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Showing metabocard for 2-trans-6-cis-Dodecadienal (HMDB0032531)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:18 UTC
Update Date2023-02-21 17:22:17 UTC
HMDB IDHMDB0032531
Secondary Accession Numbers
  • HMDB32531
Metabolite Identification
Common Name2-trans-6-cis-Dodecadienal
Description2-trans-6-cis-Dodecadienal 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. 2-trans-6-cis-Dodecadienal is a citrus, deep, and mandarin tasting compound. Based on a literature review very few articles have been published on 2-trans-6-cis-Dodecadienal.
Structure
Data?1677000137
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032531 (2-trans-6-cis-Dodecadienal)


  Mrv0541 02241210542D          

 13 12  0  0  0  0            999 V2000
    2.1445   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032531 (2-trans-6-cis-Dodecadienal)

HMDB0032531
     RDKit          3D
2-trans-6-cis-Dodecadienal
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8424   -1.2823    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    0.0089    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    1.1801    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.1356   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.0746   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.1503   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.3505   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.5239    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.6004    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -0.5456    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -0.3852    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.3448   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -0.4583   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -2.0409   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -1.2280    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.7736    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    0.3031    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.1379   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.4812    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    2.0548   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.1452   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.1173   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.9042   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -0.0451    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    0.0363   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.3917   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.4884    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    1.4598    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.5410    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.4693    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.6418   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.2872    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.2162    0.1513 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0032531 (2-trans-6-cis-Dodecadienal)


  Mrv0541 02241210542D          

 13 12  0  0  0  0            999 V2000
    2.1445   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032531

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+

> <INCHI_KEY>
VPEGROOEBNSCCL-JFEAUALZSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.584017931143286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.955593698333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23135746856852

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.964099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032531 (2-trans-6-cis-Dodecadienal)

HMDB0032531
     RDKit          3D
2-trans-6-cis-Dodecadienal
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8424   -1.2823    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    0.0089    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    1.1801    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.1356   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.0746   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.1503   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.3505   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.5239    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.6004    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -0.5456    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -0.3852    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.3448   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -0.4583   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -2.0409   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -1.2280    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.7736    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    0.3031    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.1379   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.4812    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    2.0548   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.1452   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.1173   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.9042   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -0.0451    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    0.0363   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.3917   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.4884    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    1.4598    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.5410    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.4693    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.6418   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.2872    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.2162    0.1513 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0032531 (2-trans-6-cis-Dodecadienal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.003  -1.924   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.003  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003  -0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.617   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.617   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385   2.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   0.384   0.000  0.00  0.00           C+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   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0032531 (2-trans-6-cis-Dodecadienal)

COMPND    HMDB0032531
HETATM    1  C1  UNL     1      -3.842  -1.282   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.366   0.009   0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.466   1.180   0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.235   1.136  -0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.234   0.075  -0.428  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.036   0.150  -1.308  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.182   0.351  -0.844  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.522   0.524   0.568  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.495  -0.600   0.956  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.722  -0.546   0.145  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.924  -0.385   0.671  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.064  -0.345  -0.214  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.925  -0.458  -1.449  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.725  -2.041  -0.261  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.985  -1.228   1.241  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.654  -1.774   1.201  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.244   0.303   0.723  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.854  -0.138  -0.933  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.287   1.481   1.120  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.080   2.055  -0.330  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.509   1.145  -1.832  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.694   2.117  -0.589  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.726  -0.904  -0.741  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.020  -0.045   0.621  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.142   0.036  -2.404  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.008   0.392  -1.576  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.724   0.488   1.294  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.160   1.460   0.678  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.952  -1.541   0.735  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.688  -0.469   2.036  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.634  -0.642  -0.927  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.023  -0.287   1.761  1.00  0.00           H  
HETATM   33  H20 UNL     1       7.075  -0.216   0.151  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
END
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SMILES for HMDB0032531 (2-trans-6-cis-Dodecadienal)

CCCCC\C=C/CC\C=C\C=O
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INCHI for HMDB0032531 (2-trans-6-cis-Dodecadienal)

InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-DODECADIEN-1-alHMDB
Chemical FormulaC12H20O
Average Molecular Weight180.2866
Monoisotopic Molecular Weight180.151415262
IUPAC Name(2E,6Z)-dodeca-2,6-dienal
Traditional Name(2E,6Z)-dodeca-2,6-dienal
CAS Registry Number21662-13-5
SMILES
CCCCC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
InChI KeyVPEGROOEBNSCCL-JFEAUALZSA-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point130.00 to 131.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility11.33 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.327 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.83ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability22.58 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]+148.81731661259
DarkChem[M-H]-147.31231661259
DeepCCS[M+H]+149.43330932474
DeepCCS[M-H]-145.61330932474
DeepCCS[M-2H]-183.32830932474
DeepCCS[M+Na]+158.82430932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+149.732859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-trans-6-cis-DodecadienalCCCCC\C=C/CC\C=C\C=O1898.4Standard polar33892256
2-trans-6-cis-DodecadienalCCCCC\C=C/CC\C=C\C=O1413.1Standard non polar33892256
2-trans-6-cis-DodecadienalCCCCC\C=C/CC\C=C\C=O1452.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-trans-6-cis-Dodecadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-9300000000-13a2dbbfb03bacb628b82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-trans-6-cis-Dodecadienal 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-trans-6-cis-Dodecadienal 10V, Positive-QTOFsplash10-001i-1900000000-237d6478130a6611ad912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 20V, Positive-QTOFsplash10-001i-9800000000-7f0fc70c3c6ead68a4b02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 40V, Positive-QTOFsplash10-0k96-9000000000-1ffb0b6bba81b51da8c72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 10V, Negative-QTOFsplash10-004i-0900000000-29197781cfe609994c8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 20V, Negative-QTOFsplash10-004i-1900000000-9389a3ec09def5f5e73f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 40V, Negative-QTOFsplash10-0006-9500000000-60a2a80cdc3571a78d712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 10V, Positive-QTOFsplash10-069u-9100000000-104e6f17d586aeafc6a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 20V, Positive-QTOFsplash10-066r-9000000000-a549410697bcd3681f2d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 40V, Positive-QTOFsplash10-014l-9000000000-8182e487af215f7719782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 10V, Negative-QTOFsplash10-004i-0900000000-f7c1cd1c67229fb5f7322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 20V, Negative-QTOFsplash10-004i-1900000000-504c88a99df24a645af72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-6-cis-Dodecadienal 40V, Negative-QTOFsplash10-014l-9200000000-1a222518f39bd18b65642021-09-23Wishart 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
  • Extracellular
  • 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 IDFDB010401
KNApSAcK IDNot Available
Chemspider ID4936098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430759
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021341
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.. .