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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:37 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034496

Secondary Accession Numbers

HMDB34496

Metabolite Identification

Common Name

6,10,14-Trimethyl-2-methylenepentadecanal

Description

6,10,14-Trimethyl-2-methylenepentadecanal belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 6,10,14-Trimethyl-2-methylenepentadecanal.

Structure

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

HMDB0034496
     RDKit          3D
6,10,14-Trimethyl-2-methylenepentadecanal
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.3414   -0.4520   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.5757   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.7321   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    2.6692   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    0.4931   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    1.5315    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.7132    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.6630    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.1321    3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.7073    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.9545    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.5564    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.9663    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.4593    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.1613   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3142   -0.2147   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -1.3121   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.4671   -2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8060    1.2823    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307512D          

 20 19  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6881   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
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 18  4  1  0  0  0  0
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 19  5  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034496

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-18H,5-14H2,1-4H3

> <INCHI_KEY>
PTFJEDBJXCZCDO-UHFFFAOYSA-N

> <FORMULA>
C19H36O

> <MOLECULAR_WEIGHT>
280.4885

> <EXACT_MASS>
280.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19099092759531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,14-trimethyl-2-methylidenepentadecanal

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.965762798666669

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369595314303118

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.58089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,14-trimethyl-2-methylidenepentadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034496
     RDKit          3D
6,10,14-Trimethyl-2-methylenepentadecanal
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.3414   -0.4520   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.5757   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.7321   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    2.6692   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    0.4931   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    1.5315    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.7132    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.6630    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.1321    3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.7073    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3142   -0.2147   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4300    0.8835   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 55  1  0
 20 56  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     -14.987  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.654  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -5.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.984  -5.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.351  -5.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.351  -7.232   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.018  -7.232   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8   13   14                                                       
CONECT    9    6   16                                                       
CONECT   10    6   17                                                       
CONECT   11    7   17                                                       
CONECT   12    7   18                                                       
CONECT   13    8   18                                                       
CONECT   14    8   19                                                       
CONECT   15   19   20                                                       
CONECT   16    1    2    9                                                  
CONECT   17    3   10   11                                                  
CONECT   18    4   12   13                                                  
CONECT   19    5   14   15                                                  
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0034496
HETATM    1  C1  UNL     1       5.341  -0.452  -2.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.519   0.576  -2.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.575   1.732  -2.855  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.766   2.669  -2.727  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.450   0.493  -0.948  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.736   1.532   0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.851   1.713   1.219  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.686   0.663   2.230  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.742   1.132   3.360  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.295  -0.707   1.876  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.029  -0.954   1.157  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.242  -0.556   1.800  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.422  -0.966   0.903  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.333  -2.459   0.729  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.403  -0.161  -0.326  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.527  -0.457  -1.292  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.888  -0.219  -0.693  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.987  -0.526  -1.688  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.900   0.316  -2.917  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.314  -0.215  -0.996  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.283  -1.312  -1.460  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.128  -0.467  -2.860  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.325   1.810  -3.620  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.430  -0.514  -0.524  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.439   0.678  -1.456  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.806   1.282   0.444  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.887   2.512  -0.497  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.837   2.084   0.832  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.182   2.650   1.813  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.694   0.562   2.783  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.436   1.497   4.188  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.229   0.265   3.747  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.142   1.971   2.999  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.177  -1.273   1.487  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.206  -1.237   2.924  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.957  -2.087   1.012  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.135  -0.573   0.120  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.343   0.524   2.044  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.392  -1.148   2.734  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.309  -0.775   1.559  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.837  -2.660  -0.231  1.00  0.00           H  
HETATM   42  H22 UNL     1      -0.836  -2.966   1.578  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.373  -2.899   0.691  1.00  0.00           H  
HETATM   44  H24 UNL     1      -0.479  -0.376  -0.901  1.00  0.00           H  
HETATM   45  H25 UNL     1      -1.393   0.900  -0.084  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.405   0.244  -2.142  1.00  0.00           H  
HETATM   47  H27 UNL     1      -2.446  -1.479  -1.703  1.00  0.00           H  
HETATM   48  H28 UNL     1      -3.992   0.875  -0.457  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.044  -0.739   0.270  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.986  -1.598  -1.972  1.00  0.00           H  
HETATM   51  H31 UNL     1      -5.885   0.794  -3.183  1.00  0.00           H  
HETATM   52  H32 UNL     1      -4.654  -0.323  -3.802  1.00  0.00           H  
HETATM   53  H33 UNL     1      -4.127   1.095  -2.880  1.00  0.00           H  
HETATM   54  H34 UNL     1      -6.225  -0.629   0.027  1.00  0.00           H  
HETATM   55  H35 UNL     1      -7.112  -0.724  -1.573  1.00  0.00           H  
HETATM   56  H36 UNL     1      -6.430   0.884  -0.982  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3    5
CONECT    3    4    4   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   10   30
CONECT    9   31   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   15   40
CONECT   14   41   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   20   50
CONECT   19   51   52   53
CONECT   20   54   55   56
END

HMDB0034496
     RDKit          3D
6,10,14-Trimethyl-2-methylenepentadecanal
 56 55  0  0  0  0  0  0  0  0999 V2000
    5.3414   -0.4520   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.5757   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.7321   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    2.6692   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    0.4931   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    1.5315    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.7132    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.6630    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.1321    3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.7073    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.9545    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.5564    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.9663    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.4593    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.1613   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.4574   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -0.2186   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -0.5255   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.3164   -2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.2147   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -1.3121   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.4671   -2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    1.8096   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.5144   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.6783   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    1.2823    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    2.5121   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.0840    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.6500    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.5616    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.4967    4.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.2648    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    1.9714    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.2733    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -1.2373    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -2.0870    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.5732    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.5240    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.1478    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -0.7752    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -2.6599   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -2.9661    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -2.8987    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.3757   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.8998   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.2443   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -1.4792   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.8754   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.7389    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858   -1.5976   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846    0.7940   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.3230   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.0948   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -0.6290    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.7240   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.8835   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₆O

Average Molecular Weight

280.4885

Monoisotopic Molecular Weight

280.276615774

IUPAC Name

6,10,14-trimethyl-2-methylidenepentadecanal

Traditional Name

6,10,14-trimethyl-2-methylidenepentadecanal

CAS Registry Number

83725-57-9

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O

InChI Identifier

InChI=1S/C19H36O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-18H,5-14H2,1-4H3

InChI Key

PTFJEDBJXCZCDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034496)
Cell membrane (HMDB: HMDB0034496)

Cellular substructure

Extracellular (HMDB: HMDB0034496)
Membrane (HMDB: HMDB0034496)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034496)

Source

Endogenous

Endogenous (HMDB: HMDB0034496)

Plant

Plant (HMDB: HMDB0034496)

Animal

Animal (HMDB: HMDB0034496)

Exogenous

Food

Food (HMDB: HMDB0034496)

Vegetable

Leaf vegetable

New Zealand spinach (FooDB: FOOD00415)
Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034496)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034496)

Cellular process

Cell signaling (HMDB: HMDB0034496)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034496)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034496)

Nutrient

Nutrient (HMDB: HMDB0034496)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034496)

Emulsifier (HMDB: HMDB0034496)

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	0.003 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	5.8e-05 g/L	ALOGPS
logP	7.48	ALOGPS
logP	6.97	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-4.4	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	13	ChemAxon
Refractivity	89.58 m³·mol⁻¹	ChemAxon
Polarizability	37.19 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]+	168.218	31661259
DarkChem	[M-H]-	167.187	31661259
DeepCCS	[M+H]+	177.822	30932474
DeepCCS	[M-H]-	175.319	30932474
DeepCCS	[M-2H]-	209.309	30932474
DeepCCS	[M+Na]+	185.484	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,10,14-Trimethyl-2-methylenepentadecanal	CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O	2270.6	Standard polar	33892256
6,10,14-Trimethyl-2-methylenepentadecanal	CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O	1919.8	Standard non polar	33892256
6,10,14-Trimethyl-2-methylenepentadecanal	CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O	1954.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mx-7940000000-7cbf7790695c74c95ea0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 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 - 6,10,14-Trimethyl-2-methylenepentadecanal 10V, Positive-QTOF	splash10-001i-1190000000-c51a743ada887556b673	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 20V, Positive-QTOF	splash10-0560-6960000000-1bf657a36ac358a78ab0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 40V, Positive-QTOF	splash10-0aor-9320000000-5114bd41242964d0de51	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 10V, Negative-QTOF	splash10-004i-0090000000-39825d219099eecd525c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 20V, Negative-QTOF	splash10-004i-0090000000-f56cead9a2d5dc31acbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 40V, Negative-QTOF	splash10-08gj-5690000000-cc48cc0a3e6dd8d969fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 10V, Positive-QTOF	splash10-001i-3590000000-799e43fc1b086cdd7e1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 20V, Positive-QTOF	splash10-08mr-8900000000-2766d89c2518c8582f63	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 40V, Positive-QTOF	splash10-0apl-9000000000-94034b380acbfbab2aec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 10V, Negative-QTOF	splash10-004i-0090000000-c39304ff6edee7d442e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 20V, Negative-QTOF	splash10-004i-0090000000-9fec9950f530fb7ea4f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-2-methylenepentadecanal 40V, Negative-QTOF	splash10-0h00-1790000000-d415ef74848bdd10bdd0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012990

KNApSAcK ID

C00022160

Chemspider ID

13680180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23286475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6,10,14-Trimethyl-2-methylenepentadecanal (HMDB0034496)

MOL for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

3D MOL for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

3D SDF for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

3D-SDF for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

PDB for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

3D PDB for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

SMILES for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

INCHI for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

Structure for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

3D Structure for HMDB0034496 (6,10,14-Trimethyl-2-methylenepentadecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra