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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:43:16 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031445

Secondary Accession Numbers

HMDB31445

Metabolite Identification

Common Name

Undecane

Description

Undecane, 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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]9-CH3	ChEBI
Hendecane	ChEBI
Hendekan	ChEBI
N-Undecane	ChEBI
Undekan	ChEBI

Chemical Formula

C₁₁H₂₄

Average Molecular Weight

156.3083

Monoisotopic Molecular Weight

156.187800768

IUPAC Name

undecane

Traditional Name

undecane

CAS Registry Number

1120-21-4

SMILES

CCCCCCCCCCC

InChI Identifier

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

InChI Key

RSJKGSCJYJTIGS-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:46342 )
Hydrocarbons (LMFA11000591 )
an alkane (CPD-9289 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031445)
Cell membrane (HMDB: HMDB0031445)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0031445)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0031445)
Urine (HMDB: HMDB0031445)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031445)

Source

Endogenous

Endogenous (HMDB: HMDB0031445)

Plant

Plant (HMDB: HMDB0031445)

Exogenous

Food

Food (HMDB: HMDB0031445)

Herb and spice

Spice

Cardamom (FooDB: FOOD00074)

Process

Naturally occurring process

Biological process

Biochemical pathway

Asthma (HMDB: HMDB0031445)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-26.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	195.00 to 198.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.312 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	5.96	ALOGPS
logP	5.35	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.41 m³·mol⁻¹	ChemAxon
Polarizability	22.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.678	31661259
DarkChem	[M-H]-	136.972	31661259
DeepCCS	[M+H]+	146.8	30932474
DeepCCS	[M-H]-	144.244	30932474
DeepCCS	[M-2H]-	180.664	30932474
DeepCCS	[M+Na]+	155.986	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Undecane	CCCCCCCCCCC	1099.4	Standard polar	33892256
Undecane	CCCCCCCCCCC	1100.9	Standard non polar	33892256
Undecane	CCCCCCCCCCC	1093.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-0a4l-9000000000-3b14c66dbcb7dadff256	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-052f-9000000000-f805eba4b3f7bc1e0ad7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-0006-9000000000-531ffbd4e0c13e7c70a4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-052f-9000000000-f52ef10aa893b46474af	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane CI-B (Non-derivatized)	splash10-0a4i-9800000000-e16f69b0d73326e5e760	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-0a4l-9000000000-3b14c66dbcb7dadff256	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-052f-9000000000-f805eba4b3f7bc1e0ad7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-0006-9000000000-531ffbd4e0c13e7c70a4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane EI-B (Non-derivatized)	splash10-052f-9000000000-f52ef10aa893b46474af	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecane CI-B (Non-derivatized)	splash10-0a4i-9800000000-e16f69b0d73326e5e760	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adv-9200000000-565edad68debdb128631	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Undecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-fa9a109c9586ea5b171c	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOF	splash10-0a4i-0900000000-15da955a42abe4122baa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOF	splash10-0a4i-4900000000-77ab22ced3a4108990b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOF	splash10-052f-9100000000-83d69bc58fb2c54f4d6e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOF	splash10-0a4i-0900000000-9ed56ae0f65888639ca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOF	splash10-0a4i-0900000000-4d5492fe34ce2c0ebed1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOF	splash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 10V, Negative-QTOF	splash10-0a4i-0900000000-d2e6b423da7c99ff1988	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 20V, Negative-QTOF	splash10-0a4i-0900000000-d2e6b423da7c99ff1988	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 40V, Negative-QTOF	splash10-0a4i-5900000000-1b86e44f61bb17996c50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 10V, Positive-QTOF	splash10-052r-9100000000-3f79b636fdbedd72cb64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 20V, Positive-QTOF	splash10-059l-9000000000-7455744c1576454be9d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecane 40V, Positive-QTOF	splash10-0006-9000000000-aa50e01e1c28cd3c5571	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Breath
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Asthma	19793086	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	23516449	details

Associated Disorders and Diseases

Disease References

Asthma
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
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
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

600807 (Asthma)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005363

KNApSAcK ID

C00032443

Chemspider ID

13619

KEGG Compound ID

Not Available

BioCyc ID

CPD-9289

BiGG ID

Not Available

Wikipedia Link

Undecane

METLIN ID

Not Available

PubChem Compound

14257

PDB ID

Not Available

ChEBI ID

46342

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040461

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for Undecane (HMDB0031445)

MOL for HMDB0031445 (Undecane)

3D MOL for HMDB0031445 (Undecane)

3D SDF for HMDB0031445 (Undecane)

3D-SDF for HMDB0031445 (Undecane)

PDB for HMDB0031445 (Undecane)

3D PDB for HMDB0031445 (Undecane)

SMILES for HMDB0031445 (Undecane)

INCHI for HMDB0031445 (Undecane)

Structure for HMDB0031445 (Undecane)

3D Structure for HMDB0031445 (Undecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra