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Showing metabocard for Undecane (HMDB0031445)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:16 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031445
Secondary Accession Numbers
  • HMDB31445
Metabolite Identification
Common NameUndecane
DescriptionUndecane, also known as CH3-[CH2]9-CH3 or hendekan, 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. Thus, undecane is considered to be a hydrocarbon lipid molecule. Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. For example, if one is working with a 50 m crosslinked methyl silicone capillary column with an oven temperature increasing slowly, beginning around 60 °C, an 11-carbon molecule like undecane may be used as an internal standard to be compared with the retention times of other 10-, 11-, or 12- carbon molecules, depending on their structures. Undecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. undecane has been detected, but not quantified, in cardamoms. This could make undecane a potential biomarker for the consumption of these foods. Since the boiling point of undecane (196 °C) is well known, it may be used as a comparison for retention times in a gas chromatograph for molecules whose structure has been freshly elucidated. It has 159 isomers. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants.
Structure
Data?1563862126
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031445 (Undecane)


  Mrv1652303202019012D          

 11 10  0  0  0  0            999 V2000
    1.4434   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2471    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
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031445 (Undecane)

HMDB0031445
     RDKit          3D
Undecane
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.9363    1.0081    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.1431   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -1.4300   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.5275   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.6312    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.8364    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.1331    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    0.1153    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.4735   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.4823   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    1.4622    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    1.7658    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    1.5772    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.7823    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -0.2641   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.1389   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -2.2485   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -1.7179    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.3383   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -2.5941   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.8836    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.4419    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.5373   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.8893    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.1604    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.0037    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.8561    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.9185    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.4696   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.2505   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.7466   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -0.5470   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    1.0459    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    1.6674   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.4271    0.2855 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
 10 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
  9 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 HMDB0031445 (Undecane)


  Mrv1652303202019012D          

 11 10  0  0  0  0            999 V2000
    1.4434   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2471    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
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031445

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3

> <INCHI_KEY>
RSJKGSCJYJTIGS-UHFFFAOYSA-N

> <FORMULA>
C11H24

> <MOLECULAR_WEIGHT>
156.3083

> <EXACT_MASS>
156.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.71259372969989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undecane

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.353981217666668

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031445 (Undecane)

HMDB0031445
     RDKit          3D
Undecane
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.9363    1.0081    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.1431   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -1.4300   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.5275   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.6312    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.8364    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.1331    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    0.1153    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.4735   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.4823   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    1.4622    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    1.7658    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    1.5772    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.7823    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -0.2641   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.1389   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -2.2485   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -1.7179    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.3383   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -2.5941   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.8836    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.4419    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.5373   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.8893    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.1604    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.0037    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.8561    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.9185    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.4696   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.2505   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.7466   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -0.5470   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    1.0459    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    1.6674   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.4271    0.2855 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
 10 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
  9 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

PDB for HMDB0031445 (Undecane)

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       2.694  -2.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.308  -2.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.076  -2.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.308  -2.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.694  -1.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -0.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.308   0.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308   2.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.078   2.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308   2.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.308   0.461   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   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0031445 (Undecane)

COMPND    HMDB0031445
HETATM    1  C1  UNL     1       3.936   1.008   0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.333  -0.143  -0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.637  -1.430  -0.046  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.187  -1.527  -0.345  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.356  -0.631   0.486  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.154  -0.836   0.161  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.861   0.133   1.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.360   0.115   0.949  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.741   0.474  -0.452  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.246   0.482  -0.655  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.935   1.462   0.233  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.389   1.766   0.035  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.854   1.577   0.999  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.387   0.782   1.551  1.00  0.00           H  
HETATM   15  H4  UNL     1       5.457  -0.264  -0.096  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.246   0.139  -1.320  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.193  -2.248  -0.600  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.776  -1.718   1.055  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.035  -1.338  -1.456  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.878  -2.594  -0.187  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.454  -0.884   1.550  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.522   0.442   0.257  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.282  -0.537  -0.896  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.436  -1.889   0.342  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.535   1.160   0.737  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.531   0.004   2.126  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.737   0.856   1.699  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.694  -0.919   1.220  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.301   1.470  -0.676  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.264  -0.250  -1.137  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.469   0.747  -1.706  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.594  -0.547  -0.481  1.00  0.00           H  
HETATM   33  H22 UNL     1      -5.141   1.046   1.255  1.00  0.00           H  
HETATM   34  H23 UNL     1      -5.950   1.667  -0.198  1.00  0.00           H  
HETATM   35  H24 UNL     1      -4.408   2.427   0.286  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   29   30
CONECT   10   11   31   32
CONECT   11   33   34   35
END
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SMILES for HMDB0031445 (Undecane)

CCCCCCCCCCC
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INCHI for HMDB0031445 (Undecane)

InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]9-CH3ChEBI
HendecaneChEBI
HendekanChEBI
N-UndecaneChEBI
UndekanChEBI
Chemical FormulaC11H24
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
IUPAC Nameundecane
Traditional Nameundecane
CAS Registry Number1120-21-4
SMILES
CCCCCCCCCCC
InChI Identifier
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
InChI KeyRSJKGSCJYJTIGS-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 effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point195.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.26 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.312 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP5.96ALOGPS
logP5.35ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.41 m³·mol⁻¹ChemAxon
Polarizability22.71 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]+138.67831661259
DarkChem[M-H]-136.97231661259
DeepCCS[M+H]+146.830932474
DeepCCS[M-H]-144.24430932474
DeepCCS[M-2H]-180.66430932474
DeepCCS[M+Na]+155.98630932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-148.432859911
AllCCS[M+HCOO]-150.832859911

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, 2022.8.68 minutes32390414
Predicted by Siyang on May 30, 202222.8988 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.29 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid49.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2667.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid839.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid310.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid564.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid474.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid991.8 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 Acid1004.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)181.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2044.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid638.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1904.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid778.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid605.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate861.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA666.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
UndecaneCCCCCCCCCCC1099.4Standard polar33892256
UndecaneCCCCCCCCCCC1100.9Standard non polar33892256
UndecaneCCCCCCCCCCC1093.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff2562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e7602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff2562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474af2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecane CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e7602018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adv-9200000000-565edad68debdb1286312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-fa9a109c9586ea5b171c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOFsplash10-0a4i-0900000000-15da955a42abe4122baa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOFsplash10-0a4i-4900000000-77ab22ced3a4108990b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOFsplash10-052f-9100000000-83d69bc58fb2c54f4d6e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOFsplash10-0a4i-0900000000-9ed56ae0f65888639ca42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOFsplash10-0a4i-0900000000-4d5492fe34ce2c0ebed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOFsplash10-0a4i-9800000000-9c81ef9be9c5f91ed2c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOFsplash10-0a4i-0900000000-d2e6b423da7c99ff19882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOFsplash10-0a4i-5900000000-1b86e44f61bb17996c502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOFsplash10-052r-9100000000-3f79b636fdbedd72cb642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOFsplash10-059l-9000000000-7455744c1576454be9d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOFsplash10-0006-9000000000-aa50e01e1c28cd3c55712021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis 		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
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 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005363
KNApSAcK IDC00032443
Chemspider ID13619
KEGG Compound IDNot Available
BioCyc IDCPD-9289
BiGG IDNot Available
Wikipedia LinkUndecane
METLIN IDNot Available
PubChem Compound14257
PDB IDNot Available
ChEBI ID46342
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040461
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.. .