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Showing metabocard for N-Decane (HMDB0031450)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:21 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031450
Secondary Accession Numbers
  • HMDB31450
Metabolite Identification
Common NameN-Decane
DescriptionN-Decane, also known as CH3-[CH2]8-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. N-Decane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, N-decane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 10 carbon atoms. N-Decane is an alkane tasting compound. N-Decane is found, on average, in the highest concentration within common oregano and safflowers. N-Decane has also been detected, but not quantified, in a few different foods, such as corns, sweet bay, and sweet cherries.
Structure
Data?1563862127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031450 (N-Decane)


  Mrv1652303202018592D          

 10  9  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
    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031450 (N-Decane)

HMDB0031450
     RDKit          3D
N-Decane
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9875    1.0196   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.4602   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.9951   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.4059   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.7098    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.0550   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.2505    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.4420    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -0.0620   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.7142   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.5558    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.4367   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.2774    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.7296    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.9500   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -2.0988   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.6751   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.7022   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -0.7464   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -0.2399    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.8017    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.3891   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.0330   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.3423    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2099    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.5356    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.3871    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.0365   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -1.1223   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.7206   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.7814   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.1816   -0.0066 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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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3D SDF for HMDB0031450 (N-Decane)


  Mrv1652303202018592D          

 10  9  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
    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031450

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
DIOQZVSQGTUSAI-UHFFFAOYSA-N

> <FORMULA>
C10H22

> <MOLECULAR_WEIGHT>
142.2817

> <EXACT_MASS>
142.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.605126026227268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decane

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
4.909412552666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.8122

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031450 (N-Decane)

HMDB0031450
     RDKit          3D
N-Decane
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9875    1.0196   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.4602   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.9951   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.4059   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.7098    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.0550   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.2505    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.4420    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -0.0620   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.7142   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.5558    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.4367   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.2774    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.7296    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.9500   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -2.0988   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.6751   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.7022   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -0.7464   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -0.2399    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.8017    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.3891   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.0330   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.3423    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2099    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.5356    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.3871    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.0365   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -1.1223   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.7206   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.7814   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.1816   -0.0066 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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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PDB for HMDB0031450 (N-Decane)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031450 (N-Decane)

COMPND    HMDB0031450
HETATM    1  C1  UNL     1      -3.987   1.020  -0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.811  -0.460  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.982  -0.995  -1.172  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.594  -0.406  -1.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.829  -0.710   0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.528  -0.055  -0.089  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.429  -0.250   1.079  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.738   0.442   0.803  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.463  -0.062  -0.398  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.765   0.714  -0.556  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.309   1.556   0.653  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.879   1.437  -1.100  1.00  0.00           H  
HETATM   13  H3  UNL     1      -5.014   1.277   0.260  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.288  -0.730   0.920  1.00  0.00           H  
HETATM   15  H5  UNL     1      -4.801  -0.950  -0.011  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.991  -2.099  -1.152  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.474  -0.675  -2.114  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.722   0.702  -1.210  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.990  -0.746  -2.028  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.309  -0.240   0.973  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.722  -1.802   0.261  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.978  -0.389  -1.032  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.335   1.033  -0.194  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.651  -1.342   1.256  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.005   0.210   1.991  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.522   1.536   0.615  1.00  0.00           H  
HETATM   27  H17 UNL     1       3.409   0.387   1.679  1.00  0.00           H  
HETATM   28  H18 UNL     1       2.916   0.037  -1.354  1.00  0.00           H  
HETATM   29  H19 UNL     1       3.737  -1.122  -0.254  1.00  0.00           H  
HETATM   30  H20 UNL     1       4.635   1.721  -0.089  1.00  0.00           H  
HETATM   31  H21 UNL     1       5.032   0.781  -1.609  1.00  0.00           H  
HETATM   32  H22 UNL     1       5.560   0.182  -0.007  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   30   31   32
END
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SMILES for HMDB0031450 (N-Decane)

CCCCCCCCCC
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INCHI for HMDB0031450 (N-Decane)

InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]8-CH3ChEBI
DekanChEBI
N-DekanChEBI
DecaneHMDB
N-DecaneChEBI
Chemical FormulaC10H22
Average Molecular Weight142.2817
Monoisotopic Molecular Weight142.172150704
IUPAC Namedecane
Traditional Namedecane
CAS Registry Number124-18-5
SMILES
CCCCCCCCCC
InChI Identifier
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
InChI KeyDIOQZVSQGTUSAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Environmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-31.00 to -28.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point173.00 to 175.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.010The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00071 g/LALOGPS
logP5.87ALOGPS
logP4.91ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.81 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.49731661259
DarkChem[M-H]-132.45431661259
DeepCCS[M+H]+143.23530932474
DeepCCS[M-H]-140.87730932474
DeepCCS[M-2H]-176.86630932474
DeepCCS[M+Na]+152.08930932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-147.432859911

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. Predicted by Afia on May 17, 2022.7.98 minutes32390414
Predicted by Siyang on May 30, 202221.7564 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid50.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2546.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid805.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid301.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid550.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid942.7 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 Acid957.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)195.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1934.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid613.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1835.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid735.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid585.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate832.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA651.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-DecaneCCCCCCCCCC997.1Standard polar33892256
N-DecaneCCCCCCCCCC1000.0Standard non polar33892256
N-DecaneCCCCCCCCCC993.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Decane GC-MS (Non-derivatized)splash10-00di-9000000000-9df97e31eebb5e71f4de2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Decane CI-B (Non-derivatized)splash10-000i-9000000000-9f57f6bcf77f0eac8db32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Decane EI-B (Non-derivatized)splash10-052f-9000000000-eaff23c4d9aac623bf752017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Decane EI-B (Non-derivatized)splash10-052f-9000000000-17ab8ba53e53f7df16092017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Decane CI-B (Non-derivatized)splash10-0006-9800000000-315facd0cd21bf8a59792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Decane GC-MS (Non-derivatized)splash10-00di-9000000000-9df97e31eebb5e71f4de2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Decane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bo-9100000000-2e88ad716e79e280d38d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Decane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-04ad887815740c3910a52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 10V, Positive-QTOFsplash10-0006-0900000000-1b58045e319c12e352542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 20V, Positive-QTOFsplash10-0006-4900000000-1ffce5ce659fec4bafcb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 40V, Positive-QTOFsplash10-052f-9000000000-2922293d4fa6e40815792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 10V, Negative-QTOFsplash10-0006-0900000000-bdbad94f5bf0013e81c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 20V, Negative-QTOFsplash10-0006-0900000000-b404a7c183315a3cde5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 40V, Negative-QTOFsplash10-0006-9700000000-410e228da98c1128e07e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 10V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 20V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 40V, Negative-QTOFsplash10-0006-8900000000-ebadd46bfefd213471f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 10V, Positive-QTOFsplash10-00di-9100000000-a4039cec7c3a7f05e1502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 20V, Positive-QTOFsplash10-00di-9000000000-2a5c3432c5d2069e1abc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Decane 40V, Positive-QTOFsplash10-052f-9000000000-9379596c5d6a79844be72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Asthma
  1. Caldeira M, Barros AS, Bilelo MJ, Parada A, Camara JS, Rocha SM: Profiling allergic asthma volatile metabolic patterns using a headspace-solid phase microextraction/gas chromatography based methodology. J Chromatogr A. 2011 Jun 17;1218(24):3771-80. doi: 10.1016/j.chroma.2011.04.026. Epub 2011 Apr 16. [PubMed:21546028 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005890
KNApSAcK IDC00048375
Chemspider ID14840
KEGG Compound IDNot Available
BioCyc IDCPD-9287
BiGG IDNot Available
Wikipedia LinkDecane
METLIN IDNot Available
PubChem Compound15600
PDB IDD10
ChEBI ID41808
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1353501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .