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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:39:58 UTC

Update Date

2023-02-21 17:19:46 UTC

HMDB ID

HMDB0030941

Secondary Accession Numbers

HMDB30941

Metabolite Identification

Common Name

Undecanal

Description

Undecanal, also known as undecyl aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, undecanal is considered to be a fatty aldehyde lipid molecule. Undecanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanal is a sweet, aldehydic, and citrus tasting compound. Undecanal is found, on average, in the highest concentration within corianders. Undecanal has also been detected, but not quantified, in several different foods, such as lemons, sweet basils, rocket salad (ssp.), corns, and citrus. This could make undecanal a potential biomarker for the consumption of these foods. Found in many essential oils, e.g. Citrus subspecies and oval kumquat Fortunella marginata.

Structure

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

HMDB0030941
     RDKit          3D
Undecanal
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.0907   -0.6479   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.4978   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.0273   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.1289   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.7257   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.0336    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -0.5002    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.5956    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.0517    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.8812    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.2807   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9691   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -1.2450   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -0.2347   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -1.3306    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.1916    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.6018    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.6587   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    1.8636    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.6888   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.1131   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.6131   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5424    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.9744    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.0348    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.2538    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2119    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.2515    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.5275    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.8538    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -1.8412    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -1.1776    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.7412   -1.3064 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
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
M  END

HMDB0030941
     RDKit          3D
Undecanal
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.0907   -0.6479   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.4978   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.0273   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.1289   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.7257   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.0336    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -0.5002    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.5956    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.0517    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.8812    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.2807   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9691   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -1.2450   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -0.2347   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -1.3306    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.1916    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.6018    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.6587   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    1.8636    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.6888   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.1131   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.6131   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5424    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.9744    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.0348    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.2538    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2119    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.2515    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.5275    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.8538    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -1.8412    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -1.1776    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.7412   -1.3064 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
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
M  END

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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+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   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030941
HETATM    1  C1  UNL     1      -5.091  -0.648  -0.763  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.110   0.498  -0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.676  -0.027  -0.625  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.733   1.129  -0.609  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.288   0.726  -0.499  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.094  -0.034   0.769  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.302  -0.500   1.018  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.315   0.596   1.103  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.692   0.052   1.356  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.176  -0.881   0.291  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.255  -0.281  -1.046  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.639  -0.969  -1.978  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.912  -1.245  -1.677  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.102  -0.235  -0.773  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.966  -1.331   0.096  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.251   1.061  -1.685  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.305   1.192   0.093  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.674  -0.602   0.334  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.514  -0.659  -1.511  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.993   1.864   0.183  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.880   1.689  -1.574  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.010   0.113  -1.374  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.371   1.613  -0.482  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.522   0.542   1.610  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.719  -0.974   0.707  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.306  -1.035   1.993  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.550  -1.254   0.241  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.246   1.212   0.194  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.058   1.251   1.961  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.644  -0.528   2.307  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.439   0.854   1.522  1.00  0.00           H  
HETATM   32  H20 UNL     1       3.605  -1.841   0.289  1.00  0.00           H  
HETATM   33  H21 UNL     1       5.221  -1.178   0.578  1.00  0.00           H  
HETATM   34  H22 UNL     1       4.000   0.741  -1.306  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   34
END

HMDB0030941
     RDKit          3D
Undecanal
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.0907   -0.6479   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.4978   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.0273   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.1289   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.7257   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.0336    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -0.5002    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.5956    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.0517    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.8812    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.2807   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9691   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -1.2450   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -0.2347   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -1.3306    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.1916    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.6018    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.6587   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    1.8636    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.6888   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.1131   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.6131   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5424    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.9744    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.0348    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.2538    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2119    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.2515    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.5275    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.8538    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -1.8412    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -1.1776    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.7412   -1.3064 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
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Undecanal	ChEBI
Undecanaldehyde	ChEBI
Undecyl aldehyde	ChEBI
Undecylaldehyde	ChEBI
Undecylic aldehyde	ChEBI
1-Undecanal	HMDB
Aldehyde C-11	HMDB
C11 Aldehyde	HMDB
FEMA 3092	HMDB
Hendecanal	HMDB
Hendecanaldehyde	HMDB
N-Indecyl aldehyde	HMDB

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

undecanal

Traditional Name

undecanal

CAS Registry Number

112-44-7

SMILES

CCCCCCCCCCC=O

InChI Identifier

InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

InChI Key

KMPQYAYAQWNLME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:46202 )
Fatty aldehydes (LMFA06000064 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0030941)
Cell membrane (HMDB: HMDB0030941)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030941)

Source

Exogenous

Exogenous (HMDB: HMDB0030941)

Food

Food (HMDB: HMDB0030941)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)

Leaf vegetable

Rocket salad (ssp.) (FooDB: FOOD00077)

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

Coriander (FooDB: FOOD00061)
Sweet basil (FooDB: FOOD00119)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Endogenous

Endogenous (HMDB: HMDB0030941)

Plant

Plant (HMDB: HMDB0030941)
Poaceae (HMDB: HMDB0030941)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0030941)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0030941)

Fragrance (HMDB: HMDB0030941)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-4 °C	Not Available
Boiling Point	109.00 to 115.00 °C. @ 5.00 mm Hg	The Good Scents Company Information System
Water Solubility	14.27 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.480 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.98	ALOGPS
logP	3.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	143.17	31661259
DarkChem	[M-H]-	139.812	31661259
DeepCCS	[M+H]+	149.224	30932474
DeepCCS	[M-H]-	146.151	30932474
DeepCCS	[M-2H]-	183.22	30932474
DeepCCS	[M+Na]+	158.419	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	140.9	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.53 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9359 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2416.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	678.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	437.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	834.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	879.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1788.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1679.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	656.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	736.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	620.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Undecanal	CCCCCCCCCCC=O	1579.9	Standard polar	33892256
Undecanal	CCCCCCCCCCC=O	1284.3	Standard non polar	33892256
Undecanal	CCCCCCCCCCC=O	1307.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Undecanal,1TMS,isomer #1	CCCCCCCCCC=CO[Si](C)(C)C	1518.9	Semi standard non polar	33892256
Undecanal,1TMS,isomer #1	CCCCCCCCCC=CO[Si](C)(C)C	1457.8	Standard non polar	33892256
Undecanal,1TBDMS,isomer #1	CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1735.8	Semi standard non polar	33892256
Undecanal,1TBDMS,isomer #1	CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1664.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Undecanal EI-B (Non-derivatized)	splash10-052f-9000000000-2fcad3720d90d5be38ab	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecanal EI-B (Non-derivatized)	splash10-052f-9000000000-0e1bd3711b82727e6689	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecanal EI-B (Non-derivatized)	splash10-052f-9000000000-2fcad3720d90d5be38ab	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Undecanal EI-B (Non-derivatized)	splash10-052f-9000000000-0e1bd3711b82727e6689	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Undecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ds-9300000000-c3569944af589d82620e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Undecanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-bf7a71c1bd03239ab7a8	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 - Undecanal 10V, Positive-QTOF	splash10-00di-1900000000-67b8841e092bbd49e391	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 20V, Positive-QTOF	splash10-0fkc-8900000000-048c31ce18fdfae436c8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 40V, Positive-QTOF	splash10-052f-9000000000-f2b47c943ccc26690308	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 10V, Negative-QTOF	splash10-014i-0900000000-aabb1d97bb6f95daa821	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 20V, Negative-QTOF	splash10-014i-1900000000-f185c1a0cfe4a12e3a09	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 40V, Negative-QTOF	splash10-0006-9100000000-124d4d8149a47c2e115f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 20V, Negative-QTOF	splash10-014i-0900000000-0925f8e909be3802e81e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 40V, Negative-QTOF	splash10-05mo-9100000000-f375053b96a257e1a71e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 10V, Positive-QTOF	splash10-0a4i-9000000000-a61bb0f115a58f2d2f14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 20V, Positive-QTOF	splash10-0a4l-9000000000-19d6c4481d4c1eb2de63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal 40V, Positive-QTOF	splash10-0a4l-9000000000-a1bab10efed00523cacb	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04093

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002916

KNApSAcK ID

C00032442

Chemspider ID

7894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Undecanal

METLIN ID

Not Available

PubChem Compound

8186

PDB ID

Not Available

ChEBI ID

46202

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Undecanal (HMDB0030941)

MOL for HMDB0030941 (Undecanal)

3D MOL for HMDB0030941 (Undecanal)

3D SDF for HMDB0030941 (Undecanal)

3D-SDF for HMDB0030941 (Undecanal)

PDB for HMDB0030941 (Undecanal)

3D PDB for HMDB0030941 (Undecanal)

SMILES for HMDB0030941 (Undecanal)

INCHI for HMDB0030941 (Undecanal)

Structure for HMDB0030941 (Undecanal)

3D Structure for HMDB0030941 (Undecanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra