Hmdb loader
Survey

Showing metabocard for 2-Undecenal (HMDB0040247)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:46:59 UTC
Update Date2023-02-21 17:28:02 UTC
HMDB IDHMDB0040247
Secondary Accession Numbers
  • HMDB40247
Metabolite Identification
Common Name2-Undecenal
Description2-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
Data?1677000482
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040247 (2-Undecenal)


  Mrv0541 05061311432D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040247 (2-Undecenal)

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
Download

3D SDF for HMDB0040247 (2-Undecenal)


  Mrv0541 05061311432D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040247

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15984313074908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-undec-2-enal

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
3.8729466900000005

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203792945095793

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.246500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-undec-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040247 (2-Undecenal)

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
Download

PDB for HMDB0040247 (2-Undecenal)

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
Download

3D PDB for HMDB0040247 (2-Undecenal)

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
Download

SMILES for HMDB0040247 (2-Undecenal)

CCCCCCCC\C=C\C=O
Download

INCHI for HMDB0040247 (2-Undecenal)

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-UndecenalChEBI
(e)-Undec-2-enalChEBI
trans-2-UndecenalChEBI
trans-Undec-2-enalChEBI
FEMA 3423HMDB
trans-2-Undecen-1-alHMDB
(2E)-UndecenalMeSH, HMDB
UndecenalMeSH, HMDB
2-UndecenalChEBI
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Name(2E)-undec-2-enal
Traditional Name(2E)-undec-2-enal
CAS Registry Number2463-77-6
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 KeyPANBRUWVURLWGY-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility22.27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.338 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP4.93ALOGPS
logP3.87ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.25131661259
DarkChem[M-H]-141.79331661259
DeepCCS[M+H]+147.76530932474
DeepCCS[M-H]-144.38230932474
DeepCCS[M-2H]-182.02430932474
DeepCCS[M+Na]+157.20730932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+146.932859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-UndecenalCCCCCCCC\C=C\C=O1719.2Standard polar33892256
2-UndecenalCCCCCCCC\C=C\C=O1335.2Standard non polar33892256
2-UndecenalCCCCCCCC\C=C\C=O1359.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-9100000000-970607378108baab7f232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Positive-QTOFsplash10-014i-1900000000-b59f109211b79cddff252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOFsplash10-0gb9-8900000000-bbebfc578a6f4e891c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOFsplash10-052f-9000000000-3fee8ad1d7c63f31b6a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-77db7133378beff9a1d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOFsplash10-014i-1900000000-377fe7b792ca076e8f4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOFsplash10-0006-9500000000-79a7ccc675bbf2262bd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-4a2e8ef51c3998b9532e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOFsplash10-014i-0900000000-b4cbfc8a4fcafa8f04a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOFsplash10-014i-9200000000-aec62b68057a4d4d25062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Positive-QTOFsplash10-0api-9000000000-494e6ec24a2e382579212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOFsplash10-0api-9000000000-80e57499a720ad8c13a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOFsplash10-0a4l-9000000000-15eff23bca322f9229492021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma		 details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019963
KNApSAcK IDC00029332
Chemspider ID4446477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283356
PDB IDNot Available
ChEBI ID132843
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .