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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 01:46:59 UTC

Update Date

2023-02-21 17:28:02 UTC

HMDB ID

HMDB0040247

Secondary Accession Numbers

HMDB40247

Metabolite Identification

Common Name

2-Undecenal

Description

2-Undecenal, also known as (2E)-2-undecenal or trans-2-undecenal, 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, 2-undecenal is considered to be a fatty aldehyde. 2-Undecenal is a citrus, fat, and fresh tasting compound. 2-Undecenal has been detected, but not quantified in, several different foods, such as milk and milk products, blackberries (Rubus), citrus, herbs and spices, and tortilla chip. This could make 2-undecenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Undecenal.

Structure

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

HMDB0040247
     RDKit          3D
2-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.2447    1.3093   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.0992   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.8749    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -1.1319    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.0926    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1729    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.9599   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.2292   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.1506   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    1.1258   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    2.0779   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    3.2747   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8139    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    1.4710   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.9043   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -0.1549   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -0.6132   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -0.3890    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -1.8553    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.7383   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8533    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6342   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.8036    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8049    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.7330    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.9358   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.4081   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.8740    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.9336   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.4137   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4726   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.7360   -0.7954 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  2  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
 10 31  1  0
 11 32  1  0
M  END

HMDB0040247
     RDKit          3D
2-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.2447    1.3093   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.0992   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.8749    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -1.1319    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.0926    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1729    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.9599   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.2292   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.1506   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    1.1258   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    2.0779   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    3.2747   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8139    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    1.4710   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.9043   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -0.1549   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -0.6132   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -0.3890    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -1.8553    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.7383   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8533    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6342   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.8036    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8049    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.7330    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.9358   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.4081   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.8740    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.9336   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.4137   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4726   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.7360   -0.7954 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  2  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
 10 31  1  0
 11 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.933   6.311   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    HMDB0040247
HETATM    1  C1  UNL     1      -3.245   1.309  -0.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.672  -0.099  -0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.082  -0.875   0.642  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.627  -1.132   0.656  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.795   0.093   0.690  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.706  -0.173   0.773  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.187  -0.960  -0.409  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.639  -1.229  -0.415  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.583  -0.151  -0.559  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.375   1.126  -0.768  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.494   2.078  -0.882  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.254   3.275  -1.080  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.824   1.814   0.228  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.646   1.471  -1.572  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.199   1.904  -0.861  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.794  -0.155  -0.355  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.495  -0.613  -1.457  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.383  -0.389   1.630  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.663  -1.855   0.682  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.354  -1.738  -0.268  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.364  -1.853   1.488  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.890   0.634  -0.303  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.055   0.804   1.489  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.181   0.805   0.822  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.928  -0.733   1.730  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.607  -1.936  -0.372  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.838  -0.408  -1.320  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.940  -1.874   0.457  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.827  -1.934  -1.296  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.666  -0.414  -0.485  1.00  0.00           H  
HETATM   31  H19 UNL     1       2.371   1.473  -0.888  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.494   1.736  -0.795  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   10   30
CONECT   10   11   31
CONECT   11   12   12   32
END

HMDB0040247
     RDKit          3D
2-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.2447    1.3093   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.0992   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.8749    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -1.1319    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.0926    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1729    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.9599   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.2292   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.1506   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    1.1258   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    2.0779   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    3.2747   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8139    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    1.4710   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.9043   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -0.1549   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -0.6132   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -0.3890    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -1.8553    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.7383   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8533    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6342   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.8036    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8049    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.7330    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.9358   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.4081   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.8740    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.9336   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.4137   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4726   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.7360   -0.7954 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  2  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
 10 31  1  0
 11 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-2-Undecenal	ChEBI
(e)-Undec-2-enal	ChEBI
trans-2-Undecenal	ChEBI
trans-Undec-2-enal	ChEBI
FEMA 3423	HMDB
trans-2-Undecen-1-al	HMDB
(2E)-Undecenal	MeSH, HMDB
Undecenal	MeSH, HMDB
2-Undecenal	ChEBI

Chemical Formula

C₁₁H₂₀O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

IUPAC Name

(2E)-undec-2-enal

Traditional Name

(2E)-undec-2-enal

CAS Registry Number

2463-77-6

SMILES

CCCCCCCC\C=C\C=O

InChI Identifier

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+

InChI Key

PANBRUWVURLWGY-MDZDMXLPSA-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
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000065 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	22.27 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.338 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	4.93	ALOGPS
logP	3.87	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.2	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	8	ChemAxon
Refractivity	54.25 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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]+	143.251	31661259
DarkChem	[M-H]-	141.793	31661259
DeepCCS	[M+H]+	147.765	30932474
DeepCCS	[M-H]-	144.382	30932474
DeepCCS	[M-2H]-	182.024	30932474
DeepCCS	[M+Na]+	157.207	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	150.7	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.	8.47 minutes	32390414
Predicted by Siyang on May 30, 2022	19.5626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2468.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	637.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	445.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	857.7 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	824.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1758.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	545.6 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	1664.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	662.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	492.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	726.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	625.6 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Undecenal	CCCCCCCC\C=C\C=O	1719.2	Standard polar	33892256
2-Undecenal	CCCCCCCC\C=C\C=O	1335.2	Standard non polar	33892256
2-Undecenal	CCCCCCCC\C=C\C=O	1359.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-067i-9100000000-970607378108baab7f23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecenal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 10V, Positive-QTOF	splash10-014i-1900000000-b59f109211b79cddff25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOF	splash10-0gb9-8900000000-bbebfc578a6f4e891c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOF	splash10-052f-9000000000-3fee8ad1d7c63f31b6a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOF	splash10-014i-0900000000-77db7133378beff9a1d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOF	splash10-014i-1900000000-377fe7b792ca076e8f4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOF	splash10-0006-9500000000-79a7ccc675bbf2262bd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOF	splash10-014i-0900000000-4a2e8ef51c3998b9532e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOF	splash10-014i-0900000000-b4cbfc8a4fcafa8f04a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOF	splash10-014i-9200000000-aec62b68057a4d4d2506	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 10V, Positive-QTOF	splash10-0api-9000000000-494e6ec24a2e38257921	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOF	splash10-0api-9000000000-80e57499a720ad8c13a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOF	splash10-0a4l-9000000000-15eff23bca322f922949	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Breath

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	Children (1-13 years old)	Both	Normal	24752575	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Transient wheezing	24752575	details
Breath	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Asthma	24752575	details

Associated Disorders and Diseases

Disease References

Asthma
Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]

Associated OMIM IDs

600807 (Asthma)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019963

KNApSAcK ID

C00029332

Chemspider ID

4446477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283356

PDB ID

Not Available

ChEBI ID

132843

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036141

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 2-Undecenal (HMDB0040247)

MOL for HMDB0040247 (2-Undecenal)

3D MOL for HMDB0040247 (2-Undecenal)

3D SDF for HMDB0040247 (2-Undecenal)

3D-SDF for HMDB0040247 (2-Undecenal)

PDB for HMDB0040247 (2-Undecenal)

3D PDB for HMDB0040247 (2-Undecenal)

SMILES for HMDB0040247 (2-Undecenal)

INCHI for HMDB0040247 (2-Undecenal)

Structure for HMDB0040247 (2-Undecenal)

3D Structure for HMDB0040247 (2-Undecenal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra