Hmdb loader

Showing metabocard for 2-Methyldecane (HMDB0039000)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:20:53 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0039000
Secondary Accession Numbers
  • HMDB39000
Metabolite Identification
Common Name2-Methyldecane
Description2-Methyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methyldecane has been detected, but not quantified in, herbs and spices and pulses. This could make 2-methyldecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyldecane.
Structure
Data?1563863294
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039000 (2-Methyldecane)


  Mrv0541 05061310472D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
    3.7125    2.1434    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039000 (2-Methyldecane)

HMDB0039000
     RDKit          3D
2-Methyldecane
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.4930    0.1966   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.1364    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.9277    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.4441   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.9677   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.2887    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.4983    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.7133   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.0732   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.2967    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.5475   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.8064   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.9772   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.3890   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    0.6108    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.9154    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.9713    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    1.9736    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.1175   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.5215   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.6297   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.2182   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.1990    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.3747    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.6001    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7096    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.7978   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5256   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -0.2272   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    0.6015    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -0.6135    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.1471    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.8308   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    2.0042    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    2.0059   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
Download

3D SDF for HMDB0039000 (2-Methyldecane)


  Mrv0541 05061310472D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
    3.7125    2.1434    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039000

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3

> <INCHI_KEY>
CNPVJWYWYZMPDS-UHFFFAOYSA-N

> <FORMULA>
C11H24

> <MOLECULAR_WEIGHT>
156.3083

> <EXACT_MASS>
156.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.453540945035602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyldecane

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.196431649000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyldecane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039000 (2-Methyldecane)

HMDB0039000
     RDKit          3D
2-Methyldecane
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.4930    0.1966   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.1364    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.9277    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.4441   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.9677   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.2887    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.4983    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.7133   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.0732   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.2967    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.5475   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.8064   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.9772   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.3890   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    0.6108    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.9154    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.9713    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    1.9736    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.1175   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.5215   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.6297   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.2182   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.1990    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.3747    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.6001    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7096    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.7978   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.5256   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -0.2272   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    0.6015    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -0.6135    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.1471    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.8308   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    2.0042    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    2.0059   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
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PDB for HMDB0039000 (2-Methyldecane)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   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       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2    3   10                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0039000 (2-Methyldecane)

COMPND    HMDB0039000
HETATM    1  C1  UNL     1      -4.493   0.197  -0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.603   0.136   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.341   0.928   0.427  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.509   0.444  -0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.052  -0.968  -0.611  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.213  -1.289   0.564  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.065  -0.498   0.641  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.951  -0.713  -0.537  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.239   0.073  -0.464  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.051  -0.297   0.750  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.035   1.548  -0.532  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.448  -0.806  -1.105  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.172   0.977  -1.326  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.549   0.389  -0.368  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.179   0.611   1.438  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.418  -0.915   0.899  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.802   0.971   1.383  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.647   1.974   0.189  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.660   1.117  -0.872  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.142   0.522  -1.639  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.967  -1.630  -0.673  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.492  -1.218  -1.534  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.715  -1.199   1.541  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.075  -2.375   0.479  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.821   0.600   0.714  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.631  -0.710   1.578  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.255  -1.798  -0.548  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.402  -0.526  -1.466  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.843  -0.227  -1.365  1.00  0.00           H  
HETATM   30  H19 UNL     1       4.186   0.601   1.416  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.091  -0.613   0.483  1.00  0.00           H  
HETATM   32  H21 UNL     1       3.610  -1.147   1.307  1.00  0.00           H  
HETATM   33  H22 UNL     1       2.360   1.831  -1.356  1.00  0.00           H  
HETATM   34  H23 UNL     1       2.752   2.004   0.446  1.00  0.00           H  
HETATM   35  H24 UNL     1       4.035   2.006  -0.789  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   11   29
CONECT   10   30   31   32
CONECT   11   33   34   35
END
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SMILES for HMDB0039000 (2-Methyldecane)

CCCCCCCCC(C)C
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INCHI for HMDB0039000 (2-Methyldecane)

InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-decaneHMDB
Alkanes, C9-13HMDB
C10-13-iso-AlkanesHMDB
Decane, 2-methyl- (8ci)(9ci)HMDB
IsoundecaneHMDB
N-C8H17CH(CH3)2HMDB
Chemical FormulaC11H24
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
IUPAC Name2-methyldecane
Traditional Name2-methyldecane
CAS Registry Number6975-98-0
SMILES
CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3
InChI KeyCNPVJWYWYZMPDS-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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-48.9 °CNot Available
Boiling Point189.30 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.156 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP6.28ALOGPS
logP5.2ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.36 m³·mol⁻¹ChemAxon
Polarizability22.45 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]+140.04531661259
DarkChem[M-H]-136.84931661259
DeepCCS[M+H]+148.47730932474
DeepCCS[M-H]-145.31930932474
DeepCCS[M-2H]-182.45330932474
DeepCCS[M+Na]+157.7830932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-152.732859911

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. Predicted by Afia on May 17, 2022.8.13 minutes32390414
Predicted by Siyang on May 30, 202223.0078 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid49.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2662.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid854.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid316.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid576.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid471.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1031.1 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 Acid1000.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)196.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1986.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid664.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1940.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid753.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid597.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate826.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA677.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethyldecaneCCCCCCCCC(C)C1063.2Standard polar33892256
2-MethyldecaneCCCCCCCCC(C)C1064.9Standard non polar33892256
2-MethyldecaneCCCCCCCCC(C)C1069.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyldecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-059f-9200000000-3c2dfd35c5a577faa7b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyldecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 10V, Positive-QTOFsplash10-0a4i-1900000000-3422d71b0a46b8a908d12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 20V, Positive-QTOFsplash10-0a4i-9700000000-6a3ca41c0e53432b87e72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 40V, Positive-QTOFsplash10-0a4l-9000000000-93484fd60b0ec7244e192016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 10V, Negative-QTOFsplash10-0a4i-0900000000-9ed56ae0f65888639ca42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 20V, Negative-QTOFsplash10-0a4i-0900000000-4c1fca0704f0d3303eca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 40V, Negative-QTOFsplash10-0a4r-9500000000-47d6eddc326aa0d1ac892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 10V, Positive-QTOFsplash10-05g0-9000000000-b381ce4d56a0cc582fd72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 20V, Positive-QTOFsplash10-0abl-9000000000-1e539582c48786d8a9612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 40V, Positive-QTOFsplash10-052f-9000000000-ed5c60cd609c783ce1112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 10V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 20V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyldecane 40V, Negative-QTOFsplash10-0a4j-9500000000-fe86d9b6b993beb4d9d52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018491
KNApSAcK IDNot Available
Chemspider ID21896
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23415
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1510441
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.. .