoylacetone
 97 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308482D          

 35 34  0  0  0  0            999 V2000
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    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 24 23  1  0  0  0  0
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 27 26  1  0  0  0  0
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 30 29  1  0  0  0  0
 32  2  1  0  0  0  0
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 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035956

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10-

> <INCHI_KEY>
PYQSSJXHPITMSX-KHPPLWFESA-N

> <FORMULA>
C33H62O2

> <MOLECULAR_WEIGHT>
490.8442

> <EXACT_MASS>
490.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
67.78627703516388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(24Z)-tritriacont-24-ene-2,4-dione

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
12.670101922333334

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.06095585724443

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968942

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
156.06050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(24Z)-tritriacont-24-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035956
     RDKit          3D
Lumequoylacetone
 97 96  0  0  0  0  0  0  0  0999 V2000
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 34 97  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     -30.126  22.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.792  21.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.792  19.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -27.458  18.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -27.458  17.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -26.125  16.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -26.125  15.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -24.791  14.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.791  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.457  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.216  10.463   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   32                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   33                                                       
CONECT   31   32   33                                                       
CONECT   32    2   31   34                                                  
CONECT   33   30   31   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0035956
HETATM    1  C1  UNL     1      -9.211   3.927  -1.559  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.836   4.441  -1.646  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.753   3.817  -0.861  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.398   2.402  -1.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.457   1.391  -0.778  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.802   1.471   0.691  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.871   0.531   1.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.593  -0.931   0.976  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.461  -1.416   1.785  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.403  -2.002   1.297  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.123  -2.294  -0.120  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.857  -1.597  -0.524  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.693  -2.052   0.376  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.443  -3.488   0.245  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.455  -4.130   1.113  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.067  -3.682   1.145  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.723  -2.351   1.710  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.768  -2.106   1.594  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.525  -3.122   2.348  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.026  -2.904   2.330  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.546  -2.920   0.914  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.041  -2.737   0.875  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.550  -1.476   1.465  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.066  -0.213   0.807  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.596   1.020   1.431  1.00  0.00           C  
HETATM   26  C26 UNL     1       7.026   1.240   1.540  1.00  0.00           C  
HETATM   27  C27 UNL     1       7.932   1.351   0.392  1.00  0.00           C  
HETATM   28  C28 UNL     1       8.036   0.250  -0.583  1.00  0.00           C  
HETATM   29  C29 UNL     1       9.096   0.561  -1.601  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.745   1.773  -2.381  1.00  0.00           C  
HETATM   31  O1  UNL     1       7.675   2.344  -2.335  1.00  0.00           O  
HETATM   32  C31 UNL     1       9.767   2.372  -3.311  1.00  0.00           C  
HETATM   33  C32 UNL     1       9.210   3.564  -3.973  1.00  0.00           C  
HETATM   34  C33 UNL     1      10.122   4.336  -4.895  1.00  0.00           C  
HETATM   35  O2  UNL     1       8.067   3.907  -3.782  1.00  0.00           O  
HETATM   36  H1  UNL     1      -9.933   4.807  -1.572  1.00  0.00           H  
HETATM   37  H2  UNL     1      -9.415   3.293  -2.454  1.00  0.00           H  
HETATM   38  H3  UNL     1      -9.498   3.373  -0.661  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.520   4.516  -2.738  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.871   5.547  -1.355  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.784   4.406  -1.032  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.989   3.997   0.238  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.505   2.165  -0.457  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.087   2.316  -2.173  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.320   1.511  -1.446  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.055   0.369  -1.029  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.097   2.487   0.961  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.871   1.264   1.310  1.00  0.00           H  
HETATM   49  H14 UNL     1      -9.034   0.712   2.221  1.00  0.00           H  
HETATM   50  H15 UNL     1      -9.833   0.829   0.648  1.00  0.00           H  
HETATM   51  H16 UNL     1      -9.534  -1.458   1.370  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.537  -1.271  -0.062  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.531  -1.263   2.901  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.640  -2.316   2.053  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.018  -3.388  -0.343  1.00  0.00           H  
HETATM   56  H21 UNL     1      -6.926  -1.934  -0.814  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.923  -0.500  -0.374  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.575  -1.864  -1.561  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.873  -1.665   1.371  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.801  -1.440  -0.020  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.436  -4.074   0.285  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.176  -3.672  -0.866  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.417  -5.235   0.768  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.813  -4.171   2.201  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.463  -4.504   1.675  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.660  -3.792   0.081  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.305  -1.492   1.422  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.902  -2.436   2.859  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.970  -1.056   1.948  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.970  -2.153   0.480  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.179  -3.194   3.381  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.343  -4.136   1.877  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.476  -3.742   2.900  1.00  0.00           H  
HETATM   74  H39 UNL     1       3.200  -1.914   2.759  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.089  -2.084   0.352  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.288  -3.902   0.473  1.00  0.00           H  
HETATM   77  H42 UNL     1       5.516  -3.629   1.347  1.00  0.00           H  
HETATM   78  H43 UNL     1       5.389  -2.757  -0.196  1.00  0.00           H  
HETATM   79  H44 UNL     1       5.352  -1.488   2.557  1.00  0.00           H  
HETATM   80  H45 UNL     1       6.661  -1.492   1.373  1.00  0.00           H  
HETATM   81  H46 UNL     1       3.939  -0.205   1.045  1.00  0.00           H  
HETATM   82  H47 UNL     1       5.084  -0.312  -0.269  1.00  0.00           H  
HETATM   83  H48 UNL     1       5.115   1.908   0.957  1.00  0.00           H  
HETATM   84  H49 UNL     1       5.167   1.045   2.484  1.00  0.00           H  
HETATM   85  H50 UNL     1       7.148   2.226   2.120  1.00  0.00           H  
HETATM   86  H51 UNL     1       7.530   0.527   2.276  1.00  0.00           H  
HETATM   87  H52 UNL     1       9.014   1.480   0.786  1.00  0.00           H  
HETATM   88  H53 UNL     1       7.799   2.322  -0.151  1.00  0.00           H  
HETATM   89  H54 UNL     1       8.380  -0.666  -0.057  1.00  0.00           H  
HETATM   90  H55 UNL     1       7.115   0.068  -1.181  1.00  0.00           H  
HETATM   91  H56 UNL     1       9.242  -0.289  -2.312  1.00  0.00           H  
HETATM   92  H57 UNL     1      10.055   0.731  -1.019  1.00  0.00           H  
HETATM   93  H58 UNL     1       9.964   1.581  -4.080  1.00  0.00           H  
HETATM   94  H59 UNL     1      10.695   2.571  -2.728  1.00  0.00           H  
HETATM   95  H60 UNL     1      10.048   3.889  -5.899  1.00  0.00           H  
HETATM   96  H61 UNL     1       9.817   5.396  -4.876  1.00  0.00           H  
HETATM   97  H62 UNL     1      11.149   4.219  -4.462  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   10   53
CONECT   10   11   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   31   32
CONECT   32   33   93   94
CONECT   33   34   35   35
CONECT   34   95   96   97
END

HMDB0035956
     RDKit          3D
Lumequoylacetone
 97 96  0  0  0  0  0  0  0  0999 V2000
   -9.2108    3.9272   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356    4.4406   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.8170   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984    2.4022   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4567    1.3913   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.4712    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8708    0.5314    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930   -0.9305    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -1.4161    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -2.0024    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230   -2.2941   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -1.5967   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -2.0516    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -3.4882    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -4.1297    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -3.6824    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.3509    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -2.1056    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.1223    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -2.9043    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -2.9205    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.7366    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.4756    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.2128    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    1.0196    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    1.2401    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9316    1.3508    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    0.2501   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    0.5611   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    1.7733   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    2.3444   -2.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669    2.3724   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    3.5644   -3.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    4.3363   -4.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    3.9074   -3.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9334    4.8069   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4148    3.2933   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4982    3.3730   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5204    4.5157   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8714    5.5465   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    4.4061   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    3.9973    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    2.1649   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871    2.3158   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3203    1.5112   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.3691   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    2.4873    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.2644    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.7120    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8329    0.8290    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341   -1.4584    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369   -1.2713   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311   -1.2630    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -2.3159    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -3.3883   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258   -1.9344   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -0.5001   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.8645   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.6649    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.4401   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -4.0741    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.6715   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -5.2355    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -4.1708    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -4.5040    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -3.7925    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.4924    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.4362    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.0560    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.1530    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -3.1937    3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -4.1363    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -3.7417    2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.9143    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.0844    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -3.9024    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -3.6293    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -2.7575   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -1.4881    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -1.4921    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.2049    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -0.3123   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.9077    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    1.0453    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    2.2260    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.5272    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136    1.4800    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    2.3223   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -0.6663   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    0.0681   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421   -0.2888   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552    0.7310   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644    1.5805   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950    2.5710   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    3.8894   -5.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168    5.3964   -4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1490    4.2186   -4.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 34 95  1  0
 34 96  1  0
 34 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₂O₂

Average Molecular Weight

490.8442

Monoisotopic Molecular Weight

490.474981228

IUPAC Name

(24Z)-tritriacont-24-ene-2,4-dione

Traditional Name

(24Z)-tritriacont-24-ene-2,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O

InChI Identifier

InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10-

InChI Key

PYQSSJXHPITMSX-KHPPLWFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035956)

Cellular substructure

Membrane (HMDB: HMDB0035956)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035956)

Source

Exogenous

Food

Food (HMDB: HMDB0035956)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035956)

Not Available

Nutrient (HMDB: HMDB0035956)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.3	ALOGPS
logP	12.67	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	156.06 m³·mol⁻¹	ChemAxon
Polarizability	67.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.884	30932474
DeepCCS	[M-H]-	229.334	30932474
DeepCCS	[M-2H]-	263.532	30932474
DeepCCS	[M+Na]+	239.555	30932474
AllCCS	[M+H]+	240.7	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	242.2	32859911
AllCCS	[M+Na]+	242.6	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	232.4	32859911
AllCCS	[M+HCOO]-	237.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lumequoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O	3990.8	Standard polar	33892256
Lumequoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O	3663.7	Standard non polar	33892256
Lumequoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O	3632.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lumequoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	3875.3	Semi standard non polar	33892256
Lumequoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	3632.6	Standard non polar	33892256
Lumequoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	3826.9	Semi standard non polar	33892256
Lumequoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	3570.7	Standard non polar	33892256
Lumequoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	3884.2	Semi standard non polar	33892256
Lumequoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	3625.5	Standard non polar	33892256
Lumequoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	3816.4	Semi standard non polar	33892256
Lumequoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	3583.5	Standard non polar	33892256
Lumequoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3824.4	Semi standard non polar	33892256
Lumequoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3620.5	Standard non polar	33892256
Lumequoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	3920.5	Semi standard non polar	33892256
Lumequoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	3636.1	Standard non polar	33892256
Lumequoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3781.7	Semi standard non polar	33892256
Lumequoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3605.0	Standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	4094.1	Semi standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	3746.5	Standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	4048.5	Semi standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	3668.6	Standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	4115.8	Semi standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	3734.1	Standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	4067.4	Semi standard non polar	33892256
Lumequoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	3691.7	Standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4361.4	Semi standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3864.2	Standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4471.9	Semi standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3899.8	Standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4300.8	Semi standard non polar	33892256
Lumequoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3839.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lumequoylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9421200000-f2847204d9983f5b2a9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumequoylacetone 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 - Lumequoylacetone 10V, Positive-QTOF	splash10-006x-0000900000-bb7bc3b31e35cc765cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 20V, Positive-QTOF	splash10-00lu-2212900000-964cfde24d2437cbfa7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 40V, Positive-QTOF	splash10-05nf-6568900000-3cd7d5d7bfd0bb169efc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 10V, Negative-QTOF	splash10-000i-0000900000-34dd5ed4196a5ec88d83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 20V, Negative-QTOF	splash10-052r-4000900000-18590e0b17b8b896240f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 40V, Negative-QTOF	splash10-0a4i-9000300000-4fa0af9691dbcfd081d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 10V, Negative-QTOF	splash10-000i-2000900000-1fa74b4b3b2c80d52745	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 20V, Negative-QTOF	splash10-0a4r-9000400000-679ca1e1baa4d569718b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 40V, Negative-QTOF	splash10-0a4i-9000000000-d5f4968468506b4f53af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 10V, Positive-QTOF	splash10-0006-1000900000-f8a53d5e67446b12bbf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 20V, Positive-QTOF	splash10-0f6y-9302700000-538afe43e0f3247f1df9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumequoylacetone 40V, Positive-QTOF	splash10-0a4m-9100000000-e1a5948be7b4ba0e1b30	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014759

KNApSAcK ID

Not Available

Chemspider ID

30777153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15463587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Lumequoylacetone (HMDB0035956)

MOL for HMDB0035956 (Lumequoylacetone)

3D MOL for HMDB0035956 (Lumequoylacetone)

3D SDF for HMDB0035956 (Lumequoylacetone)

3D-SDF for HMDB0035956 (Lumequoylacetone)

PDB for HMDB0035956 (Lumequoylacetone)

3D PDB for HMDB0035956 (Lumequoylacetone)

SMILES for HMDB0035956 (Lumequoylacetone)

INCHI for HMDB0035956 (Lumequoylacetone)

Structure for HMDB0035956 (Lumequoylacetone)

3D Structure for HMDB0035956 (Lumequoylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra