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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:33 UTC

Update Date

2023-02-21 17:23:52 UTC

HMDB ID

HMDB0034099

Secondary Accession Numbers

HMDB34099

Metabolite Identification

Common Name

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid

Description

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, also known as (2E,4E)-2,7-dimethylocta-2,4-dienedioate, 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. Based on a literature review a small amount of articles have been published on (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034099
     RDKit          3D
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.3998    1.3693   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.0325    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.4280    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.3722    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.0456    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.7253    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.0651   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.2813   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.8862   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9539   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.5364   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.7744    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -0.3944    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.0352    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.1531    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    1.2943   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    1.6865   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -1.4184    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.3518   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -1.0316    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.8382    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.7669   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.1305   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.0140   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.6998   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1606    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.2665   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.8218    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END


  Mrv0541 02241208072D          

 14 13  0  0  0  0            999 V2000
   -3.2171   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.0323    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
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034099

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C\C=C\C=C(/C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+

> <INCHI_KEY>
ZBXYMKUZCWCGPC-BDWKERMESA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.557856830292764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9542302933333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.943266428868652

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203051324767384

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
53.0825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034099
     RDKit          3D
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.3998    1.3693   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.0325    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.4280    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.3722    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.0456    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.7253    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.0651   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.2813   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.8862   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9539   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.5364   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.7744    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -0.3944    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.0352    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.1531    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    1.2943   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    1.6865   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -1.4184    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.3518   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -1.0316    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.8382    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.7669   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.1305   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.0140   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.6998   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1606    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.2665   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.8218    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END

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      -6.005  -0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.671   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.336  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.336   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.671  -0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.671   1.927   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.336  -1.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.336   1.927   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.005   0.387   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.671  -1.927   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   13   14                                                  
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0034099
HETATM    1  C1  UNL     1      -3.400   1.369  -0.307  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.225   0.033   0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.017  -0.428   0.555  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.831   0.372   0.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.392  -0.046   0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.618   0.725   0.301  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.569   0.065  -0.639  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.994  -1.281  -0.070  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.798   0.886  -0.750  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.893   1.954  -0.096  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.876   0.536  -1.552  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.409  -0.774   0.543  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.569  -0.394   0.303  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.233  -2.035   1.094  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.771   2.153   0.174  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.212   1.294  -1.403  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.448   1.687  -0.182  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.952  -1.418   0.983  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.926   1.352  -0.137  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.497  -1.032   0.980  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.156   0.838   1.283  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.410   1.767  -0.029  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.144  -0.131  -1.639  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.174  -2.014  -0.080  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.806  -1.700  -0.722  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.404  -1.161   0.937  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.782   0.266  -1.168  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.517  -2.822   0.503  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   12
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END

HMDB0034099
     RDKit          3D
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.3998    1.3693   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.0325    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.4280    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.3722    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.0456    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.7253    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.0651   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.2813   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.8862   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9539   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.5364   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.7744    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -0.3944    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.0352    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.1531    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    1.2943   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    1.6865   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -1.4184    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.3518   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -1.0316    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.8382    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.7669   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.1305   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.0140   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.6998   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1606    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.2665   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.8218    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E)-2,7-Dimethyl-2,4-octadienedioate	Generator
(2E,4E)-2,7-Dimethylocta-2,4-dienedioate	HMDB

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Weight

198.2158

Monoisotopic Molecular Weight

198.089208936

IUPAC Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

Traditional Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

CAS Registry Number

110107-15-8

SMILES

CC(C\C=C\C=C(/C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+

InChI Key

ZBXYMKUZCWCGPC-BDWKERMESA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034099)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034099)

Source

Endogenous

Endogenous (HMDB: HMDB0034099)

Plant

Plant (HMDB: HMDB0034099)

Animal

Animal (HMDB: HMDB0034099)

Exogenous

Food

Food (HMDB: HMDB0034099)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0034099)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034099)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034099)

Lipid metabolism pathway (HMDB: HMDB0034099)

Cellular process

Cell signaling (HMDB: HMDB0034099)

Biochemical process

Lipid transport (HMDB: HMDB0034099)

Role

Biological role

Energy source (HMDB: HMDB0034099)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034099)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124 - 126 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3588 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.08 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.821	31661259
DarkChem	[M-H]-	147.481	31661259
DeepCCS	[M+H]+	141.157	30932474
DeepCCS	[M-H]-	137.664	30932474
DeepCCS	[M-2H]-	174.53	30932474
DeepCCS	[M+Na]+	150.069	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	146.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.8 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1276 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1780.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	327.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	386.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	361.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	918.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1082.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	43.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid	CC(C\C=C\C=C(/C)C(O)=O)C(O)=O	3100.3	Standard polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid	CC(C\C=C\C=C(/C)C(O)=O)C(O)=O	1545.8	Standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid	CC(C\C=C\C=C(/C)C(O)=O)C(O)=O	1775.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,1TMS,isomer #1	C/C(=C\C=C\CC(C)C(=O)O)C(=O)O[Si](C)(C)C	1767.6	Semi standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,1TMS,isomer #2	C/C(=C\C=C\CC(C)C(=O)O[Si](C)(C)C)C(=O)O	1810.4	Semi standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,2TMS,isomer #1	C/C(=C\C=C\CC(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1806.6	Semi standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,1TBDMS,isomer #1	C/C(=C\C=C\CC(C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2015.0	Semi standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,1TBDMS,isomer #2	C/C(=C\C=C\CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2060.8	Semi standard non polar	33892256
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid,2TBDMS,isomer #1	C/C(=C\C=C\CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2263.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi3-6900000000-12e7aff180eb1b681d0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9221000000-c91ee355d3a349f31559	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 10V, Positive-QTOF	splash10-0002-0900000000-25a79c8e005ceca5cfd5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 20V, Positive-QTOF	splash10-0fc1-3900000000-ad0c0ae1a8b982efac48	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 40V, Positive-QTOF	splash10-0a4i-9700000000-d309cc31171fd262fefe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 10V, Negative-QTOF	splash10-0002-0900000000-db0c1e584ddfe751970e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 20V, Negative-QTOF	splash10-0f6t-0900000000-ce20476435b9c13fe484	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 40V, Negative-QTOF	splash10-0abc-9700000000-252575cdae89708d505a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 10V, Negative-QTOF	splash10-0002-0900000000-894d391d8374fa52e9a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 20V, Negative-QTOF	splash10-0a4i-1900000000-be85634741f23bab0b61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 40V, Negative-QTOF	splash10-0059-9200000000-fe7abad923fa8624e84d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 10V, Positive-QTOF	splash10-0032-1900000000-f2ca447f4c25010b3a9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 20V, Positive-QTOF	splash10-00or-9000000000-03c17603534dbee984d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid 40V, Positive-QTOF	splash10-016r-9200000000-011f7880e95d942d8634	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012363

KNApSAcK ID

Not Available

Chemspider ID

9129733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10954516

PDB ID

Not Available

ChEBI ID

173995

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840511

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid (HMDB0034099)

MOL for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D MOL for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D SDF for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D-SDF for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

PDB for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D PDB for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

SMILES for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

INCHI for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

Structure for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

3D Structure for HMDB0034099 ((2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra