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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:34:46 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035571

Secondary Accession Numbers

HMDB35571

Metabolite Identification

Common Name

4,6-Heneicosanedione

Description

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

Structure

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

HMDB0035571
     RDKit          3D
4,6-Heneicosanedione
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.0011   -1.7762   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902   -1.2107   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113   -1.1693    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -0.3265   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -0.2855    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.5688   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.7129   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.3502    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.5231    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.3943    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    2.5812    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.3114    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.5639   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.7127    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.4900    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.3260   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7748   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.6480    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.3440   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -1.2194   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -0.2347   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -1.3297   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -2.6590   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674   -1.9076   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6368   -1.0793   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387   -2.7477   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4963   -1.8744    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848   -0.2094   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.6736    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -2.1637    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    0.7102   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -0.7766   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2993    1.6900   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8295   -1.1768   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -1.2143   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669   -3.2519   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -3.2417   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -2.5339    0.2026 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
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  9 10  1  0
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 23 63  1  0
M  END


  Mrv0541 05061308332D          

 23 22  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035571

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
QTRYUTJOIDZDOP-UHFFFAOYSA-N

> <FORMULA>
C21H40O2

> <MOLECULAR_WEIGHT>
324.5411

> <EXACT_MASS>
324.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.292425613146705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosane-4,6-dione

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
7.953166781

> <ALOGPS_LOGS>
-6.62

> <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>
99.75779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosane-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035571
     RDKit          3D
4,6-Heneicosanedione
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.0011   -1.7762   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902   -1.2107   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113   -1.1693    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -0.3265   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -0.2855    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.5688   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.7129   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.3502    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.5231    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.3943    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    2.5812    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.3114    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4141   -0.7127    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.4900    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.3260   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7748   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.6480    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.3440   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -1.2194   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -0.2347   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -1.3297   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -2.6590   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674   -1.9076   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6368   -1.0793   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387   -2.7477   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4963   -1.8744    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848   -0.2094   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.6736    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1655    0.6779    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.2285   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    1.1718   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.1691   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -1.4564    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.0245    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.5005    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    0.4846    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    1.6900   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256   -0.4088    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    0.7585   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295   -1.1768   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -1.2143   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669   -3.2519   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -3.2417   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -2.5339    0.2026 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  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     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
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   18                                                       
CONECT   17    4   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21                                                       
CONECT   20   17   19   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0035571
HETATM    1  C1  UNL     1      -9.001  -1.776  -1.446  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.890  -1.211  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.511  -1.169   0.492  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.607  -0.326  -0.371  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.189  -0.285   0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.370   0.569  -0.712  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.945   0.713  -0.284  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.902   1.350   1.084  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.483   1.523   1.581  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.668   2.394   0.665  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.745   2.581   1.135  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.519   1.311   1.256  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.633   0.564  -0.052  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.414  -0.713   0.113  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.799  -0.490   0.602  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.631   0.326  -0.295  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.281   0.775  -1.369  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.034   0.648   0.123  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.928  -0.344  -0.543  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.517  -1.219  -1.275  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.382  -0.235  -0.282  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.088  -1.330  -1.045  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.551  -2.659  -0.552  1.00  0.00           C  
HETATM   24  H1  UNL     1      -8.067  -1.908  -1.989  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.637  -1.079  -2.067  1.00  0.00           H  
HETATM   26  H3  UNL     1      -9.539  -2.748  -1.482  1.00  0.00           H  
HETATM   27  H4  UNL     1      -9.496  -1.874   0.610  1.00  0.00           H  
HETATM   28  H5  UNL     1      -9.385  -0.209  -0.003  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.587  -0.674   1.497  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.090  -2.164   0.682  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.957   0.710  -0.383  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.490  -0.777  -1.376  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.301   0.230   1.198  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.782  -1.306   0.326  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.825   1.600  -0.678  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.487   0.167  -1.732  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.469   1.432  -1.010  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.360  -0.210  -0.342  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.385   0.614   1.783  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.490   2.267   1.114  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.027   0.531   1.626  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.557   2.023   2.567  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.621   1.995  -0.365  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.164   3.384   0.608  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.715   3.053   2.139  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.274   3.298   0.475  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.570   1.615   1.533  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.165   0.678   2.080  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.593   0.228  -0.348  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.098   1.172  -0.830  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.452  -1.169  -0.922  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.850  -1.456   0.734  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.767  -0.025   1.631  1.00  0.00           H  
HETATM   54  H31 UNL     1       4.255  -1.500   0.798  1.00  0.00           H  
HETATM   55  H32 UNL     1       6.107   0.485   1.207  1.00  0.00           H  
HETATM   56  H33 UNL     1       6.299   1.690  -0.162  1.00  0.00           H  
HETATM   57  H34 UNL     1       8.526  -0.409   0.805  1.00  0.00           H  
HETATM   58  H35 UNL     1       8.789   0.758  -0.580  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.829  -1.177  -2.132  1.00  0.00           H  
HETATM   60  H37 UNL     1      10.172  -1.214  -0.874  1.00  0.00           H  
HETATM   61  H38 UNL     1       9.367  -3.252  -0.061  1.00  0.00           H  
HETATM   62  H39 UNL     1       8.173  -3.242  -1.423  1.00  0.00           H  
HETATM   63  H40 UNL     1       7.757  -2.534   0.203  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   18
CONECT   18   19   55   56
CONECT   19   20   20   21
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   61   62   63
END

HMDB0035571
     RDKit          3D
4,6-Heneicosanedione
 63 62  0  0  0  0  0  0  0  0999 V2000
   -9.0011   -1.7762   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902   -1.2107   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113   -1.1693    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -0.3265   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -0.2855    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.5688   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.7129   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.3502    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.5231    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.3943    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    2.5812    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.3114    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.5639   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.7127    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.4900    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.3260   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7748   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.6480    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.3440   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -1.2194   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -0.2347   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -1.3297   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -2.6590   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674   -1.9076   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6368   -1.0793   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387   -2.7477   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4963   -1.8744    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848   -0.2094   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.6736    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -2.1637    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    0.7102   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -0.7766   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    0.2305    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.3064    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    1.5999   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.1665   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    1.4318   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.2102   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.6140    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    2.2673    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.5309    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    2.0227    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.9947   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    3.3838    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.0529    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.2984    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.6149    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.6779    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.2285   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    1.1718   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.1691   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -1.4564    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.0245    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.5005    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    0.4846    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    1.6900   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256   -0.4088    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    0.7585   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295   -1.1768   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -1.2143   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669   -3.2519   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -3.2417   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -2.5339    0.2026 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₄₀O₂

Average Molecular Weight

324.5411

Monoisotopic Molecular Weight

324.302830524

IUPAC Name

henicosane-4,6-dione

Traditional Name

henicosane-4,6-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI Identifier

InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3

InChI Key

QTRYUTJOIDZDOP-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: HMDB0035571)

Cellular substructure

Membrane (HMDB: HMDB0035571)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035571)

Source

Exogenous

Food

Food (HMDB: HMDB0035571)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035571)

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	7.8e-05 g/L	ALOGPS
logP	7.63	ALOGPS
logP	7.95	ChemAxon
logS	-6.6	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	18	ChemAxon
Refractivity	99.76 m³·mol⁻¹	ChemAxon
Polarizability	43.29 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]+	188.42	30932474
DeepCCS	[M-H]-	185.87	30932474
DeepCCS	[M-2H]-	219.226	30932474
DeepCCS	[M+Na]+	195.729	30932474
AllCCS	[M+H]+	196.9	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Heneicosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCC	2865.0	Standard polar	33892256
4,6-Heneicosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCC	2338.9	Standard non polar	33892256
4,6-Heneicosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCC	2373.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6-Heneicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2535.0	Semi standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2469.4	Standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2525.1	Semi standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2490.2	Standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	2529.3	Semi standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	2516.2	Standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2534.7	Semi standard non polar	33892256
4,6-Heneicosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2472.4	Standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2656.8	Semi standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2604.2	Standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2640.6	Semi standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2606.1	Standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2643.1	Semi standard non polar	33892256
4,6-Heneicosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2575.1	Standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2799.8	Semi standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2631.6	Standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2775.9	Semi standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2624.4	Standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2773.2	Semi standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2664.6	Standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	2800.8	Semi standard non polar	33892256
4,6-Heneicosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	2631.3	Standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3176.0	Semi standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2920.5	Standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3116.5	Semi standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2934.4	Standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3156.9	Semi standard non polar	33892256
4,6-Heneicosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2899.8	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-Heneicosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-6970000000-15914bb7c79317e5cd34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Heneicosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Heneicosanedione 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-Heneicosanedione 10V, Positive-QTOF	splash10-004i-2129000000-a9b7c2e4f8209b512a12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 20V, Positive-QTOF	splash10-00dr-9461000000-89339d2a42e3c2537d09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 40V, Positive-QTOF	splash10-01vo-9450000000-836044d3955d3bad8502	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 10V, Negative-QTOF	splash10-00di-1019000000-994b0ef60ea82c92395b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 20V, Negative-QTOF	splash10-00dr-7398000000-5821393fe55ec11ff074	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 40V, Negative-QTOF	splash10-0a4l-9120000000-fb171cd851d05466a1ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 10V, Positive-QTOF	splash10-056r-2029000000-8355368ae96bdf72f1bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 20V, Positive-QTOF	splash10-05br-9333000000-93c720515ace56fc336e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-3e4c7c00c960c503cb2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 10V, Negative-QTOF	splash10-00di-0009000000-12c8365467ee94173c64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 20V, Negative-QTOF	splash10-05i9-9214000000-0a7af5e0152a62523cf5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Heneicosanedione 40V, Negative-QTOF	splash10-0ap3-9010000000-ee6c939d496f1d1cd99a	2021-09-24	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

FDB014263

KNApSAcK ID

Not Available

Chemspider ID

30777131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751805

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-Heneicosanedione (HMDB0035571)

MOL for HMDB0035571 (4,6-Heneicosanedione)

3D MOL for HMDB0035571 (4,6-Heneicosanedione)

3D SDF for HMDB0035571 (4,6-Heneicosanedione)

3D-SDF for HMDB0035571 (4,6-Heneicosanedione)

PDB for HMDB0035571 (4,6-Heneicosanedione)

3D PDB for HMDB0035571 (4,6-Heneicosanedione)

SMILES for HMDB0035571 (4,6-Heneicosanedione)

INCHI for HMDB0035571 (4,6-Heneicosanedione)

Structure for HMDB0035571 (4,6-Heneicosanedione)

3D Structure for HMDB0035571 (4,6-Heneicosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra