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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:55 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035538

Secondary Accession Numbers

HMDB35538

Metabolite Identification

Common Name

12,14-Octacosanedione

Description

12,14-Octacosanedione 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. 12,14-Octacosanedione has been detected, but not quantified in, fats and oils. This could make 12,14-octacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12,14-Octacosanedione.

Structure

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


  Mrv0541 05061308322D          

 30 29  0  0  0  0            999 V2000
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 29 27  2  0  0  0  0
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M  END

HMDB0035538
     RDKit          3D
12,14-Octacosanedione
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M  END


  Mrv0541 05061308322D          

 30 29  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035538

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-28(30)26-27(29)24-22-20-18-16-12-10-8-6-4-2/h3-26H2,1-2H3

> <INCHI_KEY>
QMTTVPWWUFDPNG-UHFFFAOYSA-N

> <FORMULA>
C28H54O2

> <MOLECULAR_WEIGHT>
422.7272

> <EXACT_MASS>
422.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.7669870443825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-12,14-dione

> <ALOGPS_LOGP>
9.49

> <JCHEM_LOGP>
11.065147436

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
131.9648

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035538
     RDKit          3D
12,14-Octacosanedione
 84 83  0  0  0  0  0  0  0  0999 V2000
    8.4400   -2.1591   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -1.1399   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   -0.2131   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478    0.7260   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    0.1785   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    1.2594   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.2630   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    2.0847    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.4458    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    0.0458    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -0.9743    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.7847    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -1.7417    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -1.6440    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.3447    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.5497    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.1284   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.1026   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.1448    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    1.1976   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.0350   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.2696   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.1782   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -0.5221    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -0.7537    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3261    0.3006    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6736    1.2887   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    0.7177   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5051   -0.0756   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0265   -0.6387   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -2.2653   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   -1.9052   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -3.1579   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915   -0.5139   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2818   -1.6366   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    0.4305    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -0.8071    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    1.4426    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1522    1.3434   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -0.3299   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.6556   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.7360   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.7297   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    3.0981   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    2.9164   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    3.1714    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.6440    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6417    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    2.0566    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -0.1385    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.2489    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.9753    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -0.9143    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.2409    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.0345    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.8013    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -1.5160    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.8991    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -2.4401    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.8242   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.9584   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.8294    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.7695   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.6199    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    2.0770    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.8468   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.7419   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    1.2163   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -0.3572   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576   -1.5415    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -0.0418    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3409   -1.3996    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511   -1.5009   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.2255    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1343    0.8169    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5466    1.9452    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.0445   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545    1.5910   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.1605   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2578    0.5834   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3391   -0.9241   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9133   -1.2435   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2122    0.1734   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2289   -1.3082   -2.8676 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  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     -16.527   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.482   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.148   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.815   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.481   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.147   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.814   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16   12   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   27                                                       
CONECT   25   23   28                                                       
CONECT   26   27   28                                                       
CONECT   27   24   26   29                                                  
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0035538
HETATM    1  C1  UNL     1       8.440  -2.159  -1.781  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.379  -1.140  -1.232  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.830  -0.213  -0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.748   0.726  -0.614  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.452   0.178  -1.069  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.469   1.259  -1.384  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.084   2.263  -0.419  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.429   2.085   0.860  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.982   1.446   2.038  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.398   0.046   2.117  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.324  -0.974   1.791  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.196  -0.785   2.783  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.073  -1.742   2.568  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.433  -1.644   1.228  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.821  -0.345   0.926  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.833   0.550   1.737  1.00  0.00           O  
HETATM   17  C16 UNL     1       0.181  -0.128  -0.393  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.300  -0.103  -0.149  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.873  -1.145   0.045  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.976   1.198  -0.160  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.457   1.035  -0.007  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.076   0.270  -1.134  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.576   0.178  -0.925  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.961  -0.522   0.294  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.360  -0.754   0.647  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.326   0.301   0.894  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.674   1.289  -0.149  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.216   0.718  -1.419  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.505  -0.076  -1.166  1.00  0.00           C  
HETATM   30  C28 UNL     1     -11.026  -0.639  -2.471  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.565  -2.265  -1.143  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.157  -1.905  -2.829  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.992  -3.158  -1.830  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.791  -0.514  -2.094  1.00  0.00           H  
HETATM   35  H5  UNL     1      10.282  -1.637  -0.780  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.692   0.431   0.165  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.513  -0.807   0.698  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.531   1.443   0.232  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.152   1.343  -1.489  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.662  -0.330  -2.097  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.017  -0.656  -0.509  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.867   1.736  -2.355  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.510   0.730  -1.747  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.506   3.098  -1.028  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.028   2.916  -0.179  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.159   3.171   1.210  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.371   1.644   0.632  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.303   1.642   2.947  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.904   2.057   2.368  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.578  -0.139   3.257  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.346  -0.249   1.692  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.760  -1.975   1.967  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.982  -0.914   0.748  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.833   0.241   2.812  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.643  -1.034   3.784  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.399  -2.801   2.770  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.302  -1.516   3.349  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.148  -1.899   0.403  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.635  -2.440   1.143  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.517   0.824  -0.880  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.443  -0.958  -1.106  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.626   1.829   0.700  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.801   1.769  -1.097  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.644   0.620   1.005  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.888   2.077   0.023  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.894   0.847  -2.079  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.636  -0.742  -1.263  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.929   1.216  -1.071  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.948  -0.357  -1.858  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.458  -1.541   0.264  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.412  -0.042   1.169  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.341  -1.400   1.595  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.851  -1.501  -0.071  1.00  0.00           H  
HETATM   74  H44 UNL     1      -9.311  -0.226   1.142  1.00  0.00           H  
HETATM   75  H45 UNL     1      -8.134   0.817   1.895  1.00  0.00           H  
HETATM   76  H46 UNL     1      -9.547   1.945   0.232  1.00  0.00           H  
HETATM   77  H47 UNL     1      -7.898   2.044  -0.325  1.00  0.00           H  
HETATM   78  H48 UNL     1      -9.554   1.591  -2.049  1.00  0.00           H  
HETATM   79  H49 UNL     1      -8.510   0.161  -2.029  1.00  0.00           H  
HETATM   80  H50 UNL     1     -11.258   0.583  -0.690  1.00  0.00           H  
HETATM   81  H51 UNL     1     -10.339  -0.924  -0.484  1.00  0.00           H  
HETATM   82  H52 UNL     1     -11.913  -1.244  -2.269  1.00  0.00           H  
HETATM   83  H53 UNL     1     -11.212   0.173  -3.206  1.00  0.00           H  
HETATM   84  H54 UNL     1     -10.229  -1.308  -2.868  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   16   17
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28   76   77
CONECT   28   29   78   79
CONECT   29   30   80   81
CONECT   30   82   83   84
END

HMDB0035538
     RDKit          3D
12,14-Octacosanedione
 84 83  0  0  0  0  0  0  0  0999 V2000
    8.4400   -2.1591   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -1.1399   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   -0.2131   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478    0.7260   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    0.1785   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    1.2594   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.2630   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    2.0847    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.4458    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    0.0458    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -0.9743    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.7847    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -1.7417    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -1.6440    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.3447    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.5497    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.1284   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.1026   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.1448    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    1.1976   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.0350   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.2696   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.1782   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -0.5221    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -0.7537    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3261    0.3006    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6736    1.2887   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    0.7177   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5051   -0.0756   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0265   -0.6387   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647   -2.2653   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   -1.9052   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -3.1579   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915   -0.5139   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2818   -1.6366   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    0.4305    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -0.8071    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    1.4426    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1522    1.3434   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -0.3299   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.6556   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.7360   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.7297   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    3.0981   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    2.9164   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    3.1714    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.6440    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6417    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    2.0566    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -0.1385    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.2489    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.9753    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -0.9143    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.2409    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.0345    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.8013    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -1.5160    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.8991    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -2.4401    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.8242   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.9584   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.8294    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.7695   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.6199    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    2.0770    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.8468   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.7419   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    1.2163   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -0.3572   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576   -1.5415    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -0.0418    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3409   -1.3996    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511   -1.5009   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.2255    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1343    0.8169    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5466    1.9452    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.0445   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545    1.5910   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.1605   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2578    0.5834   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3391   -0.9241   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9133   -1.2435   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2122    0.1734   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2289   -1.3082   -2.8676 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₄O₂

Average Molecular Weight

422.7272

Monoisotopic Molecular Weight

422.412380972

IUPAC Name

octacosane-12,14-dione

Traditional Name

octacosane-12,14-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-28(30)26-27(29)24-22-20-18-16-12-10-8-6-4-2/h3-26H2,1-2H3

InChI Key

QMTTVPWWUFDPNG-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

Cellular substructure

Membrane (HMDB: HMDB0035538)
Cell membrane (HMDB: HMDB0035538)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035538)

Source

Exogenous

Exogenous (HMDB: HMDB0035538)

Food

Food (HMDB: HMDB0035538)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035538)

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	2.1e-05 g/L	ALOGPS
logP	9.49	ALOGPS
logP	11.07	ChemAxon
logS	-7.3	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	25	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	57.77 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]+	211.287	30932474
DeepCCS	[M-H]-	208.929	30932474
DeepCCS	[M-2H]-	241.855	30932474
DeepCCS	[M+Na]+	217.547	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	226.5	32859911
AllCCS	[M+NH4]+	230.2	32859911
AllCCS	[M+Na]+	230.7	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	11.26 minutes	32390414
Predicted by Siyang on May 30, 2022	36.0649 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4280.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1074.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	403.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	554.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	835.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1574.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1429.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3404.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	897.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2823.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1172.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	765.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	903.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	849.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,14-Octacosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3587.3	Standard polar	33892256
12,14-Octacosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3088.4	Standard non polar	33892256
12,14-Octacosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3086.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,14-Octacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3264.4	Semi standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3121.5	Standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3236.9	Semi standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3154.3	Standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C	3237.2	Semi standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C	3154.3	Standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3264.3	Semi standard non polar	33892256
12,14-Octacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3121.6	Standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3304.5	Semi standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3197.4	Standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3290.6	Semi standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3188.2	Standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3304.3	Semi standard non polar	33892256
12,14-Octacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3197.5	Standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3524.2	Semi standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3249.7	Standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3488.2	Semi standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3262.5	Standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3488.5	Semi standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3262.5	Standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3524.1	Semi standard non polar	33892256
12,14-Octacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3249.8	Standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3868.1	Semi standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3471.7	Standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3791.2	Semi standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3445.7	Standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3868.1	Semi standard non polar	33892256
12,14-Octacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3471.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Octacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-3955000000-670379d26422c8de5985	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Octacosanedione 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 - 12,14-Octacosanedione 10V, Positive-QTOF	splash10-00di-0221900000-857719ec0a058c489ef6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 20V, Positive-QTOF	splash10-001i-2963100000-7a3db677e9abef139b79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 40V, Positive-QTOF	splash10-002b-5945000000-51f9d2bc76c02b89ad1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 10V, Negative-QTOF	splash10-00di-0110900000-1bed3a3b4c41af3b872e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 20V, Negative-QTOF	splash10-00di-1590500000-a4b3a0fa332dc260cb0b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 40V, Negative-QTOF	splash10-0a4j-9351000000-3c5ed022540f1f35d7c8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 10V, Positive-QTOF	splash10-05fr-2001900000-4998c0e8fa40eac808a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 20V, Positive-QTOF	splash10-0a4r-9314500000-ea2fe62c44241a30016d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-bed0dcce4f8451041ee7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 10V, Negative-QTOF	splash10-00di-0000900000-1c8df7b24b9fe7c4e794	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 20V, Negative-QTOF	splash10-0fk9-0120900000-d7875fcc26425f0d21b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Octacosanedione 40V, Negative-QTOF	splash10-0adi-5469000000-b1ab475ba2c8e3096b5b	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

FDB014230

KNApSAcK ID

Not Available

Chemspider ID

30777099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751790

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 12,14-Octacosanedione (HMDB0035538)

MOL for HMDB0035538 (12,14-Octacosanedione)

3D MOL for HMDB0035538 (12,14-Octacosanedione)

3D SDF for HMDB0035538 (12,14-Octacosanedione)

3D-SDF for HMDB0035538 (12,14-Octacosanedione)

PDB for HMDB0035538 (12,14-Octacosanedione)

3D PDB for HMDB0035538 (12,14-Octacosanedione)

SMILES for HMDB0035538 (12,14-Octacosanedione)

INCHI for HMDB0035538 (12,14-Octacosanedione)

Structure for HMDB0035538 (12,14-Octacosanedione)

3D Structure for HMDB0035538 (12,14-Octacosanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra