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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 01:58:18 UTC

Update Date

2022-09-22 18:34:27 UTC

HMDB ID

HMDB0040429

Secondary Accession Numbers

HMDB40429

Metabolite Identification

Common Name

Diethyl decanedioate

Description

Diethyl decanedioate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethyl decanedioate.

Structure

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

HMDB0040429
     RDKit          3D
Diethyl decanedioate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.1634   -2.3346    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.0523    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -0.7008   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.3563    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.0783    1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.7775    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.9997   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.3780   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.6013   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1188    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.4594    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.8182    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6897    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.1150    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.0740   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -1.5437    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.9307   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.7400   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -3.0996    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -1.3991    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.7036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -2.4223    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.6218   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    2.2212    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    2.2856    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    1.6391   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.1180   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.2559   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.6614   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.6599   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.0163    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.4422    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    2.5670    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    1.1948    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.0745    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.2069   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.0184    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1722    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -2.2095    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -2.7778   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -0.4669   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.1432   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -0.9922   -1.9494 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  2  0
  4  6  1  0
  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv0541 05061311502D          

 18 17  0  0  0  0            999 V2000
    5.5836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040429

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
ONKUXPIBXRRIDU-UHFFFAOYSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.3538

> <EXACT_MASS>
258.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01551604678294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-diethyl decanedioate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.2743330440000005

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.73109334135376

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
70.17839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl sebacate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040429
     RDKit          3D
Diethyl decanedioate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.1634   -2.3346    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.0523    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -0.7008   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.3563    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.0783    1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.7775    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.9997   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.3780   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.6013   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1188    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.4594    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.8182    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6897    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.1150    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.0740   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -1.5437    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.9307   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.7400   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -3.0996    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -1.3991    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.7036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -2.4223    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.6218   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    2.2212    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    2.2856    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    1.6391   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.1180   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.2559   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.6614   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.6599   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.0163    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.4422    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    2.5670    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    1.1948    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.0745    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.2069   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.0184    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1722    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -2.2095    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -2.7778   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -0.4669   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.1432   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -0.9922   -1.9494 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  2  0
  4  6  1  0
  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.423  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.424  -4.358   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.090  -6.668   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   17                                                       
CONECT    4    2   18                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   17                                                  
CONECT   14   12   16   18                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17    3   13                                                       
CONECT   18    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0040429
HETATM    1  C1  UNL     1       5.163  -2.335   0.238  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.682  -2.052   0.081  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.423  -0.701  -0.184  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.753   0.356   0.629  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.343   0.078   1.711  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.470   1.778   0.328  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.783   2.000  -0.958  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.504   1.378  -1.273  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.283   1.601  -0.484  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.293   1.119   0.929  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.045   1.459   1.587  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.180   0.818   0.893  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.117  -0.690   0.821  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.359  -1.115   0.086  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.355  -1.074  -1.173  1.00  0.00           O  
HETATM   16  O4  UNL     1      -4.492  -1.544   0.720  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.634  -1.931  -0.060  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.037  -0.740  -0.867  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.307  -3.100   1.028  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.722  -1.399   0.482  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.598  -2.704  -0.714  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.108  -2.422   0.953  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.338  -2.622  -0.823  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.544   2.221   0.144  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.087   2.286   1.217  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.521   1.639  -1.765  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.752   3.118  -1.213  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.656   0.256  -1.360  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.257   1.661  -2.362  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.103   2.660  -0.551  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.574   1.023  -0.982  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.309  -0.016   0.967  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.122   1.442   1.554  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.161   2.567   1.473  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.975   1.195   2.663  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.125   1.075   1.492  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.288   1.207  -0.131  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.275  -1.018   0.189  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.108  -1.172   1.817  1.00  0.00           H  
HETATM   40  H22 UNL     1      -6.410  -2.210   0.692  1.00  0.00           H  
HETATM   41  H23 UNL     1      -5.378  -2.778  -0.697  1.00  0.00           H  
HETATM   42  H24 UNL     1      -7.099  -0.467  -0.613  1.00  0.00           H  
HETATM   43  H25 UNL     1      -5.369   0.143  -0.702  1.00  0.00           H  
HETATM   44  H26 UNL     1      -5.935  -0.992  -1.949  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   42   43   44
END

HMDB0040429
     RDKit          3D
Diethyl decanedioate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.1634   -2.3346    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.0523    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -0.7008   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.3563    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.0783    1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.7775    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.9997   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.3780   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.6013   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1188    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.4594    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.8182    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6897    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.1150    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.0740   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -1.5437    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -1.9307   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.7400   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -3.0996    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -1.3991    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.7036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -2.4223    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.6218   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    2.2212    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    2.2856    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    1.6391   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    3.1180   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.2559   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.6614   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.6599   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.0163    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.4422    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    2.5670    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    1.1948    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.0745    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.2069   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.0184    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1722    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -2.2095    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -2.7778   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -0.4669   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.1432   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -0.9922   -1.9494 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  2  0
  4  6  1  0
  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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diethyl decanedioic acid	Generator
Bisoflex des	HMDB
Decanedioic acid, 1,10-diethyl ester	HMDB
Decanedioic acid, diethyl ester	HMDB
Decanedioic acid,diethyl ester	HMDB
Diethyl 1,10-decanedioate	HMDB
Diethyl 1,8-octanedicarboxylate	HMDB
Diethyl sebacate	HMDB
Diethyl sebecate	HMDB
Ethyl sebacate	HMDB, MeSH
FEMA 2376	HMDB
Sebacic acid diethyl ester	HMDB, MeSH
Sebacic acid, diethyl ester	HMDB
1,10-Diethyl decanedioic acid	Generator
Diethyl decanedioate	MeSH

Chemical Formula

C₁₄H₂₆O₄

Average Molecular Weight

258.3538

Monoisotopic Molecular Weight

258.18310932

IUPAC Name

1,10-diethyl decanedioate

Traditional Name

diethyl sebacate

CAS Registry Number

110-40-7

SMILES

CCOC(=O)CCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3

InChI Key

ONKUXPIBXRRIDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
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

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	5 °C	Not Available
Boiling Point	302.00 to 305.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.08 mg/mL at 20 °C	Not Available
LogP	3.920 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	70.18 m³·mol⁻¹	ChemAxon
Polarizability	31.02 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]+	165.931	31661259
DarkChem	[M-H]-	163.962	31661259
DeepCCS	[M+H]+	164.323	30932474
DeepCCS	[M-H]-	161.834	30932474
DeepCCS	[M-2H]-	197.401	30932474
DeepCCS	[M+Na]+	173.18	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	169.9	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. Predicted by Afia on May 17, 2022.	9.02 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5165 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2683.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	546.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	283.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	763.4 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	778.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1652.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	505.4 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	1620.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	549.8 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	27.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl decanedioate	CCOC(=O)CCCCCCCCC(=O)OCC	2331.7	Standard polar	33892256
Diethyl decanedioate	CCOC(=O)CCCCCCCCC(=O)OCC	1739.0	Standard non polar	33892256
Diethyl decanedioate	CCOC(=O)CCCCCCCCC(=O)OCC	1807.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diethyl decanedioate EI-B (Non-derivatized)	splash10-0g0b-9400000000-461f319ea5dff51a00d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethyl decanedioate EI-B (Non-derivatized)	splash10-0g0b-9400000000-461f319ea5dff51a00d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl decanedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-6910000000-a33d02e073e2de81856a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl decanedioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl decanedioate 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 - Diethyl decanedioate 10V, Positive-QTOF	splash10-0a4i-0190000000-5d9bc606e996594097ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Positive-QTOF	splash10-06r2-4960000000-62c379c5fd037cfcce4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Positive-QTOF	splash10-000t-9300000000-9558e887426aea63515e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Negative-QTOF	splash10-0bt9-1090000000-3d656b7bcd9e468170a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Negative-QTOF	splash10-0bta-5490000000-22c789e113c5309117de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Negative-QTOF	splash10-000b-9410000000-778ba28ba0d0bf2d7090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Negative-QTOF	splash10-0a4i-0190000000-d62a36ece073115f087b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Negative-QTOF	splash10-03di-1590000000-f52bca26d3f14d91326c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Negative-QTOF	splash10-01q9-4910000000-9f6914d951b89d22eb67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Positive-QTOF	splash10-0a4i-0490000000-9bad1ea218a1d8cee874	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Positive-QTOF	splash10-059i-9630000000-20b50f6e95d1cb68c10b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Positive-QTOF	splash10-0a4u-9000000000-77010d32b8b741f936a4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB020162

KNApSAcK ID

Not Available

Chemspider ID

7758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029491

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 Diethyl decanedioate (HMDB0040429)

MOL for HMDB0040429 (Diethyl decanedioate)

3D MOL for HMDB0040429 (Diethyl decanedioate)

3D SDF for HMDB0040429 (Diethyl decanedioate)

3D-SDF for HMDB0040429 (Diethyl decanedioate)

PDB for HMDB0040429 (Diethyl decanedioate)

3D PDB for HMDB0040429 (Diethyl decanedioate)

SMILES for HMDB0040429 (Diethyl decanedioate)

INCHI for HMDB0040429 (Diethyl decanedioate)

Structure for HMDB0040429 (Diethyl decanedioate)

3D Structure for HMDB0040429 (Diethyl decanedioate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra