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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:59 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030298

Secondary Accession Numbers

HMDB30298

Metabolite Identification

Common Name

3,6,10-Trimethyltetradecane

Description

3,6,10-Trimethyltetradecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 3,6,10-Trimethyltetradecane.

Structure

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

HMDB0030298
     RDKit          3D
3,6,10-Trimethyltetradecane
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.8113    0.3126    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    1.1444    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.3336    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.0556   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.1021    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.1491   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.7556   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2008   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.4506   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.4841   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.9385    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.0478   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.6730   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.7729    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -1.7297   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.4960    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.6496    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.2992    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    0.9961    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -0.4314    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    1.2612   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    2.1238    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.5947   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.0845    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1291   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.0262    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.0493    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.7418   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -0.8839   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -1.8016    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.6195    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.1437   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.0949   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.4073    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.8273   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.3358    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.4089   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.1125    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.3332    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -2.0108    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.1307   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.0951   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.2517   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.7411   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -1.2859    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -2.7041   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856   -1.7300    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -1.3397   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    0.7630   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    0.2510    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.3067   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.3200    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.4084    1.1673 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
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 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END


  Mrv0541 05061305082D          

 17 16  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030298

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)CCCC(C)CCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H36/c1-6-8-10-16(4)11-9-12-17(5)14-13-15(3)7-2/h15-17H,6-14H2,1-5H3

> <INCHI_KEY>
UWNWTNBGIVBMAE-UHFFFAOYSA-N

> <FORMULA>
C17H36

> <MOLECULAR_WEIGHT>
240.4677

> <EXACT_MASS>
240.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97584110590692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,10-trimethyltetradecane

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
7.5487445016666666

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.86199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10-trimethyltetradecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030298
     RDKit          3D
3,6,10-Trimethyltetradecane
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.8113    0.3126    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    1.1444    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.3336    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.0556   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.1021    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.1491   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.7556   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2008   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.4506   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.4841   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.9385    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.0478   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.6730   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.7729    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -1.7297   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.4960    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.6496    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.2992    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    0.9961    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -0.4314    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    1.2612   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    2.1238    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.5947   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.0845    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1291   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.0262    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.0493    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.7418   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -0.8839   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -1.8016    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.6195    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.1437   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.0949   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.4073    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.8273   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.3358    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.4089   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.1125    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.3332    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -2.0108    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.1307   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.0951   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.2517   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.7411   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -1.2859    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -2.7041   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856   -1.7300    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -1.3397   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    0.7630   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    0.2510    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.3067   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.3200    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.4084    1.1673 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
  5  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
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  7 31  1  0
  7 32  1  0
  8 33  1  0
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 10 37  1  0
 11 38  1  0
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 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  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      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.741   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.073   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.263   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.072   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.407   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6    1    8                                                       
CONECT    7    2   15                                                       
CONECT    8    6   10                                                       
CONECT    9   11   12                                                       
CONECT   10    8   16                                                       
CONECT   11    9   16                                                       
CONECT   12    9   17                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15    3    7   13                                                  
CONECT   16    4   10   11                                                  
CONECT   17    5   12   14                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0030298
HETATM    1  C1  UNL     1       7.811   0.313   1.181  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.724   1.144   0.506  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.452   0.334   0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.286   1.056  -0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.086   0.102   0.116  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.464  -1.149  -0.591  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.821   0.756  -0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.638  -0.201  -0.111  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.642   0.451  -0.519  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.838  -0.484  -0.367  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.058  -0.939   1.003  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.998   0.048  -1.126  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.275  -0.673  -1.104  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.079  -0.773   0.116  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.317  -1.730  -0.230  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.785   0.496   0.519  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.940   1.650   0.804  1.00  0.00           C  
HETATM   18  H1  UNL     1       8.351  -0.299   0.408  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.473   0.996   1.721  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.377  -0.431   1.884  1.00  0.00           H  
HETATM   21  H4  UNL     1       7.014   1.261  -0.554  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.608   2.124   0.971  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.633  -0.595  -0.012  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.209   0.085   1.639  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.429   1.129  -1.153  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.079   2.026   0.418  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.026  -0.049   1.234  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.669  -1.742  -1.031  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.179  -0.884  -1.426  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.008  -1.802   0.153  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.603   1.620   0.357  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.835   1.144  -1.342  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.844  -1.095  -0.690  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.618  -0.407   0.994  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.578   0.827  -1.557  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.872   1.336   0.114  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.507  -1.409  -1.014  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.082  -1.113   1.576  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.641  -0.333   1.675  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.455  -2.011   0.957  1.00  0.00           H  
HETATM   41  H24 UNL     1      -3.071   1.131  -0.913  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.677   0.095  -2.263  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.965  -0.252  -1.935  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.155  -1.741  -1.495  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.634  -1.286   0.940  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.816  -2.704  -0.358  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.886  -1.730   0.694  1.00  0.00           H  
HETATM   48  H31 UNL     1      -6.814  -1.340  -1.106  1.00  0.00           H  
HETATM   49  H32 UNL     1      -6.443   0.763  -0.374  1.00  0.00           H  
HETATM   50  H33 UNL     1      -6.467   0.251   1.386  1.00  0.00           H  
HETATM   51  H34 UNL     1      -4.848   2.307  -0.097  1.00  0.00           H  
HETATM   52  H35 UNL     1      -5.448   2.320   1.603  1.00  0.00           H  
HETATM   53  H36 UNL     1      -3.946   1.408   1.167  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    7   27
CONECT    6   28   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   12   37
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   16   45
CONECT   15   46   47   48
CONECT   16   17   49   50
CONECT   17   51   52   53
END

HMDB0030298
     RDKit          3D
3,6,10-Trimethyltetradecane
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.8113    0.3126    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    1.1444    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.3336    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.0556   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.1021    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.1491   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.7556   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2008   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.4506   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.4841   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.9385    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.0478   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.6730   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.7729    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -1.7297   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.4960    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.6496    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.2992    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    0.9961    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -0.4314    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    1.2612   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    2.1238    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.5947   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.0845    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1291   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.0262    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.0493    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.7418   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -0.8839   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -1.8016    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.6195    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.1437   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.0949   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.4073    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.8273   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.3358    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.4089   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.1125    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.3332    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -2.0108    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.1307   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.0951   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.2517   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.7411   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -1.2859    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -2.7041   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856   -1.7300    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -1.3397   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    0.7630   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    0.2510    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.3067   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.3200    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.4084    1.1673 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₆

Average Molecular Weight

240.4677

Monoisotopic Molecular Weight

240.281701152

IUPAC Name

3,6,10-trimethyltetradecane

Traditional Name

3,6,10-trimethyltetradecane

CAS Registry Number

146367-86-4

SMILES

CCCCC(C)CCCC(C)CCC(C)CC

InChI Identifier

InChI=1S/C17H36/c1-6-8-10-16(4)11-9-12-17(5)14-13-15(3)7-2/h15-17H,6-14H2,1-5H3

InChI Key

UWNWTNBGIVBMAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030298)
Cell membrane (HMDB: HMDB0030298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030298)

Source

Endogenous

Endogenous (HMDB: HMDB0030298)

Exogenous

Food

Food (HMDB: HMDB0030298)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030298)

Process

Not Available

Role

Not Available

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	0.00045 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	1.4e-05 g/L	ALOGPS
logP	8.54	ALOGPS
logP	7.55	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.86 m³·mol⁻¹	ChemAxon
Polarizability	33.98 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]+	160.897	31661259
DarkChem	[M-H]-	159.715	31661259
DeepCCS	[M+H]+	170.74	30932474
DeepCCS	[M-H]-	167.544	30932474
DeepCCS	[M-2H]-	203.92	30932474
DeepCCS	[M+Na]+	179.681	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	176.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.85 minutes	32390414
Predicted by Siyang on May 30, 2022	30.3981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3378.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1111.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	405.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	700.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	700.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1487.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1365.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	295.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2636.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	974.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2583.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	980.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1059.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	856.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,6,10-Trimethyltetradecane	CCCCC(C)CCCC(C)CCC(C)CC	1502.0	Standard polar	33892256
3,6,10-Trimethyltetradecane	CCCCC(C)CCCC(C)CCC(C)CC	1557.3	Standard non polar	33892256
3,6,10-Trimethyltetradecane	CCCCC(C)CCCC(C)CCC(C)CC	1565.5	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 - 3,6,10-Trimethyltetradecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvi-6940000000-5be214b1cd9e998b575d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6,10-Trimethyltetradecane 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 - 3,6,10-Trimethyltetradecane 10V, Positive-QTOF	splash10-0006-2390000000-a66309e00b7862e6203b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 20V, Positive-QTOF	splash10-006x-9820000000-4382619313c54d112b66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 40V, Positive-QTOF	splash10-0abc-9200000000-10d45f062c9029dd9b94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 10V, Negative-QTOF	splash10-000i-0090000000-205429686eae7febb7f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 20V, Negative-QTOF	splash10-000i-0090000000-6086c0c5f4bfd2c70b3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 40V, Negative-QTOF	splash10-0ac0-6960000000-5cebd149d6e745f907d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 10V, Positive-QTOF	splash10-0006-8290000000-1d53ffcac89dac91c679	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 20V, Positive-QTOF	splash10-0a4l-9210000000-a05d2e5cad5c0c2610e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 40V, Positive-QTOF	splash10-0abc-9000000000-1e9b97f3733d41aca092	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 10V, Negative-QTOF	splash10-000i-0090000000-8a2f2b469fd423c6c0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 20V, Negative-QTOF	splash10-000i-0090000000-2c9c741a7e0064b3d871	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6,10-Trimethyltetradecane 40V, Negative-QTOF	splash10-000i-1790000000-05cf66da23991b2d74c3	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

FDB002135

KNApSAcK ID

C00057897

Chemspider ID

35013176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85675411

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818821

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 3,6,10-Trimethyltetradecane (HMDB0030298)

MOL for HMDB0030298 (3,6,10-Trimethyltetradecane)

3D MOL for HMDB0030298 (3,6,10-Trimethyltetradecane)

3D SDF for HMDB0030298 (3,6,10-Trimethyltetradecane)

3D-SDF for HMDB0030298 (3,6,10-Trimethyltetradecane)

PDB for HMDB0030298 (3,6,10-Trimethyltetradecane)

3D PDB for HMDB0030298 (3,6,10-Trimethyltetradecane)

SMILES for HMDB0030298 (3,6,10-Trimethyltetradecane)

INCHI for HMDB0030298 (3,6,10-Trimethyltetradecane)

Structure for HMDB0030298 (3,6,10-Trimethyltetradecane)

3D Structure for HMDB0030298 (3,6,10-Trimethyltetradecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra