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Showing metabocard for 2,5-Undecadienal (HMDB0033546)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:02 UTC
Update Date2023-02-21 17:23:23 UTC
HMDB IDHMDB0033546
Secondary Accession Numbers
  • HMDB33546
Metabolite Identification
Common Name2,5-Undecadienal
Description2,5-Undecadienal 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. Based on a literature review very few articles have been published on 2,5-Undecadienal.
Structure
Data?1677000203
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033546 (2,5-Undecadienal)


  Mrv0541 05061307112D          

 12 11  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    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  2  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 HMDB0033546 (2,5-Undecadienal)

HMDB0033546
     RDKit          3D
2,5-Undecadienal
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.2465   -1.5259    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -0.7425    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.3301   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.2146    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.4575    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -0.2230   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    0.0542   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.0262   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.2794   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.2637    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -0.4565    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -1.0758   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -2.2521    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.8380    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.0797   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.3310    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.4233    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.1412   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9776   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.9192   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    1.8207    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.3555    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.1098    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -0.9954   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4941   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6540   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.7273   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -0.2416   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    0.8073    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -0.4660    1.5301 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  2  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0033546 (2,5-Undecadienal)


  Mrv0541 05061307112D          

 12 11  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    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  2  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>
HMDB0033546

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h6-7,9-11H,2-5,8H2,1H3/b7-6-,10-9+

> <INCHI_KEY>
XCXOPZBEPMNLSI-IXWMQOLASA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.4092105772681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5Z)-undeca-2,5-dienal

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.5110250333333335

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3672204468882105

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.363099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5Z)-undeca-2,5-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033546 (2,5-Undecadienal)

HMDB0033546
     RDKit          3D
2,5-Undecadienal
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.2465   -1.5259    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -0.7425    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.3301   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.2146    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.4575    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -0.2230   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    0.0542   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.0262   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.2794   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.2637    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -0.4565    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -1.0758   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -2.2521    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.8380    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.0797   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.3310    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.4233    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.1412   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9776   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.9192   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    1.8207    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.3555    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.1098    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -0.9954   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4941   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6540   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.7273   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -0.2416   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    0.8073    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -0.4660    1.5301 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  2  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0033546 (2,5-Undecadienal)

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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.977   4.826   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
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3D PDB for HMDB0033546 (2,5-Undecadienal)

COMPND    HMDB0033546
HETATM    1  C1  UNL     1       4.246  -1.526   0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.054  -0.742   0.900  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.739   0.330  -0.084  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.596   1.215   0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.282   0.457   0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.070  -0.223  -0.821  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.176   0.054  -1.450  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.175   1.026  -1.022  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.479   0.279  -0.813  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.076   0.264   0.363  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.340  -0.457   0.580  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.871  -1.076  -0.375  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.624  -2.252   1.075  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.063  -0.838   0.081  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.962  -2.080  -0.575  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.409  -0.331   1.878  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.226  -1.423   1.134  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.561  -0.141  -1.073  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.636   0.978  -0.181  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.433   1.919  -0.564  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.813   1.821   1.165  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.495  -0.355   1.186  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.480   1.110   0.827  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.639  -0.995  -1.240  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.386  -0.494  -2.398  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.974   1.654  -0.174  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.429   1.727  -1.883  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.914  -0.242  -1.639  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.590   0.807   1.159  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.818  -0.466   1.530  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    7   24
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
END
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SMILES for HMDB0033546 (2,5-Undecadienal)

CCCCC\C=C/C\C=C\C=O
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INCHI for HMDB0033546 (2,5-Undecadienal)

InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h6-7,9-11H,2-5,8H2,1H3/b7-6-,10-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name(2E,5Z)-undeca-2,5-dienal
Traditional Name(2E,5Z)-undeca-2,5-dienal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C\C=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h6-7,9-11H,2-5,8H2,1H3/b7-6-,10-9+
InChI KeyXCXOPZBEPMNLSI-IXWMQOLASA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP4.31ALOGPS
logP3.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability20.41 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]+146.45731661259
DarkChem[M-H]-143.01231661259
DeepCCS[M+H]+145.64930932474
DeepCCS[M-H]-141.97330932474
DeepCCS[M-2H]-179.69930932474
DeepCCS[M+Na]+154.98730932474
AllCCS[M+H]+141.732859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-145.432859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-UndecadienalCCCCC\C=C/C\C=C\C=O1815.6Standard polar33892256
2,5-UndecadienalCCCCC\C=C/C\C=C\C=O1320.8Standard non polar33892256
2,5-UndecadienalCCCCC\C=C/C\C=C\C=O1357.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Undecadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9300000000-313cf79ad741268bd0192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Undecadienal 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 - 2,5-Undecadienal 10V, Positive-QTOFsplash10-014i-1900000000-7ce499c163a90a22a0872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 20V, Positive-QTOFsplash10-015a-9800000000-fc9ec360a8c3e1e023c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 40V, Positive-QTOFsplash10-0k96-9000000000-3a0390147d22661125812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 10V, Negative-QTOFsplash10-014i-0900000000-9983dea5bf7f5d72a06d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 20V, Negative-QTOFsplash10-014i-1900000000-ffbf9a0776c6ad48d3cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 40V, Negative-QTOFsplash10-0006-9500000000-859d9cd368ff5ca8e8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 10V, Negative-QTOFsplash10-014i-0900000000-05af9fd30de6fd63473b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 20V, Negative-QTOFsplash10-014i-0900000000-b8cf9d08c725b4364bbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 40V, Negative-QTOFsplash10-014i-9000000000-9019cfa370ffddc6d20c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 10V, Positive-QTOFsplash10-017i-9000000000-f2797116f93642480e562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 20V, Positive-QTOFsplash10-016r-9000000000-b4b8d171b56cf93f64442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Undecadienal 40V, Positive-QTOFsplash10-067l-9000000000-ec88063cea38b51ed30b2021-09-23Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011610
KNApSAcK IDNot Available
Chemspider ID30777020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44177175
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .