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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:29:56 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040886

Secondary Accession Numbers

HMDB40886

Metabolite Identification

Common Name

25-Methyl-10-triacontanone

Description

25-Methyl-10-triacontanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 25-Methyl-10-triacontanone has been detected, but not quantified in, root vegetables. This could make 25-methyl-10-triacontanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 25-Methyl-10-triacontanone.

Structure

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


  Mrv0541 05061312132D          

 32 31  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  8  1  0  0  0  0
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 22  7  1  0  0  0  0
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 30  3  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
M  END

HMDB0040886
     RDKit          3D
25-Methyl-10-triacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -11.6722    1.5742   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 94  1  0
M  END


  Mrv0541 05061312132D          

 32 31  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  3  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
BRSOYKIAEJTKCP-UHFFFAOYSA-N

> <FORMULA>
C31H62O

> <MOLECULAR_WEIGHT>
450.8234

> <EXACT_MASS>
450.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
64.49769711065471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-methyltriacontan-10-one

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
12.908587223666666

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
145.02220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-methyltriacontan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040886
     RDKit          3D
25-Methyl-10-triacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
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  -12.9254    1.0906   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0800   -0.4102   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5284   -0.5363   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.7341    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.5305   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9483    2.0612   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    1.0844    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  1 33  1  0
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 32 92  1  0
 32 93  1  0
 32 94  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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.309  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.641  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.976  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.642  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.639  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.973  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.306  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.640  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.308  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.974  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.975  -4.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.307  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.641  -5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   30                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   22                                                       
CONECT    8    6    9                                                       
CONECT    9    8   16                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   18                                                       
CONECT   16    9   20                                                       
CONECT   17   14   19                                                       
CONECT   18   15   21                                                       
CONECT   19   17   23                                                       
CONECT   20   16   24                                                       
CONECT   21   18   25                                                       
CONECT   22    7   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   30                                                       
CONECT   28   24   31                                                       
CONECT   29   25   31                                                       
CONECT   30    3   26   27                                                  
CONECT   31   28   29   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0040886
HETATM    1  C1  UNL     1     -11.672   1.574  -2.410  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.925   1.091  -1.734  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.632  -0.247  -1.090  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.508  -0.003  -0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.208  -1.318   0.575  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.182  -1.382   1.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.766  -1.104   1.377  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.312   0.197   0.866  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.775   0.208   0.828  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.135   0.099   2.128  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.813   0.118   3.157  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.674  -0.038   2.346  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.859  -0.097   1.096  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.410  -0.223   1.507  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.461  -0.300   0.329  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.073  -0.413   0.906  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.021  -0.504  -0.098  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.101   0.679  -1.025  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.219   0.553  -2.003  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.600   0.431  -1.323  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.826   1.639  -0.522  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.082   1.832   0.224  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.484   0.938   1.301  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.721  -0.496   1.091  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.753  -0.865   0.090  1.00  0.00           C  
HETATM   26  C25 UNL     1       8.127  -0.338   0.387  1.00  0.00           C  
HETATM   27  C26 UNL     1       8.723  -0.788   1.672  1.00  0.00           C  
HETATM   28  C27 UNL     1       9.115  -0.727  -0.723  1.00  0.00           C  
HETATM   29  C28 UNL     1      10.453  -0.162  -0.341  1.00  0.00           C  
HETATM   30  C29 UNL     1      11.512  -0.491  -1.386  1.00  0.00           C  
HETATM   31  C30 UNL     1      12.803   0.146  -0.856  1.00  0.00           C  
HETATM   32  C31 UNL     1      13.955  -0.091  -1.781  1.00  0.00           C  
HETATM   33  H1  UNL     1     -11.086   2.155  -1.685  1.00  0.00           H  
HETATM   34  H2  UNL     1     -11.088   0.677  -2.706  1.00  0.00           H  
HETATM   35  H3  UNL     1     -11.898   2.224  -3.283  1.00  0.00           H  
HETATM   36  H4  UNL     1     -13.165   1.815  -0.902  1.00  0.00           H  
HETATM   37  H5  UNL     1     -13.788   1.055  -2.426  1.00  0.00           H  
HETATM   38  H6  UNL     1     -13.547  -0.606  -0.600  1.00  0.00           H  
HETATM   39  H7  UNL     1     -12.342  -0.951  -1.870  1.00  0.00           H  
HETATM   40  H8  UNL     1     -11.982   0.634   0.718  1.00  0.00           H  
HETATM   41  H9  UNL     1     -10.699   0.549  -0.509  1.00  0.00           H  
HETATM   42  H10 UNL     1     -12.194  -1.616   1.076  1.00  0.00           H  
HETATM   43  H11 UNL     1     -11.116  -2.123  -0.212  1.00  0.00           H  
HETATM   44  H12 UNL     1     -10.219  -2.421   2.105  1.00  0.00           H  
HETATM   45  H13 UNL     1     -10.573  -0.746   2.488  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.318  -1.885   0.660  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.222  -1.349   2.335  1.00  0.00           H  
HETATM   48  H16 UNL     1      -8.546   0.300  -0.250  1.00  0.00           H  
HETATM   49  H17 UNL     1      -8.629   1.078   1.421  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.399   1.058   0.220  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.521  -0.730   0.252  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.398  -0.915   2.974  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.302   0.853   2.928  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.093  -0.978   0.467  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.005   0.850   0.546  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.110   0.695   2.088  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.248  -1.065   2.209  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.724  -1.198  -0.260  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.605   0.576  -0.308  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.100   0.372   1.673  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.057  -1.380   1.487  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.902  -1.416  -0.711  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.969  -0.665   0.482  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.093   1.655  -0.549  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.155   0.601  -1.657  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.080  -0.410  -2.558  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.214   1.351  -2.746  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.314   0.385  -2.181  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.528  -0.536  -0.801  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.928   1.734   0.183  1.00  0.00           H  
HETATM   71  H39 UNL     1       3.661   2.531  -1.213  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.976   2.876   0.695  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.948   2.061  -0.502  1.00  0.00           H  
HETATM   74  H42 UNL     1       4.722   1.084   2.145  1.00  0.00           H  
HETATM   75  H43 UNL     1       6.422   1.331   1.827  1.00  0.00           H  
HETATM   76  H44 UNL     1       6.113  -0.964   2.077  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.777  -1.046   0.964  1.00  0.00           H  
HETATM   78  H46 UNL     1       6.853  -1.993   0.148  1.00  0.00           H  
HETATM   79  H47 UNL     1       6.446  -0.687  -0.963  1.00  0.00           H  
HETATM   80  H48 UNL     1       8.150   0.790   0.372  1.00  0.00           H  
HETATM   81  H49 UNL     1       8.060  -0.881   2.528  1.00  0.00           H  
HETATM   82  H50 UNL     1       9.490  -0.015   1.983  1.00  0.00           H  
HETATM   83  H51 UNL     1       9.323  -1.733   1.570  1.00  0.00           H  
HETATM   84  H52 UNL     1       8.811  -0.351  -1.699  1.00  0.00           H  
HETATM   85  H53 UNL     1       9.203  -1.826  -0.699  1.00  0.00           H  
HETATM   86  H54 UNL     1      10.332   0.927  -0.208  1.00  0.00           H  
HETATM   87  H55 UNL     1      10.830  -0.663   0.599  1.00  0.00           H  
HETATM   88  H56 UNL     1      11.656  -1.595  -1.370  1.00  0.00           H  
HETATM   89  H57 UNL     1      11.264  -0.082  -2.368  1.00  0.00           H  
HETATM   90  H58 UNL     1      12.639   1.251  -0.806  1.00  0.00           H  
HETATM   91  H59 UNL     1      13.035  -0.238   0.140  1.00  0.00           H  
HETATM   92  H60 UNL     1      13.597  -0.013  -2.825  1.00  0.00           H  
HETATM   93  H61 UNL     1      14.696   0.727  -1.643  1.00  0.00           H  
HETATM   94  H62 UNL     1      14.496  -1.031  -1.590  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   11   12
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   28   80
CONECT   27   81   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   92   93   94
END

HMDB0040886
     RDKit          3D
25-Methyl-10-triacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -11.6722    1.5742   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9254    1.0906   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6320   -0.2471   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5076   -0.0031   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2075   -1.3185    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1824   -1.3823    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7657   -1.1042    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122    0.1968    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7752    0.2081    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    0.0994    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.1182    3.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.0383    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.0965    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.2234    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.3004    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -0.4127    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.5044   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.6787   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.5530   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.4310   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.6392   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    1.8315    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.9382    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.4962    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.8651    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269   -0.3375    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229   -0.7881    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   -0.7272   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530   -0.1615   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117   -0.4909   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030    0.1460   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9550   -0.0910   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0857    2.1551   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0885    0.6772   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8982    2.2236   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1646    1.8148   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7879    1.0552   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5474   -0.6063   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3420   -0.9515   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9824    0.6338    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6989    0.5493   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1937   -1.6163    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1163   -2.1233   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2189   -2.4209    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5734   -0.7464    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3181   -1.8850    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219   -1.3490    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5457    0.3003   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6287    1.0778    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    1.0585    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -0.7301    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -0.9153    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.8530    2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.9780    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    0.8496    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    0.6955    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -1.0654    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.1982   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.5756   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    0.3724    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.3803    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -1.4161   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.6650    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    1.6549   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.6012   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -0.4102   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.3505   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    0.3846   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.5363   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.7341    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.5305   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    2.8756    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    2.0612   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    1.0844    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    1.3307    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -0.9637    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.0460    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.9929    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -0.6866   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502    0.7901    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -0.8813    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902   -0.0152    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226   -1.7326    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -0.3507   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2027   -1.8263   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321    0.9267   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300   -0.6633    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565   -1.5949   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638   -0.0825   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386    1.2514   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354   -0.2383    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5969   -0.0126   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6958    0.7274   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4960   -1.0308   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 32 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₂O

Average Molecular Weight

450.8234

Monoisotopic Molecular Weight

450.480066606

IUPAC Name

25-methyltriacontan-10-one

Traditional Name

25-methyltriacontan-10-one

CAS Registry Number

151454-16-9

SMILES

CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC

InChI Identifier

InChI=1S/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3

InChI Key

BRSOYKIAEJTKCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040886)

Cellular substructure

Membrane (HMDB: HMDB0040886)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040886)

Source

Exogenous

Food

Food (HMDB: HMDB0040886)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040886)

Not Available

Nutrient (HMDB: HMDB0040886)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	73 - 74 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.9e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	10.69	ALOGPS
logP	12.91	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	145.02 m³·mol⁻¹	ChemAxon
Polarizability	64.5 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
DarkChem	[M+H]+	221.137	31661259
DarkChem	[M-H]-	220.669	31661259
DeepCCS	[M+H]+	221.01	30932474
DeepCCS	[M-H]-	218.459	30932474
DeepCCS	[M-2H]-	251.662	30932474
DeepCCS	[M+Na]+	227.353	30932474
AllCCS	[M+H]+	234.9	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.9	32859911
AllCCS	[M-H]-	219.2	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	228.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-10-triacontanone	CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC	3566.7	Standard polar	33892256
25-Methyl-10-triacontanone	CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC	3214.5	Standard non polar	33892256
25-Methyl-10-triacontanone	CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC	3230.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-10-triacontanone,1TMS,isomer #1	CCCCCCCCCC(=CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C	3311.5	Semi standard non polar	33892256
25-Methyl-10-triacontanone,1TMS,isomer #1	CCCCCCCCCC(=CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C	3233.7	Standard non polar	33892256
25-Methyl-10-triacontanone,1TMS,isomer #2	CCCCCCCCC=C(CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C	3311.3	Semi standard non polar	33892256
25-Methyl-10-triacontanone,1TMS,isomer #2	CCCCCCCCC=C(CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C	3233.6	Standard non polar	33892256
25-Methyl-10-triacontanone,1TBDMS,isomer #1	CCCCCCCCCC(=CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C(C)(C)C	3615.8	Semi standard non polar	33892256
25-Methyl-10-triacontanone,1TBDMS,isomer #1	CCCCCCCCCC(=CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C(C)(C)C	3334.5	Standard non polar	33892256
25-Methyl-10-triacontanone,1TBDMS,isomer #2	CCCCCCCCC=C(CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C(C)(C)C	3614.6	Semi standard non polar	33892256
25-Methyl-10-triacontanone,1TBDMS,isomer #2	CCCCCCCCC=C(CCCCCCCCCCCCCCC(C)CCCCC)O[Si](C)(C)C(C)(C)C	3334.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-10-triacontanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dj-3957200000-2d08a75a89e911466167	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-10-triacontanone 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 - 25-Methyl-10-triacontanone 10V, Positive-QTOF	splash10-0udi-0101900000-ead70a28f324295f2817	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 20V, Positive-QTOF	splash10-0ir0-3957300000-0c5234de7b10576a45e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 40V, Positive-QTOF	splash10-0a4l-9667100000-9e4ac08bd2ffe27de5d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 10V, Negative-QTOF	splash10-0002-0000900000-0a7ac8c73273b2c7a5c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 20V, Negative-QTOF	splash10-0002-0513900000-0ffc704c40017a68a0a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 40V, Negative-QTOF	splash10-0ap3-9838300000-1e457a7a2f26822a304a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 10V, Positive-QTOF	splash10-0f89-3001900000-8f1df130317b7a74921e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 20V, Positive-QTOF	splash10-0kh9-9203500000-b79d430b2e6b94879d3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 40V, Positive-QTOF	splash10-0a4l-9100000000-747385e96c2c822e27b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 10V, Negative-QTOF	splash10-0002-0000900000-6424f2dca2c5a93457b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 20V, Negative-QTOF	splash10-0002-0000900000-8f26fe92f4487661c053	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-10-triacontanone 40V, Negative-QTOF	splash10-01vp-0409500000-28da2588d999f36031b8	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

FDB020722

KNApSAcK ID

Not Available

Chemspider ID

35015040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86172607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887411

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 25-Methyl-10-triacontanone (HMDB0040886)

MOL for HMDB0040886 (25-Methyl-10-triacontanone)

3D MOL for HMDB0040886 (25-Methyl-10-triacontanone)

3D SDF for HMDB0040886 (25-Methyl-10-triacontanone)

3D-SDF for HMDB0040886 (25-Methyl-10-triacontanone)

PDB for HMDB0040886 (25-Methyl-10-triacontanone)

3D PDB for HMDB0040886 (25-Methyl-10-triacontanone)

SMILES for HMDB0040886 (25-Methyl-10-triacontanone)

INCHI for HMDB0040886 (25-Methyl-10-triacontanone)

Structure for HMDB0040886 (25-Methyl-10-triacontanone)

3D Structure for HMDB0040886 (25-Methyl-10-triacontanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra