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Showing metabocard for 7-Dodecenal (HMDB0302567)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:46:40 UTC
Update Date2021-09-23 18:46:40 UTC
HMDB IDHMDB0302567
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Dodecenal
Description7-dodecenal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 7-dodecenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 7-dodecenal can be found in coriander, which makes 7-dodecenal a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302567 (7-Dodecenal)


  Mrv1533004171511032D          

 13 12  0  0  0  0            999 V2000
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302567 (7-Dodecenal)

HMDB0302567
     RDKit          3D
7-Dodecenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8270    0.6040   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    0.7170   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.5980   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.5230   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4609   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.1710    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -1.1441    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -1.2213    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.2565    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -0.4043    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.5435    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    0.3430    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.6438    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.4678   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    0.9938    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    1.1542   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    1.0782   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.5081   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.3568   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.9275    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.5287   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.2736   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.5428   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9924    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.0073    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.3813    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.0882   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.2437    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.7544    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.4986    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.4353    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.1889   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    1.5830    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.1844    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    1.0499   -0.2649 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
  6 24  1  0
  7 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
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
M  END
Download

3D SDF for HMDB0302567 (7-Dodecenal)


  Mrv1533004171511032D          

 13 12  0  0  0  0            999 V2000
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302567

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3

> <INCHI_KEY>
HTUHYXDEKCWDCI-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.307

> <EXACT_MASS>
182.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.944167994253682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodec-7-enal

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
3.9577702086666675

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.781787876997836

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944306028766035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.870799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodec-7-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302567 (7-Dodecenal)

HMDB0302567
     RDKit          3D
7-Dodecenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8270    0.6040   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    0.7170   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.5980   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.5230   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.4609   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.1710    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -1.1441    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -1.2213    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.2565    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -0.4043    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.5435    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    0.3430    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.6438    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.4678   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    0.9938    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    1.1542   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    1.0782   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.5081   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.3568   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.9275    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.5287   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.2736   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.5428   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9924    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.0073    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.3813    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.0882   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.2437    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.7544    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.4986    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.4353    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.1889   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    1.5830    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.1844    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    1.0499   -0.2649 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
  6 24  1  0
  7 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
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
M  END
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PDB for HMDB0302567 (7-Dodecenal)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.288   3.437   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   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 HMDB0302567 (7-Dodecenal)

COMPND    HMDB0302567
HETATM    1  C1  UNL     1      -5.827   0.604  -0.417  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.389   0.717  -0.853  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.676  -0.598  -0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.226  -0.523  -1.110  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.452   0.461  -0.345  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.418   0.171   0.368  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.166  -1.144   0.547  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.612  -1.221   0.071  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.493  -0.257   0.816  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.914  -0.404   0.278  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.868   0.543   0.984  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.212   0.343   0.413  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.837  -0.644   0.723  1.00  0.00           O  
HETATM   14  H1  UNL     1      -6.121  -0.468  -0.483  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.900   0.994   0.615  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.462   1.154  -1.125  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.375   1.078  -1.898  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.912   1.508  -0.242  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.179  -1.357  -1.317  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.776  -0.927   0.365  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.820  -1.529  -0.965  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.193  -0.274  -2.198  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.752   1.543  -0.358  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.103   0.992   0.917  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.340  -2.007   0.102  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.206  -1.381   1.651  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.668  -1.088  -1.031  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.962  -2.244   0.296  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.106   0.754   0.679  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.443  -0.499   1.886  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.270  -1.435   0.396  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.898  -0.189  -0.811  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.506   1.583   0.941  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.910   0.184   2.051  1.00  0.00           H  
HETATM   35  H22 UNL     1       6.640   1.050  -0.265  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    6   23
CONECT    6    7   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   35
END
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SMILES for HMDB0302567 (7-Dodecenal)

CCCCC=CCCCCCC=O
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INCHI for HMDB0302567 (7-Dodecenal)

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H22O
Average Molecular Weight182.307
Monoisotopic Molecular Weight182.167065328
IUPAC Namedodec-7-enal
Traditional Namedodec-7-enal
CAS Registry NumberNot Available
SMILES
CCCCC=CCCCCCC=O
InChI Identifier
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3
InChI KeyHTUHYXDEKCWDCI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP5.13ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)17.78ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.87 m³·mol⁻¹ChemAxon
Polarizability23.94 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
AllCCS[M+H]+148.08932859911
AllCCS[M+H-H2O]+144.3232859911
AllCCS[M+Na]+152.60532859911
AllCCS[M+NH4]+151.59532859911
AllCCS[M-H]-152.14632859911
AllCCS[M+Na-2H]-153.72832859911
AllCCS[M+HCOO]-155.56632859911
DeepCCS[M+H]+150.66930932474
DeepCCS[M-H]-147.01530932474
DeepCCS[M-2H]-184.50330932474
DeepCCS[M+Na]+159.91330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Dodecenal,1TMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C1591.8Semi standard non polar33892256
7-Dodecenal,1TMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C1529.6Standard non polar33892256
7-Dodecenal,1TMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C1625.7Standard polar33892256
7-Dodecenal,1TBDMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C(C)(C)C1805.7Semi standard non polar33892256
7-Dodecenal,1TBDMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C(C)(C)C1735.0Standard non polar33892256
7-Dodecenal,1TBDMS,isomer #1CCCCC=CCCCCC=CO[Si](C)(C)C(C)(C)C1736.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 10V, Positive-QTOFsplash10-001i-1900000000-f0c13a940d521663ca122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 20V, Positive-QTOFsplash10-0159-9800000000-109b1d3053ca5da400c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 40V, Positive-QTOFsplash10-052f-9000000000-fb029d69186506ea18622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-3b413d467abfcb5b03222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 20V, Negative-QTOFsplash10-001i-2900000000-d96886f41025dcd3466e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 40V, Negative-QTOFsplash10-0006-9200000000-16babfeec933afd0f6f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 10V, Positive-QTOFsplash10-05o0-9100000000-743f30718a9aa30156c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 20V, Positive-QTOFsplash10-067i-9000000000-87e654401a58cd62cab52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 40V, Positive-QTOFsplash10-0aou-9000000000-b4bc7e51457b91f117bb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 20V, Negative-QTOFsplash10-001i-1900000000-96c78afaec269506236b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Dodecenal 40V, Negative-QTOFsplash10-014l-9200000000-03c73170159caca875762021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB005186
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3017459
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 ReferencesNot Available