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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:11:10 UTC

Update Date

2022-03-07 02:54:25 UTC

HMDB ID

HMDB0035234

Secondary Accession Numbers

HMDB35234

Metabolite Identification

Common Name

14,16-Nonacosanedione

Description

14,16-Nonacosanedione 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. 14,16-Nonacosanedione has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 14,16-nonacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 14,16-Nonacosanedione.

Structure

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


  Mrv0541 05061308192D          

 31 30  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0035234
     RDKit          3D
14,16-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.9747    0.0527   -3.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308192D          

 31 30  0  0  0  0            999 V2000
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035234

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27-29(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

> <INCHI_KEY>
NQZGLLKWZNPQIZ-UHFFFAOYSA-N

> <FORMULA>
C29H56O2

> <MOLECULAR_WEIGHT>
436.7537

> <EXACT_MASS>
436.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16256415819312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-14,16-dione

> <ALOGPS_LOGP>
9.67

> <JCHEM_LOGP>
11.509716100999999

> <ALOGPS_LOGS>
-7.37

> <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>
136.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035234
     RDKit          3D
14,16-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.9747    0.0527   -3.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509   -1.2622   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5172   -0.9378   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   -0.2550   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5406    0.0672    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    0.7577    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.1543    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    0.4481    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    1.7122    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    2.3306    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.4393    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.1509    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.3122    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.0254    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.3944    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -2.0086    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.5831    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.4800    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.5151    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.8081    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -0.6964    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.1505    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -0.3746    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206   -1.5349    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158   -1.9374    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9166   -0.9891    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106   -0.4057   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040    0.4303   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    1.0125   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0280    1.8854   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5451    2.4463   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.0017   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    0.9036   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9068    0.2979   -3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -1.7863   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539   -1.8958   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406   -1.8883   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172   -0.2921   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371   -0.9676   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509    0.6837   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502    0.6785    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132   -0.8977    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687    0.9380    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    1.7167    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -1.0929    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -0.3775   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.3049    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.6449    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4342    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    1.4811   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.3161    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    2.5395    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.0160    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.5124    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.0923   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.6004   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1788   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.9422    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -2.9170    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -2.3617    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -3.0011    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.3218    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.3558   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -2.5925    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.2244    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -0.0947    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.1090    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.6498    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -0.5982    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7180    0.4393    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -1.5990   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -2.4374    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077   -2.3554    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -2.8793    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8586   -1.5300    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8465   -0.1257    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2505    0.2152    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6092   -1.2645   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.1737   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0487    1.3212   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    1.5776   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421    0.1764   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409    2.7814   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8656    1.4278   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    1.5534   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9113    3.2294   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6018    2.7775   -2.9909 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 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
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.179  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      50.846   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.174   7.796   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      34.842   7.796   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   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   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   26                                                       
CONECT   25   23   28                                                       
CONECT   26   24   29                                                       
CONECT   27   28   29                                                       
CONECT   28   25   27   30                                                  
CONECT   29   26   27   31                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0035234
HETATM    1  C1  UNL     1       9.975   0.053  -3.788  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.251  -1.262  -3.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.517  -0.938  -1.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.276  -0.255  -1.069  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.541   0.067   0.364  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.349   0.758   1.026  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.153  -0.154   0.962  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.936   0.448   1.624  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.558   1.712   0.926  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.376   2.331   1.580  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.171   1.439   1.548  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.759   1.151   0.146  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.505   0.312   0.122  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.626  -1.025   0.714  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.743  -1.394   1.093  1.00  0.00           O  
HETATM   16  C15 UNL     1       0.554  -2.009   0.920  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.803  -1.583   0.533  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.921  -0.480   0.038  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.911  -2.515   0.774  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.237  -1.808   0.513  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.380  -0.696   1.475  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.587   0.151   1.415  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.918  -0.375   1.766  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.421  -1.535   1.002  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.816  -1.937   1.353  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.917  -0.989   1.220  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.311  -0.406  -0.069  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.304   0.430  -0.760  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.837   1.012  -2.069  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.028   1.885  -1.866  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.545   2.446  -3.184  1.00  0.00           C  
HETATM   32  H1  UNL     1      10.401   0.002  -4.806  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.485   0.904  -3.263  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.907   0.298  -3.838  1.00  0.00           H  
HETATM   35  H4  UNL     1      11.124  -1.786  -3.536  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.354  -1.896  -3.182  1.00  0.00           H  
HETATM   37  H6  UNL     1      10.641  -1.888  -1.025  1.00  0.00           H  
HETATM   38  H7  UNL     1      11.417  -0.292  -1.553  1.00  0.00           H  
HETATM   39  H8  UNL     1       8.437  -0.968  -1.204  1.00  0.00           H  
HETATM   40  H9  UNL     1       9.151   0.684  -1.662  1.00  0.00           H  
HETATM   41  H10 UNL     1      10.450   0.678   0.441  1.00  0.00           H  
HETATM   42  H11 UNL     1       9.713  -0.898   0.905  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.569   0.938   2.097  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.211   1.717   0.508  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.376  -1.093   1.508  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.847  -0.378  -0.086  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.138  -0.305   1.613  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.176   0.645   2.703  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.415   2.434   0.900  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.326   1.481  -0.129  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.106   3.316   1.103  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.585   2.540   2.671  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.372   2.016   2.102  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.384   0.512   2.102  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.507   2.092  -0.420  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.561   0.600  -0.410  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.185   0.179  -0.935  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.738   0.942   0.648  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.781  -2.917   0.294  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.519  -2.362   1.973  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.938  -3.001   1.747  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.859  -3.322   0.009  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.144  -1.356  -0.519  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.979  -2.593   0.476  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.430  -1.224   2.511  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.442  -0.095   1.613  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.434   1.109   2.041  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.631   0.650   0.366  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.889  -0.598   2.888  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.718   0.439   1.645  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.089  -1.599  -0.015  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.820  -2.437   1.497  1.00  0.00           H  
HETATM   73  H42 UNL     1      -7.808  -2.355   2.417  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.041  -2.879   0.754  1.00  0.00           H  
HETATM   75  H44 UNL     1      -9.859  -1.530   1.611  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.846  -0.126   1.956  1.00  0.00           H  
HETATM   77  H46 UNL     1     -10.251   0.215   0.145  1.00  0.00           H  
HETATM   78  H47 UNL     1      -9.609  -1.265  -0.739  1.00  0.00           H  
HETATM   79  H48 UNL     1      -7.430  -0.174  -1.040  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.049   1.321  -0.123  1.00  0.00           H  
HETATM   81  H50 UNL     1      -8.047   1.578  -2.605  1.00  0.00           H  
HETATM   82  H51 UNL     1      -9.142   0.176  -2.742  1.00  0.00           H  
HETATM   83  H52 UNL     1      -9.741   2.781  -1.242  1.00  0.00           H  
HETATM   84  H53 UNL     1     -10.866   1.428  -1.345  1.00  0.00           H  
HETATM   85  H54 UNL     1     -10.655   1.553  -3.854  1.00  0.00           H  
HETATM   86  H55 UNL     1      -9.911   3.229  -3.609  1.00  0.00           H  
HETATM   87  H56 UNL     1     -11.602   2.778  -2.991  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   15   16
CONECT   16   17   59   60
CONECT   17   18   18   19
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   85   86   87
END

HMDB0035234
     RDKit          3D
14,16-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.9747    0.0527   -3.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509   -1.2622   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5172   -0.9378   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   -0.2550   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5406    0.0672    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    0.7577    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.1543    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    0.4481    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    1.7122    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    2.3306    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.4393    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.1509    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.3122    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.0254    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.3944    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -2.0086    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.5831    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.4800    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.5151    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.8081    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -0.6964    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.1505    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -0.3746    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206   -1.5349    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158   -1.9374    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9166   -0.9891    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106   -0.4057   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040    0.4303   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    1.0125   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0280    1.8854   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5451    2.4463   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.0017   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    0.9036   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9068    0.2979   -3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -1.7863   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539   -1.8958   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406   -1.8883   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172   -0.2921   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371   -0.9676   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509    0.6837   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502    0.6785    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132   -0.8977    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687    0.9380    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    1.7167    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -1.0929    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -0.3775   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.3049    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.6449    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4342    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    1.4811   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.3161    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    2.5395    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.0160    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.5124    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.0923   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.6004   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1788   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.9422    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -2.9170    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -2.3617    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -3.0011    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.3218    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.3558   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -2.5925    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.2244    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -0.0947    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.1090    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.6498    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -0.5982    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7180    0.4393    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -1.5990   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -2.4374    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077   -2.3554    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -2.8793    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8586   -1.5300    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8465   -0.1257    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2505    0.2152    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6092   -1.2645   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.1737   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0487    1.3212   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    1.5776   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421    0.1764   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409    2.7814   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8656    1.4278   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    1.5534   -3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9113    3.2294   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6018    2.7775   -2.9909 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 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
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Hydroxy-15-nonacosen-14-one, 9ci	HMDB

Chemical Formula

C₂₉H₅₆O₂

Average Molecular Weight

436.7537

Monoisotopic Molecular Weight

436.428031036

IUPAC Name

nonacosane-14,16-dione

Traditional Name

nonacosane-14,16-dione

CAS Registry Number

72089-30-6

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27-29(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChI Key

NQZGLLKWZNPQIZ-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: HMDB0035234)
Cell membrane (HMDB: HMDB0035234)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035234)

Source

Exogenous

Exogenous (HMDB: HMDB0035234)

Food

Food (HMDB: HMDB0035234)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0035234)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035234)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	9.67	ALOGPS
logP	11.51	ChemAxon
logS	-7.4	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	26	ChemAxon
Refractivity	136.57 m³·mol⁻¹	ChemAxon
Polarizability	60.16 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]+	214.959	30932474
DeepCCS	[M-H]-	212.601	30932474
DeepCCS	[M-2H]-	245.551	30932474
DeepCCS	[M+Na]+	221.242	30932474
AllCCS	[M+H]+	232.4	32859911
AllCCS	[M+H-H2O]+	230.6	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	220.3	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	37.2335 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4410.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1108.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	416.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	569.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	860.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1623.5 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	1476.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3515.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	923.8 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	2904.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1216.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	788.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	934.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	874.2 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
14,16-Nonacosanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	3683.3	Standard polar	33892256
14,16-Nonacosanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	3197.5	Standard non polar	33892256
14,16-Nonacosanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	3189.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
14,16-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3372.9	Semi standard non polar	33892256
14,16-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3215.5	Standard non polar	33892256
14,16-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3346.9	Semi standard non polar	33892256
14,16-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3248.0	Standard non polar	33892256
14,16-Nonacosanedione,2TMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3403.5	Semi standard non polar	33892256
14,16-Nonacosanedione,2TMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3284.4	Standard non polar	33892256
14,16-Nonacosanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3388.0	Semi standard non polar	33892256
14,16-Nonacosanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3272.2	Standard non polar	33892256
14,16-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3634.3	Semi standard non polar	33892256
14,16-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3339.6	Standard non polar	33892256
14,16-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3597.3	Semi standard non polar	33892256
14,16-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3352.2	Standard non polar	33892256
14,16-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.3	Semi standard non polar	33892256
14,16-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.3	Standard non polar	33892256
14,16-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3895.3	Semi standard non polar	33892256
14,16-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3518.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 14,16-Nonacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9664000000-4be5707ffec215667c2d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14,16-Nonacosanedione 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 - 14,16-Nonacosanedione 10V, Positive-QTOF	splash10-000i-0010900000-4b32bb84774ac151396a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 20V, Positive-QTOF	splash10-02u9-3983300000-3fd3b028c9c83c9dd0f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 40V, Positive-QTOF	splash10-05nf-5934000000-b9029fdadd145f0f6600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0010900000-35792aff1bf5c4af98c2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 20V, Negative-QTOF	splash10-000i-0190800000-287f2d034aee851c1119	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 40V, Negative-QTOF	splash10-0a4i-9371000000-0450c28d8ff813815bf3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 10V, Positive-QTOF	splash10-000i-2000900000-157a6f1c3c8565666a91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 20V, Positive-QTOF	splash10-0kts-9222600000-996e00876038ebf025df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 40V, Positive-QTOF	splash10-0a4j-9210000000-d1603f88356cfb53fcbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0000900000-41c0a9ed7798fc6ab5ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 20V, Negative-QTOF	splash10-000i-1050900000-1ba27f4d94d36f44a0f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14,16-Nonacosanedione 40V, Negative-QTOF	splash10-0pdi-4069000000-398e8cf686d77c369b7c	2021-09-23	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

FDB013891

KNApSAcK ID

Not Available

Chemspider ID

30777079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54125969

PDB ID

Not Available

ChEBI ID

172678

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 14,16-Nonacosanedione (HMDB0035234)

MOL for HMDB0035234 (14,16-Nonacosanedione)

3D MOL for HMDB0035234 (14,16-Nonacosanedione)

3D SDF for HMDB0035234 (14,16-Nonacosanedione)

3D-SDF for HMDB0035234 (14,16-Nonacosanedione)

PDB for HMDB0035234 (14,16-Nonacosanedione)

3D PDB for HMDB0035234 (14,16-Nonacosanedione)

SMILES for HMDB0035234 (14,16-Nonacosanedione)

INCHI for HMDB0035234 (14,16-Nonacosanedione)

Structure for HMDB0035234 (14,16-Nonacosanedione)

3D Structure for HMDB0035234 (14,16-Nonacosanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra