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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:48 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035536

Secondary Accession Numbers

HMDB35536

Metabolite Identification

Common Name

10,12-Nonacosanedione

Description

10,12-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. 10,12-Nonacosanedione has been detected, but not quantified in, fats and oils. This could make 10,12-nonacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Nonacosanedione.

Structure

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

  Mrv0541 05061308322D          

 31 30  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0035536
     RDKit          3D
10,12-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061308322D          

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 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 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>
HMDB0035536

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
AURUSSOGYWEKTO-UHFFFAOYSA-N

> <FORMULA>
C29H56O2

> <MOLECULAR_WEIGHT>
436.7537

> <EXACT_MASS>
436.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.052180590807644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-10,12-dione

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
11.509716100999999

> <ALOGPS_LOGS>
-7.38

> <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>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035536
     RDKit          3D
10,12-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.1241    1.8937    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0299    0.3713    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2005   -0.0730    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0676   -1.5575    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -2.0264    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0232   -1.3722    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -1.8185   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -1.1655   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.2980   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    1.1657   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    1.1720   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.0606   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0588    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    1.1411    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    1.2047    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2773    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    2.1311   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.9998   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.9909   -1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.1303    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.8893   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.5341   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.8482    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    0.2173    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.3586    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.8678    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -1.3669   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464   -0.3666   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0438   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -1.0859   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0639   -0.4805    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1739    2.3070    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491    2.2660   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9269    2.1188    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213    0.0818   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333   -0.0799    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7237    0.2553    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2564    0.4821    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0496   -2.0555    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3781   -1.8281    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2505   -3.1339    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055   -1.8506   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -0.2657   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5315   -1.5370    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8080   -1.5151   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616   -2.9116   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -1.5733   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -1.5440   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    0.6829   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972    0.5619   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.2576   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    0.9347   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.3884    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    2.0960   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.2309   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.9112   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.2302    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.9235    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.1379    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.8106   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.1984    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    1.4877    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    3.2632    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    2.4566    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.0959   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.1753   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    0.1957    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.8749    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -0.5496    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -1.8329    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    1.1770    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -0.0578   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    1.2545    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    0.5851    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.6195    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405   -1.6646    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3636   -2.3108   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211   -1.5893   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    0.5085   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -0.8640   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4371    0.7767   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119    0.5707    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226   -1.5842   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -1.8091    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366    0.3451    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6691   -0.0064   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6241   -1.2589    0.9649 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
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 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
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 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
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 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
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 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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.859   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   19                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   10   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    HMDB0035536
HETATM    1  C1  UNL     1     -11.124   1.894   0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.030   0.371   0.232  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.200  -0.073   1.413  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.068  -1.558   1.401  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.415  -2.026   0.137  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.023  -1.372   0.051  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.306  -1.818  -1.174  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.907  -1.165  -1.205  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.009   0.298  -1.239  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.844   1.166  -1.416  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.738   1.172  -0.456  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.942  -0.061  -0.347  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.782   0.059   0.648  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.860   1.141   0.182  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.284   1.205   1.215  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.208   2.277   0.785  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.811   2.131  -0.554  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.687   1.000  -0.743  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.356   0.991  -1.802  1.00  0.00           O  
HETATM   20  C19 UNL     1       2.890  -0.130   0.150  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.149  -0.889  -0.238  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.138  -1.534  -1.253  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.367  -0.848   0.599  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.276   0.217   0.022  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.550   0.359   0.789  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.392  -0.868   0.846  1.00  0.00           C  
HETATM   27  C25 UNL     1       8.832  -1.367  -0.501  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.646  -0.367  -1.267  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.903   0.044  -0.574  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.850  -1.086  -0.301  1.00  0.00           C  
HETATM   31  C29 UNL     1      13.064  -0.480   0.405  1.00  0.00           C  
HETATM   32  H1  UNL     1     -10.174   2.307   0.749  1.00  0.00           H  
HETATM   33  H2  UNL     1     -11.349   2.266  -0.676  1.00  0.00           H  
HETATM   34  H3  UNL     1     -11.927   2.119   1.056  1.00  0.00           H  
HETATM   35  H4  UNL     1     -10.521   0.082  -0.719  1.00  0.00           H  
HETATM   36  H5  UNL     1     -12.033  -0.080   0.225  1.00  0.00           H  
HETATM   37  H6  UNL     1     -10.724   0.255   2.364  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.256   0.482   1.423  1.00  0.00           H  
HETATM   39  H8  UNL     1     -11.050  -2.055   1.569  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.378  -1.828   2.235  1.00  0.00           H  
HETATM   41  H10 UNL     1      -9.251  -3.134   0.236  1.00  0.00           H  
HETATM   42  H11 UNL     1     -10.005  -1.851  -0.776  1.00  0.00           H  
HETATM   43  H12 UNL     1      -8.205  -0.266  -0.071  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.532  -1.537   0.999  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.808  -1.515  -2.102  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.162  -2.912  -1.224  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.466  -1.573  -0.245  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.353  -1.544  -2.078  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.556   0.683  -0.286  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.797   0.562  -2.029  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.200   2.258  -1.522  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.353   0.935  -2.447  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.198   1.388   0.566  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.091   2.096  -0.593  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.439  -0.231  -1.339  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.520  -0.911  -0.031  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.164   0.230   1.672  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.264  -0.924   0.604  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.290   2.138   0.144  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.363   0.811  -0.767  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.664   0.198   1.338  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.197   1.488   2.215  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.635   3.263   0.821  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.005   2.457   1.578  1.00  0.00           H  
HETATM   65  H34 UNL     1       2.399   3.096  -0.773  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.997   2.175  -1.357  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.033   0.196   1.179  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.046  -0.875   0.026  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.051  -0.550   1.621  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.884  -1.833   0.596  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.722   1.177   0.090  1.00  0.00           H  
HETATM   72  H41 UNL     1       6.436  -0.058  -1.041  1.00  0.00           H  
HETATM   73  H42 UNL     1       8.116   1.254   0.472  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.249   0.585   1.855  1.00  0.00           H  
HETATM   75  H44 UNL     1       9.296  -0.619   1.456  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.841  -1.665   1.358  1.00  0.00           H  
HETATM   77  H46 UNL     1       9.364  -2.311  -0.360  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.921  -1.589  -1.095  1.00  0.00           H  
HETATM   79  H48 UNL     1       9.059   0.509  -1.531  1.00  0.00           H  
HETATM   80  H49 UNL     1       9.944  -0.864  -2.225  1.00  0.00           H  
HETATM   81  H50 UNL     1      11.437   0.777  -1.221  1.00  0.00           H  
HETATM   82  H51 UNL     1      10.712   0.571   0.390  1.00  0.00           H  
HETATM   83  H52 UNL     1      12.223  -1.584  -1.201  1.00  0.00           H  
HETATM   84  H53 UNL     1      11.410  -1.809   0.438  1.00  0.00           H  
HETATM   85  H54 UNL     1      12.737   0.345   1.068  1.00  0.00           H  
HETATM   86  H55 UNL     1      13.669  -0.006  -0.399  1.00  0.00           H  
HETATM   87  H56 UNL     1      13.624  -1.259   0.965  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   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   19   20
CONECT   20   21   67   68
CONECT   21   22   22   23
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

HMDB0035536
     RDKit          3D
10,12-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.1241    1.8937    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0299    0.3713    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2005   -0.0730    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0676   -1.5575    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -2.0264    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0232   -1.3722    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -1.8185   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -1.1655   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.2980   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    1.1657   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    1.1720   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.0606   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0588    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    1.1411    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    1.2047    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2773    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    2.1311   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.9998   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.9909   -1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.1303    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.8893   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.5341   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.8482    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    0.2173    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499    0.3586    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.8678    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -1.3669   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464   -0.3666   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0438   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -1.0859   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0639   -0.4805    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1739    2.3070    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491    2.2660   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9269    2.1188    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213    0.0818   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333   -0.0799    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7237    0.2553    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2564    0.4821    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0496   -2.0555    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3781   -1.8281    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2505   -3.1339    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055   -1.8506   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -0.2657   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5315   -1.5370    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8080   -1.5151   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616   -2.9116   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -1.5733   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -1.5440   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    0.6829   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972    0.5619   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.2576   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    0.9347   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.3884    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    2.0960   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.2309   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.9112   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.2302    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.9235    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.1379    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.8106   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.1984    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    1.4877    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    3.2632    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    2.4566    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.0959   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.1753   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    0.1957    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.8749    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -0.5496    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -1.8329    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    1.1770    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -0.0578   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    1.2545    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    0.5851    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.6195    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405   -1.6646    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3636   -2.3108   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211   -1.5893   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    0.5085   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -0.8640   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4371    0.7767   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119    0.5707    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226   -1.5842   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -1.8091    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366    0.3451    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6691   -0.0064   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6241   -1.2589    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 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
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 20 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

Not Available

Chemical Formula

C₂₉H₅₆O₂

Average Molecular Weight

436.7537

Monoisotopic Molecular Weight

436.428031036

IUPAC Name

nonacosane-10,12-dione

Traditional Name

nonacosane-10,12-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

InChI Identifier

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

InChI Key

AURUSSOGYWEKTO-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: HMDB0035536)
Cell membrane (HMDB: HMDB0035536)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035536)

Source

Exogenous

Exogenous (HMDB: HMDB0035536)

Food

Food (HMDB: HMDB0035536)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035536)

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	9.7	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	60.05 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]+	216.225	30932474
DeepCCS	[M-H]-	213.69	30932474
DeepCCS	[M-2H]-	246.877	30932474
DeepCCS	[M+Na]+	222.568	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,12-Nonacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3683.2	Standard polar	33892256
10,12-Nonacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3198.1	Standard non polar	33892256
10,12-Nonacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3189.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,12-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3372.6	Semi standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3215.4	Standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3345.9	Semi standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3248.0	Standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3344.8	Semi standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3247.3	Standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3372.6	Semi standard non polar	33892256
10,12-Nonacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3215.0	Standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3403.5	Semi standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3283.9	Standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3387.8	Semi standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3272.0	Standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3402.9	Semi standard non polar	33892256
10,12-Nonacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3284.2	Standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3634.3	Semi standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3339.0	Standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3597.7	Semi standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3351.9	Standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3596.6	Semi standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3351.2	Standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3634.4	Semi standard non polar	33892256
10,12-Nonacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3338.8	Standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.3	Semi standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.5	Standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3895.3	Semi standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3517.8	Standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.6	Semi standard non polar	33892256
10,12-Nonacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10,12-Nonacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2649000000-6bccfbe74c2061377b90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,12-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 - 10,12-Nonacosanedione 10V, Positive-QTOF	splash10-000i-0111900000-ccaa747d3da77406fc1e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 20V, Positive-QTOF	splash10-05n0-2975200000-923679df34c806ebd4c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 40V, Positive-QTOF	splash10-0f9f-6889000000-50f0d028f36071d52182	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0110900000-db7100dd65902d3d89d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 20V, Negative-QTOF	splash10-00kr-1693700000-f165e44d7220951d1fa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 40V, Negative-QTOF	splash10-0a4l-9342000000-c755d57cf1963ad4ac43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0000900000-7bcfeaf12ed206810fdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 20V, Negative-QTOF	splash10-00kr-0110900000-ab82532169ce74d04f4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 40V, Negative-QTOF	splash10-0a6s-9427200000-5e66f058cc1e7436aa16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 10V, Positive-QTOF	splash10-00kr-1000900000-a3920e2592564c100d81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 20V, Positive-QTOF	splash10-0ldr-5301900000-53ff1b785bec84438bb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Nonacosanedione 40V, Positive-QTOF	splash10-0a4i-9100000000-688eec3602a8e3e642a6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014228

KNApSAcK ID

Not Available

Chemspider ID

30777098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701389

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 10,12-Nonacosanedione (HMDB0035536)

MOL for HMDB0035536 (10,12-Nonacosanedione)

3D MOL for HMDB0035536 (10,12-Nonacosanedione)

3D SDF for HMDB0035536 (10,12-Nonacosanedione)

3D-SDF for HMDB0035536 (10,12-Nonacosanedione)

PDB for HMDB0035536 (10,12-Nonacosanedione)

3D PDB for HMDB0035536 (10,12-Nonacosanedione)

SMILES for HMDB0035536 (10,12-Nonacosanedione)

INCHI for HMDB0035536 (10,12-Nonacosanedione)

Structure for HMDB0035536 (10,12-Nonacosanedione)

3D Structure for HMDB0035536 (10,12-Nonacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra