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Showing metabocard for Dodecatrienoic acid (HMDB0302622)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:12:17 UTC
Update Date2021-09-23 19:12:18 UTC
HMDB IDHMDB0302622
Secondary Accession NumbersNone
Metabolite Identification
Common NameDodecatrienoic acid
DescriptionDodecatrienoic acid, also known as dodecatrienoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Dodecatrienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dodecatrienoic acid can be found in common buckwheat, which makes dodecatrienoic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302622 (Dodecatrienoic acid)


  Mrv1533007131513392D          

 14 13  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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    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
  7  8  1  4  0  0  0
  9  8  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  2  0  0  0  0
 11 12  1  4  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for HMDB0302622 (Dodecatrienoic acid)

HMDB0302622
     RDKit          3D
Dodecatrienoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.8435   -0.1401   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    0.1105    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -1.1798    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.8960    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.0626   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.1846   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.4035   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.8027   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.5529   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.2847    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    1.0113    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.2551    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.3736    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    2.5945    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -0.3770    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510    0.7972   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -0.9168   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.6593    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.6817   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -1.6774   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.8586    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.8868    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.3829    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.7373   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.8205   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.5740   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.3606   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.7201   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.9417   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -0.9965    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    1.7936    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    2.7939    0.0938 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  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
M  END
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3D SDF for HMDB0302622 (Dodecatrienoic acid)


  Mrv1533007131513392D          

 14 13  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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    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
  7  8  1  4  0  0  0
  9  8  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  2  0  0  0  0
 11 12  1  4  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302622

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)

> <INCHI_KEY>
QFQUMHBUJBZOBZ-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.274

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.608159963619556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodeca-2,4,6-trienoic acid

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.7522882939999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.878773975389181

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.0061

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodeca-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302622 (Dodecatrienoic acid)

HMDB0302622
     RDKit          3D
Dodecatrienoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.8435   -0.1401   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    0.1105    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -1.1798    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.8960    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.0626   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.1846   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.4035   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.8027   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.5529   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.2847    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    1.0113    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.2551    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.3736    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    2.5945    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -0.3770    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510    0.7972   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -0.9168   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.6593    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.6817   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -1.6774   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.8586    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.8868    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.3829    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.7373   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.8205   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.5740   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.3606   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.7201   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.9417   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -0.9965    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    1.7936    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    2.7939    0.0938 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  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
M  END
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PDB for HMDB0302622 (Dodecatrienoic acid)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.313   3.644   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.647   1.334   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302622 (Dodecatrienoic acid)

COMPND    HMDB0302622
HETATM    1  C1  UNL     1      -5.843  -0.140  -0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.354   0.111   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.560  -1.180   0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.104  -0.896   0.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.503  -0.063  -0.961  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.140   0.185  -0.688  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.066   0.403  -0.447  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.969  -0.803  -0.249  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.174  -0.553  -0.033  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.512  -0.285   0.207  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.948   1.011   0.254  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.343   1.255   0.504  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.191   0.374   0.685  1.00  0.00           O  
HETATM   14  O2  UNL     1       6.788   2.594   0.544  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.292  -0.377   0.924  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.351   0.797  -0.413  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.107  -0.917  -0.820  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.185   0.659   0.961  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.084   0.682  -0.880  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.775  -1.677  -0.963  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.877  -1.859   0.823  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.561  -1.887   0.118  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.851  -0.383   1.117  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.604  -0.737  -1.894  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.129   0.821  -1.156  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.367   1.574  -0.695  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.578   1.361  -0.361  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.450  -1.720  -0.336  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.441  -1.942  -0.013  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.317  -0.997   0.387  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.244   1.794   0.101  1.00  0.00           H  
HETATM   32  H18 UNL     1       7.666   2.794   0.094  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13   13   14
CONECT   14   32
END
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SMILES for HMDB0302622 (Dodecatrienoic acid)

CCCCCC=CC=CC=CC(O)=O
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INCHI for HMDB0302622 (Dodecatrienoic acid)

InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)
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Synonyms
ValueSource
DODECA-2,4,6-trienoateGenerator
DodecatrienoateGenerator
Chemical FormulaC12H18O2
Average Molecular Weight194.274
Monoisotopic Molecular Weight194.13067982
IUPAC Namedodeca-2,4,6-trienoic acid
Traditional Namedodeca-2,4,6-trienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC=CC=CC=CC(O)=O
InChI Identifier
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)
InChI KeyQFQUMHBUJBZOBZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP4.57ALOGPS
logP3.75ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.01 m³·mol⁻¹ChemAxon
Polarizability23.61 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]+147.85432859911
AllCCS[M+H-H2O]+144.01632859911
AllCCS[M+Na]+152.45432859911
AllCCS[M+NH4]+151.42532859911
AllCCS[M-H]-150.01432859911
AllCCS[M+Na-2H]-151.2532859911
AllCCS[M+HCOO]-152.71232859911
DeepCCS[M+H]+142.32530932474
DeepCCS[M-H]-138.31730932474
DeepCCS[M-2H]-175.64430932474
DeepCCS[M+Na]+151.28930932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dodecatrienoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 10V, Positive-QTOFsplash10-002b-0900000000-6a67eeff8890314a76a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 20V, Positive-QTOFsplash10-000t-5900000000-e4854969973c041731d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 40V, Positive-QTOFsplash10-0f6x-9100000000-cec4a592254f954622602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 10V, Negative-QTOFsplash10-0006-0900000000-974adaa330a5af60f0122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 20V, Negative-QTOFsplash10-0007-0900000000-029e966ab259d2fb71052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 40V, Negative-QTOFsplash10-052g-9600000000-5656a522e4d02788fa992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 10V, Positive-QTOFsplash10-005a-8900000000-7e7230cbaccad99732252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 20V, Positive-QTOFsplash10-069u-9300000000-3d946b4153cb384cd7492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 40V, Positive-QTOFsplash10-00ou-9000000000-d0c9132421cf4dd83f762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 10V, Negative-QTOFsplash10-0006-0900000000-bf0eef3ca85afcc9a81a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 20V, Negative-QTOFsplash10-0a4m-1900000000-48ac604005db12be46552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecatrienoic acid 40V, Negative-QTOFsplash10-014l-9200000000-e2104f892b07fa00fea32021-10-21Wishart 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 IDFDB005435
KNApSAcK IDNot Available
Chemspider ID57561824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54225634
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