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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:22 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041614

Secondary Accession Numbers

HMDB41614

Metabolite Identification

Common Name

Dipropyl hexanedioate

Description

Dipropyl hexanedioate 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 Dipropyl hexanedioate.

Structure

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

HMDB0041614
     RDKit          3D
Dipropyl hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.6184    0.6347    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -0.8031    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -1.0596    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.2169    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1057    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8247   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.8149    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0702   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.7619   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -0.1912   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.6204   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.8722   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.0579   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    0.8325   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -0.1386   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.0608    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.2682   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.8169   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161    0.7987    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.9467   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.4475    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.9346    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -2.1459    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.4194    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.4620   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.8231    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.5807   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.5362   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2888    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.9539    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.7435   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.5404   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.4470    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7364   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3875   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -0.5672    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -2.0808    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.1284    0.9777 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  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv1652307201900092D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    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  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041614

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)CCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
NKOUWLLFHNBUDW-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.71924836441544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dipropyl hexanedioate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5411031740000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731679843036044

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
60.822400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dipropyl hexanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041614
     RDKit          3D
Dipropyl hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.6184    0.6347    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -0.8031    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -1.0596    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.2169    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1057    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8247   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.8149    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0702   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.7619   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -0.1912   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.6204   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.8722   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.0579   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    0.8325   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -0.1386   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.0608    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.2682   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.8169   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161    0.7987    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.9467   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.4475    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.9346    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -2.1459    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.4194    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.4620   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.8231    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.5807   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.5362   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2888    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.9539    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.7435   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.5404   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.4470    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7364   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3875   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -0.5672    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -2.0808    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.1284    0.9777 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  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    7   13   15                                                  
CONECT   12    8   14   16                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15    9   11                                                       
CONECT   16   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0041614
HETATM    1  C1  UNL     1      -6.618   0.635   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.108  -0.803   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.122  -1.060   1.133  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.018  -0.217   1.091  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.110  -0.106   0.077  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.251  -0.825  -0.945  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.942   0.815   0.083  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.711  -0.070  -0.126  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.555   0.762  -0.133  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.717  -0.191  -0.314  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.955   0.620  -0.319  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.926   1.872  -0.223  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.222   0.058  -0.425  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.400   0.833  -0.427  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.559  -0.139  -0.543  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.484  -1.061   0.664  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.699   1.268  -0.013  1.00  0.00           H  
HETATM   18  H2  UNL     1      -7.245   0.817  -0.767  1.00  0.00           H  
HETATM   19  H3  UNL     1      -7.116   0.799   1.073  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.698  -0.947  -0.981  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.974  -1.448   0.206  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.636  -0.935   2.082  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.846  -2.146   1.059  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.857   1.419   0.990  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.994   1.462  -0.821  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.707  -0.823   0.683  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.748  -0.581  -1.116  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.544   1.536  -0.906  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.586   1.289   0.854  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.734  -0.954   0.520  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.561  -0.743  -1.247  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.444   1.540  -1.278  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.509   1.447   0.503  1.00  0.00           H  
HETATM   34  H18 UNL     1       6.347  -0.736  -1.473  1.00  0.00           H  
HETATM   35  H19 UNL     1       7.533   0.388  -0.608  1.00  0.00           H  
HETATM   36  H20 UNL     1       7.065  -0.567   1.476  1.00  0.00           H  
HETATM   37  H21 UNL     1       6.847  -2.081   0.454  1.00  0.00           H  
HETATM   38  H22 UNL     1       5.415  -1.128   0.978  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   36   37   38
END

HMDB0041614
     RDKit          3D
Dipropyl hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.6184    0.6347    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -0.8031    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -1.0596    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.2169    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1057    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.8247   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.8149    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0702   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.7619   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -0.1912   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.6204   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.8722   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.0579   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    0.8325   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -0.1386   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.0608    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.2682   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.8169   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161    0.7987    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.9467   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.4475    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.9346    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -2.1459    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.4194    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.4620   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.8231    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.5807   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.5362   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2888    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.9539    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.7435   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.5404   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.4470    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7364   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.3875   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -0.5672    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -2.0808    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.1284    0.9777 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  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dipropyl hexanedioic acid	Generator
Dipropyl adipate	HMDB
Dipropyl ester	HMDB
Hexanedioic acid, 9ci	HMDB

Chemical Formula

C₁₂H₂₂O₄

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.151809188

IUPAC Name

1,6-dipropyl hexanedioate

Traditional Name

1,6-dipropyl hexanedioate

CAS Registry Number

106-19-4

SMILES

CCCOC(=O)CCCCC(=O)OCCC

InChI Identifier

InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3

InChI Key

NKOUWLLFHNBUDW-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041614)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041614)

Source

Endogenous

Endogenous (HMDB: HMDB0041614)

Animal

Animal (HMDB: HMDB0041614)

Exogenous

Food

Food (HMDB: HMDB0041614)

Exogenous (HMDB: HMDB0041614)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041614)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041614)

Lipid metabolism pathway (HMDB: HMDB0041614)

Cellular process

Cell signaling (HMDB: HMDB0041614)

Biochemical process

Lipid transport (HMDB: HMDB0041614)

Role

Biological role

Energy source (HMDB: HMDB0041614)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041614)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-20 °C	Not Available
Boiling Point	273.00 to 274.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	2.988 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.54	ChemAxon
logS	-2.8	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	11	ChemAxon
Refractivity	60.82 m³·mol⁻¹	ChemAxon
Polarizability	26.72 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]+	156.024	31661259
DarkChem	[M-H]-	154.505	31661259
DeepCCS	[M+H]+	150.772	30932474
DeepCCS	[M-H]-	147.686	30932474
DeepCCS	[M-2H]-	184.219	30932474
DeepCCS	[M+Na]+	159.758	30932474
AllCCS	[M+H]+	157.8	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	160.8	32859911
AllCCS	[M+Na]+	161.7	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	159.5	32859911
AllCCS	[M+HCOO]-	160.9	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.	7.42 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4842 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2394.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	444.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	236.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	643.1 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	674.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1353.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.8 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	1402.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	360.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	432.8 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	48.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dipropyl hexanedioate	CCCOC(=O)CCCCC(=O)OCCC	2153.3	Standard polar	33892256
Dipropyl hexanedioate	CCCOC(=O)CCCCC(=O)OCCC	1474.1	Standard non polar	33892256
Dipropyl hexanedioate	CCCOC(=O)CCCCC(=O)OCCC	1609.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-00dl-6910000000-e63725c42348febc53b3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-0096-8900000000-97b584b8a334c89cd55d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate CI-B (Non-derivatized)	splash10-00di-0910000000-6febc88482b2e0c708e3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-024l-5900000000-fc76702babe73dc56312	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-00dl-6910000000-e63725c42348febc53b3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-0096-8900000000-97b584b8a334c89cd55d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate CI-B (Non-derivatized)	splash10-00di-0910000000-6febc88482b2e0c708e3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dipropyl hexanedioate EI-B (Non-derivatized)	splash10-024l-5900000000-fc76702babe73dc56312	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dipropyl hexanedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9800000000-5a67927bbaefe1eb0634	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dipropyl hexanedioate 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 - Dipropyl hexanedioate 10V, Positive-QTOF	splash10-001i-4490000000-cdee511cf4b317c990d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 20V, Positive-QTOF	splash10-0006-9310000000-ceb4c618c68b7830e1ef	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 40V, Positive-QTOF	splash10-0006-9000000000-657e1dccec52ce29aaf5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 10V, Negative-QTOF	splash10-00or-3890000000-4dca724a7f565955c8f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 20V, Negative-QTOF	splash10-05rc-3910000000-5239e17cd0e76886a406	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 40V, Negative-QTOF	splash10-052g-9700000000-d53e147a512e1356f6c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 10V, Positive-QTOF	splash10-001i-2950000000-ffeca18f49ca7188db46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 20V, Positive-QTOF	splash10-0002-4900000000-e7768938d7287bb48343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 40V, Positive-QTOF	splash10-052f-9000000000-e026215df6d4f15912c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 10V, Negative-QTOF	splash10-004i-0090000000-6bb6ad284b8e71061cd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 20V, Negative-QTOF	splash10-016r-1900000000-bc0d8089b8dd330a5e3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl hexanedioate 40V, Negative-QTOF	splash10-0fc1-6900000000-192f3c52bf05d65fe64c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021774

KNApSAcK ID

Not Available

Chemspider ID

7502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7790

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1363611

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 Dipropyl hexanedioate (HMDB0041614)

MOL for HMDB0041614 (Dipropyl hexanedioate)

3D MOL for HMDB0041614 (Dipropyl hexanedioate)

3D SDF for HMDB0041614 (Dipropyl hexanedioate)

3D-SDF for HMDB0041614 (Dipropyl hexanedioate)

PDB for HMDB0041614 (Dipropyl hexanedioate)

3D PDB for HMDB0041614 (Dipropyl hexanedioate)

SMILES for HMDB0041614 (Dipropyl hexanedioate)

INCHI for HMDB0041614 (Dipropyl hexanedioate)

Structure for HMDB0041614 (Dipropyl hexanedioate)

3D Structure for HMDB0041614 (Dipropyl hexanedioate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra