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Showing metabocard for 2,6,8-Trimethyldecane (HMDB0030307)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:36:02 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030307
Secondary Accession Numbers
  • HMDB30307
Metabolite Identification
Common Name2,6,8-Trimethyldecane
Description2,6,8-Trimethyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,6,8-Trimethyldecane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,6,8-Trimethyldecane.
Structure
Data?1563861967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030307 (2,6,8-Trimethyldecane)


  Mrv0541 05061305092D          

 13 12  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030307 (2,6,8-Trimethyldecane)

HMDB0030307
     RDKit          3D
2,6,8-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6518    1.7232    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4985   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.7408    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.9529   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5952    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.2061   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1918   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0495    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3431    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.5360    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.9277   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.2156   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.1748    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.3421    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.3786    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4808    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.3338   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6976   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8801    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.6984   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.4768   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7370   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.5935    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0824    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7806   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.2004   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.8550   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.2300   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.7958    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9473    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    1.2717   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.4915   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.4804    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.2701    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8007   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.0627   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.2044   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2477   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.0988   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.1695    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3514    1.1383 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

3D SDF for HMDB0030307 (2,6,8-Trimethyldecane)


  Mrv0541 05061305092D          

 13 12  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030307

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3

> <INCHI_KEY>
SWDJLVOSNCGQGB-UHFFFAOYSA-N

> <FORMULA>
C13H28

> <MOLECULAR_WEIGHT>
184.3614

> <EXACT_MASS>
184.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.746005899821217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8-trimethyldecane

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
5.770469841666666

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.458

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8-trimethyldecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030307 (2,6,8-Trimethyldecane)

HMDB0030307
     RDKit          3D
2,6,8-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6518    1.7232    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4985   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.7408    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.9529   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5952    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.2061   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1918   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0495    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3431    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.5360    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.9277   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.2156   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.1748    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.3421    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.3786    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4808    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.3338   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6976   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8801    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.6984   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.4768   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7370   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.5935    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0824    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7806   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.2004   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.8550   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.2300   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.7958    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9473    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    1.2717   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.4915   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.4804    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.2701    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8007   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.0627   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.2044   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2477   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.0988   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.1695    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3514    1.1383 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

PDB for HMDB0030307 (2,6,8-Trimethyldecane)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    1   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   13                                                       
CONECT   10   12   13                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    6   10                                                  
CONECT   13    5    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0030307 (2,6,8-Trimethyldecane)

COMPND    HMDB0030307
HETATM    1  C1  UNL     1       3.652   1.723   0.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.897   0.498  -0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.337  -0.741   0.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.585  -1.953  -0.566  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.987  -0.595   0.860  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.860  -0.206  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.621  -1.192  -1.131  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.367  -0.050   0.875  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.517   0.343   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.804   0.536   0.836  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.840   0.928  -0.202  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.936  -0.216  -1.205  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.190   1.175   0.420  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.814   2.342   0.141  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.562   2.379   0.445  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.530   1.481   1.573  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.009   0.334  -0.435  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.536   0.698  -1.353  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.013  -0.880   1.202  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.851  -1.698  -1.617  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.521  -2.477  -0.201  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.809  -2.737  -0.473  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.715  -1.594   1.316  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.056   0.082   1.754  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.973   0.781  -0.507  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.535  -1.200  -1.781  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.182  -0.855  -1.820  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.490  -2.230  -0.789  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.148   0.796   1.571  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.544  -0.947   1.496  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.294   1.272  -0.499  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.797  -0.491  -0.684  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.089  -0.480   1.209  1.00  0.00           H  
HETATM   34  H21 UNL     1      -2.690   1.270   1.631  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.436   1.801  -0.741  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.239  -0.063  -2.062  1.00  0.00           H  
HETATM   37  H24 UNL     1      -3.791  -1.204  -0.720  1.00  0.00           H  
HETATM   38  H25 UNL     1      -4.956  -0.248  -1.652  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.943   1.099  -0.367  1.00  0.00           H  
HETATM   40  H27 UNL     1      -5.219   2.169   0.861  1.00  0.00           H  
HETATM   41  H28 UNL     1      -5.373   0.351   1.138  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   35
CONECT   12   36   37   38
CONECT   13   39   40   41
END
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SMILES for HMDB0030307 (2,6,8-Trimethyldecane)

CCC(C)CC(C)CCCC(C)C
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INCHI for HMDB0030307 (2,6,8-Trimethyldecane)

InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6,8-Trimethyl-decaneChEBI
Chemical FormulaC13H28
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
IUPAC Name2,6,8-trimethyldecane
Traditional Name2,6,8-trimethyldecane
CAS Registry Number62108-26-3
SMILES
CCC(C)CC(C)CCCC(C)C
InChI Identifier
InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3
InChI KeySWDJLVOSNCGQGB-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.042 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP6.76ALOGPS
logP5.77ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.46 m³·mol⁻¹ChemAxon
Polarizability25.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.93631661259
DarkChem[M-H]-145.25831661259
DeepCCS[M+H]+158.56430932474
DeepCCS[M-H]-155.16630932474
DeepCCS[M-2H]-192.29930932474
DeepCCS[M+Na]+167.96130932474
AllCCS[M+H]+151.132859911
AllCCS[M+H-H2O]+147.432859911
AllCCS[M+NH4]+154.532859911
AllCCS[M+Na]+155.532859911
AllCCS[M-H]-155.332859911
AllCCS[M+Na-2H]-157.232859911
AllCCS[M+HCOO]-159.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 8.12 minutes32390414
Predicted by Siyang on May 30, 202225.838 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.34 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid46.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2889.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid964.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid351.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid626.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid544.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1243.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1110.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)270.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2167.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid806.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2248.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid789.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid607.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate802.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA758.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6,8-TrimethyldecaneCCC(C)CC(C)CCCC(C)C1124.0Standard polar33892256
2,6,8-TrimethyldecaneCCC(C)CC(C)CCCC(C)C1178.4Standard non polar33892256
2,6,8-TrimethyldecaneCCC(C)CC(C)CCCC(C)C1176.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002145
KNApSAcK IDC00058149
Chemspider ID474900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545608
PDB IDNot Available
ChEBI ID88814
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1818871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .