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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:34:26 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035565

Secondary Accession Numbers

HMDB35565

Metabolite Identification

Common Name

4,6-Tricosanedione

Description

4,6-Tricosanedione 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. 4,6-Tricosanedione has been detected, but not quantified in, fats and oils. This could make 4,6-tricosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,6-Tricosanedione.

Structure

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

HMDB0035565
     RDKit          3D
4,6-Tricosanedione
 69 68  0  0  0  0  0  0  0  0999 V2000
  -10.2806   -0.6011   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2344   -1.5454   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929   -0.8833   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.3621   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873    0.2856   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    0.8356   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.4992   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.7730   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.0861   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -0.5745    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.5209    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0021    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -0.9249    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.4950    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -0.6678    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.4512    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.0675    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.1760    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.9559   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.5030    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    0.5904    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    0.2867    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    0.0031    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    0.3456   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -0.3299   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5138   -1.1034    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0907   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    1.4354   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8686   -0.0433   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -1.4479   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -0.1062   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308332D          

 25 24  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035565

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h3-21H2,1-2H3

> <INCHI_KEY>
OSWNBDSFXXEWTJ-UHFFFAOYSA-N

> <FORMULA>
C23H44O2

> <MOLECULAR_WEIGHT>
352.5943

> <EXACT_MASS>
352.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58596065789608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosane-4,6-dione

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
8.842304110999999

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812658826134702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189081185467565

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
108.95979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosane-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035565
     RDKit          3D
4,6-Tricosanedione
 69 68  0  0  0  0  0  0  0  0999 V2000
  -10.2806   -0.6011   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2344   -1.5454   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929   -0.8833   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.3621   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873    0.2856   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3666    1.9559   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.5030    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8176    1.0844    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2463   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.5786   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.8648    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.8096    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.5050    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -2.2839    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.1736    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -1.3584    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.3147    3.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.3187    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.8324    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.4530    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -0.6837    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230    1.5771   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    2.5581    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    0.2937    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -1.1034    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0907   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    1.4354   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8686   -0.0433   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -1.4479   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -0.1062   -2.5890 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.859   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   19                                                       
CONECT    5    3    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   20                                                       
CONECT   19    4   22                                                       
CONECT   20   18   23                                                       
CONECT   21   22   23                                                       
CONECT   22   19   21   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0035565
HETATM    1  C1  UNL     1     -10.281  -0.601  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.234  -1.545  -0.290  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.893  -0.883  -0.142  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.326  -0.362  -1.442  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.987   0.286  -1.085  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.295   0.836  -2.266  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.018   1.499  -1.965  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.831   0.773  -1.502  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.874  -0.086  -0.298  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.453  -0.574   0.032  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.511   0.521   0.359  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.902   0.002   0.701  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.855  -0.925   1.858  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.122  -1.495   2.353  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.154  -0.668   2.979  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.798   0.451   2.260  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.482   0.068   0.980  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.099   1.176   0.272  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.367   1.956  -0.378  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.545   1.503   0.225  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.412   0.590   0.984  1.00  0.00           C  
HETATM   22  O2  UNL     1       7.134   0.287   2.122  1.00  0.00           O  
HETATM   23  C21 UNL     1       8.648   0.003   0.408  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.790   0.346  -1.062  1.00  0.00           C  
HETATM   25  C23 UNL     1      10.073  -0.330  -1.538  1.00  0.00           C  
HETATM   26  H1  UNL     1     -10.913  -1.058  -1.626  1.00  0.00           H  
HETATM   27  H2  UNL     1      -9.873   0.373  -1.152  1.00  0.00           H  
HETATM   28  H3  UNL     1     -10.989  -0.370   0.024  1.00  0.00           H  
HETATM   29  H4  UNL     1      -9.124  -2.348  -1.074  1.00  0.00           H  
HETATM   30  H5  UNL     1      -9.557  -1.984   0.654  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.165  -1.548   0.355  1.00  0.00           H  
HETATM   32  H7  UNL     1      -8.026  -0.005   0.556  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.121  -1.194  -2.118  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.948   0.446  -1.863  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.231   1.159  -0.380  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.391  -0.382  -0.493  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.940   1.533  -2.867  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.131  -0.028  -2.997  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.180   2.346  -1.197  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.671   2.126  -2.882  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.055   1.595  -1.279  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.384   0.157  -2.348  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.416  -1.055  -0.565  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.328   0.320   0.588  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.129  -1.216  -0.791  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.608  -1.231   0.928  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.818   1.084   1.286  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.356   1.246  -0.457  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.177  -0.579  -0.244  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.555   0.865   0.766  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.212  -1.810   1.510  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.217  -0.505   2.699  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.818  -2.284   3.135  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.537  -2.174   1.541  1.00  0.00           H  
HETATM   55  H30 UNL     1       4.012  -1.358   3.309  1.00  0.00           H  
HETATM   56  H31 UNL     1       2.775  -0.315   3.986  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.136   1.319   2.191  1.00  0.00           H  
HETATM   58  H33 UNL     1       4.598   0.832   3.003  1.00  0.00           H  
HETATM   59  H34 UNL     1       3.713  -0.453   0.344  1.00  0.00           H  
HETATM   60  H35 UNL     1       5.284  -0.684   1.209  1.00  0.00           H  
HETATM   61  H36 UNL     1       6.923   1.577  -0.812  1.00  0.00           H  
HETATM   62  H37 UNL     1       6.608   2.558   0.615  1.00  0.00           H  
HETATM   63  H38 UNL     1       9.567   0.294   0.951  1.00  0.00           H  
HETATM   64  H39 UNL     1       8.514  -1.103   0.455  1.00  0.00           H  
HETATM   65  H40 UNL     1       7.970  -0.091  -1.646  1.00  0.00           H  
HETATM   66  H41 UNL     1       8.932   1.435  -1.235  1.00  0.00           H  
HETATM   67  H42 UNL     1      10.869  -0.043  -0.818  1.00  0.00           H  
HETATM   68  H43 UNL     1       9.959  -1.448  -1.418  1.00  0.00           H  
HETATM   69  H44 UNL     1      10.304  -0.106  -2.589  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   21   61   62
CONECT   21   22   22   23
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   67   68   69
END

HMDB0035565
     RDKit          3D
4,6-Tricosanedione
 69 68  0  0  0  0  0  0  0  0999 V2000
  -10.2806   -0.6011   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2344   -1.5454   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929   -0.8833   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.3621   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873    0.2856   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    0.8356   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.4992   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.7730   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.0861   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -0.5745    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.5209    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0021    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -0.9249    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.4950    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -0.6678    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.4512    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.0675    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.1760    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.9559   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.5030    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    0.5904    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    0.2867    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    0.0031    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    0.3456   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -0.3299   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9133   -1.0582   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    0.3725   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9895   -0.3701    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1239   -2.3485   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5571   -1.9844    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648   -1.5481    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263   -0.0046    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206   -1.1938   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    0.4458   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.1594   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.3820   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    1.5331   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -0.0276   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    2.3462   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.1264   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.5950   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.1566   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.0547   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.3200    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.2162   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -1.2311    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.0844    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2463   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.5786   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.8648    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.8096    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.5050    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -2.2839    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.1736    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -1.3584    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.3147    3.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.3187    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.8324    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.4530    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -0.6837    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230    1.5771   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    2.5581    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    0.2937    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -1.1034    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0907   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    1.4354   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8686   -0.0433   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -1.4479   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -0.1062   -2.5890 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₄₄O₂

Average Molecular Weight

352.5943

Monoisotopic Molecular Weight

352.334130652

IUPAC Name

tricosane-4,6-dione

Traditional Name

tricosane-4,6-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI Identifier

InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h3-21H2,1-2H3

InChI Key

OSWNBDSFXXEWTJ-UHFFFAOYSA-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: HMDB0035565)

Cellular substructure

Membrane (HMDB: HMDB0035565)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035565)

Source

Exogenous

Food

Food (HMDB: HMDB0035565)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035565)

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	4.2e-05 g/L	ALOGPS
logP	8.42	ALOGPS
logP	8.84	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	7.81	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	20	ChemAxon
Refractivity	108.96 m³·mol⁻¹	ChemAxon
Polarizability	47.59 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]+	195.395	30932474
DeepCCS	[M-H]-	192.845	30932474
DeepCCS	[M-2H]-	226.048	30932474
DeepCCS	[M+Na]+	202.296	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	208.7	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Tricosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC	3066.6	Standard polar	33892256
4,6-Tricosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC	2553.3	Standard non polar	33892256
4,6-Tricosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC	2584.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6-Tricosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2750.2	Semi standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2660.5	Standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2740.6	Semi standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2679.3	Standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2738.9	Semi standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2706.3	Standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2747.8	Semi standard non polar	33892256
4,6-Tricosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2663.4	Standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2851.0	Semi standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2780.4	Standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2837.1	Semi standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2782.4	Standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2839.3	Semi standard non polar	33892256
4,6-Tricosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2752.6	Standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	3013.0	Semi standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2813.9	Standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2991.1	Semi standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2804.8	Standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2983.2	Semi standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2845.3	Standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	3012.5	Semi standard non polar	33892256
4,6-Tricosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	2814.0	Standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3381.3	Semi standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3088.7	Standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3319.6	Semi standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3092.2	Standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3363.6	Semi standard non polar	33892256
4,6-Tricosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3070.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Tricosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5963000000-aeedc161e7c664ca70e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Tricosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Tricosanedione 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 - 4,6-Tricosanedione 10V, Positive-QTOF	splash10-0udi-1019000000-36d6ad0b85143a2e72a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 20V, Positive-QTOF	splash10-0g4r-9362000000-1d43463508f14b642ab4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 40V, Positive-QTOF	splash10-0076-9370000000-fd8fa9f95935dc7f6979	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 10V, Negative-QTOF	splash10-0udi-0019000000-4c257da296ae94fd7b45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 20V, Negative-QTOF	splash10-0uxr-6259000000-bb06e36c11a11d07ef1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 40V, Negative-QTOF	splash10-0a5l-9121000000-0f968496d1571d926d8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 10V, Positive-QTOF	splash10-0udr-2019000000-255fd6cd336277ed20f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 20V, Positive-QTOF	splash10-0gbi-9416000000-7ea9a7066ec1e936c8dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-5d1289d5c970c4df2f97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 10V, Negative-QTOF	splash10-0udi-0009000000-bb913a081aefc31d7ec5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 20V, Negative-QTOF	splash10-0zj0-9214000000-1979de95bcd70ee97355	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Tricosanedione 40V, Negative-QTOF	splash10-0ap0-9010000000-3d8db8b20d02016e9e3c	2021-09-25	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

FDB014257

KNApSAcK ID

Not Available

Chemspider ID

30777127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91713154

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 4,6-Tricosanedione (HMDB0035565)

MOL for HMDB0035565 (4,6-Tricosanedione)

3D MOL for HMDB0035565 (4,6-Tricosanedione)

3D SDF for HMDB0035565 (4,6-Tricosanedione)

3D-SDF for HMDB0035565 (4,6-Tricosanedione)

PDB for HMDB0035565 (4,6-Tricosanedione)

3D PDB for HMDB0035565 (4,6-Tricosanedione)

SMILES for HMDB0035565 (4,6-Tricosanedione)

INCHI for HMDB0035565 (4,6-Tricosanedione)

Structure for HMDB0035565 (4,6-Tricosanedione)

3D Structure for HMDB0035565 (4,6-Tricosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra