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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:28:50 UTC

Update Date

2021-09-26 23:03:01 UTC

HMDB ID

HMDB0251173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dibutyl succinate

Description

Dibutylsuccinate, also known as DNBS, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Dibutylsuccinate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibutyl succinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibutyl succinate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251173
     RDKit          3D
Dibutyl succinate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.7563   -0.2902   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    0.3789    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.1871   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.4526    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0071    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.3132    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.1206    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.7893    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.5735   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.0232   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.6030   -1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.8146    0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.1963    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.5389   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    0.9726   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.4623    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -1.0308   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -0.8719   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    0.4649   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.1731    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    1.4843    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.0568   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -1.2918   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.3901    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.5505    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.2700    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.4877   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.2572    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.1899   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.2976    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.8801    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.8001   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.9166   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    1.3947   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.3069   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    2.3259    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.8375    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    0.6975    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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
  4 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
 13 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


  Mrv1572004191602542D          

 16 15  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  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>
HMDB0251173

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CCC(=O)OCCCC

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

> <INCHI_KEY>
YUXIBTJKHLUKBD-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.663692968211166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibutyl butanedioate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.5411031740000003

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.737464829775626

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
60.822400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibutyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251173
     RDKit          3D
Dibutyl succinate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.7563   -0.2902   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    0.3789    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.1871   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.4526    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0071    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.3132    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.1206    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.7893    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.5735   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.0232   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.6030   -1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.8146    0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.1963    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.5389   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    0.9726   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.4623    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -1.0308   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -0.8719   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    0.4649   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.1731    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    1.4843    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.0568   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -1.2918   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.3901    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.5505    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.2700    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.4877   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.2572    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.1899   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.2976    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.8801    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.8001   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.9166   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    1.3947   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.3069   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    2.3259    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.8375    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    0.6975    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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
  4 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
 13 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                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.140  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.471  -1.691   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.137  -4.001   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    5   15                                                       
CONECT   10    6   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    HMDB0251173
HETATM    1  C1  UNL     1      -6.756  -0.290  -0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.705   0.379   0.189  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.348  -0.187  -0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.284   0.453   0.665  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.993   0.007   0.425  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.607  -1.313   0.598  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.504  -2.121   0.994  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.213  -1.789   0.338  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.577  -0.573  -0.111  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.956  -1.023  -0.372  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.260  -1.603  -1.442  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.953  -0.815   0.564  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.291  -1.196   0.425  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.932  -0.539  -0.754  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.907   0.973  -0.638  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.631   1.462   0.573  1.00  0.00           C  
HETATM   17  H1  UNL     1      -7.289  -1.031  -0.020  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.256  -0.872  -1.461  1.00  0.00           H  
HETATM   19  H3  UNL     1      -7.454   0.465  -1.080  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.891   0.173   1.262  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.715   1.484   0.077  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.135   0.057  -1.238  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.372  -1.292  -0.121  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.596   0.390   1.727  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.310   1.550   0.424  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.208  -2.270   1.217  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.287  -2.488  -0.519  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.517   0.257   0.615  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.143  -0.190  -1.056  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.419  -2.298   0.313  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.823  -0.880   1.351  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.424  -0.800  -1.702  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.977  -0.917  -0.864  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.366   1.395  -1.555  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.855   1.307  -0.608  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.266   2.326   0.288  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.899   1.838   1.316  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.311   0.698   0.999  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   36   37   38
END

HMDB0251173
     RDKit          3D
Dibutyl succinate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.7563   -0.2902   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    0.3789    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.1871   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.4526    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0071    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.3132    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.1206    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.7893    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.5735   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.0232   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.6030   -1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.8146    0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.1963    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.5389   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    0.9726   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.4623    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -1.0308   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -0.8719   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    0.4649   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.1731    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    1.4843    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.0568   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -1.2918   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.3901    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.5505    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.2700    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.4877   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.2572    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.1899   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.2976    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.8801    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.8001   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.9166   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    1.3947   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.3069   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    2.3259    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.8375    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    0.6975    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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
  4 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
 13 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
Dibutylsuccinic acid	Generator
DNBS	MeSH
2,4-Dinitrofluorobenzene sulfonic acid	MeSH
DIBUTYL succinic acid	Generator

Chemical Formula

C₁₂H₂₂O₄

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.151809188

IUPAC Name

1,4-dibutyl butanedioate

Traditional Name

1,4-dibutyl butanedioate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CCC(=O)OCCCC

InChI Identifier

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

InChI Key

YUXIBTJKHLUKBD-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

dicarboxylic acid (CHEBI:82263 )
Insect repellents (C19143 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.08	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	26.66 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
DeepCCS	[M+H]+	153.439	30932474
DeepCCS	[M-H]-	151.081	30932474
DeepCCS	[M-2H]-	186.119	30932474
DeepCCS	[M+Na]+	161.613	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl succinate	CCCCOC(=O)CCC(=O)OCCCC	2186.7	Standard polar	33892256
Dibutyl succinate	CCCCOC(=O)CCC(=O)OCCCC	1423.1	Standard non polar	33892256
Dibutyl succinate	CCCCOC(=O)CCC(=O)OCCCC	1619.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dibutyl succinate EI-B (Non-derivatized)	splash10-0pb9-5900000000-72e4cdb6cfc871b9b49a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl succinate EI-B (Non-derivatized)	splash10-0udi-3900000000-d36f8861e8991054528c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl succinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9600000000-98fefadd9532bb7fa5ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl succinate 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 - Dibutyl succinate 10V, Positive-QTOF	splash10-053r-4490000000-a7ecf1465942e1ed3187	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 20V, Positive-QTOF	splash10-0a4i-9310000000-1fe5c8bb4117ed6682d4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 40V, Positive-QTOF	splash10-0a4i-9000000000-233698d3d86a76f9792f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 10V, Negative-QTOF	splash10-056r-4790000000-8c6f3f98a5500e6914b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 20V, Negative-QTOF	splash10-05fr-8920000000-eef4a4af3d669b300db6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 40V, Negative-QTOF	splash10-0ab9-9400000000-2e2de2cf4d5baf65fd36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 10V, Positive-QTOF	splash10-053r-5790000000-5846f50765d9f82e53c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 20V, Positive-QTOF	splash10-0a4i-9710000000-a4e7ac1e05b8abfa6c38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 40V, Positive-QTOF	splash10-0a4i-9000000000-3fc8305b8dc964ea4053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 10V, Negative-QTOF	splash10-01t9-5980000000-671bacbba4f11feca9a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 20V, Negative-QTOF	splash10-0a4i-6910000000-4317132ae44ab1ea2fdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl succinate 40V, Negative-QTOF	splash10-05fr-9200000000-05130b54d34a2cf32377	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13332

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19143

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8830

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dibutyl succinate (HMDB0251173)

MOL for HMDB0251173 (Dibutyl succinate)

3D MOL for HMDB0251173 (Dibutyl succinate)

3D SDF for HMDB0251173 (Dibutyl succinate)

3D-SDF for HMDB0251173 (Dibutyl succinate)

PDB for HMDB0251173 (Dibutyl succinate)

3D PDB for HMDB0251173 (Dibutyl succinate)

SMILES for HMDB0251173 (Dibutyl succinate)

INCHI for HMDB0251173 (Dibutyl succinate)

Structure for HMDB0251173 (Dibutyl succinate)

3D Structure for HMDB0251173 (Dibutyl succinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra