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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:28:46 UTC

Update Date

2021-09-26 23:03:01 UTC

HMDB ID

HMDB0251172

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dibutyl adipate

Description

DIBUTYL ADIPATE belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. DIBUTYL ADIPATE 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 adipate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibutyl adipate 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

HMDB0251172
     RDKit          3D
Dibutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.3792   -0.1257    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.2378   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    0.5721   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3277   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.3186   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7373   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.8386   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.5989    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    0.7990   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.1042    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    0.2027    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.5567    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.4631    2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.1338    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.2325    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.6302    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.4583    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.8344   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.7042    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.0780    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.1785    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315   -0.1203   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488   -1.3369   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.6984   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5238   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.1551   -3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.6377   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.3806   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.7375    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.9751   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    1.4822    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.1208    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1475    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.4450   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.8659    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.1286    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.3009    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -0.3335    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.6882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.6048    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -1.1503    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.1689   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    0.0410   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.6612   -0.2644 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 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
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 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


  Mrv1572004191602352D          

 18 17  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251172

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XTJFFFGAUHQWII-UHFFFAOYSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.358

> <EXACT_MASS>
258.183109317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94027727986675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dibutyl hexanedioate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.4302405039999995

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731699724361895

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
70.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl adipate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251172
     RDKit          3D
Dibutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.3792   -0.1257    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.2378   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    0.5721   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3277   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.3186   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7373   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.8386   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.5989    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    0.7990   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.1042    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    0.2027    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.5567    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.4631    2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.1338    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.2325    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.6302    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.4583    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.8344   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.7042    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.0780    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.1785    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315   -0.1203   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488   -1.3369   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.6984   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5238   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.1551   -3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.6377   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.3806   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.7375    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.9751   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    1.4822    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.1208    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1475    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.4450   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.8659    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.1286    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.3009    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -0.3335    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.6882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.6048    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -1.1503    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.1689   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    0.0410   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.6612   -0.2644 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 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
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 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                                 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       8.113  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.118  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.784  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.450  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.781  -3.025   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.447  -5.335   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.783  -4.565   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   11                                                       
CONECT    6    4   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    9   15   17                                                  
CONECT   14   10   16   18                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   11   13                                                       
CONECT   18   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0251172
HETATM    1  C1  UNL     1      -5.379  -0.126   0.477  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.018  -0.238  -0.859  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.506   0.572  -1.959  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.182   0.328  -2.522  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.110   0.319  -1.669  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.679  -0.737  -0.903  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.280  -1.839  -0.980  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.496  -0.599   0.030  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.990   0.799  -0.086  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.185   1.104   0.776  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.350   0.203   0.429  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.483   0.557   1.320  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.383   1.463   2.177  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.694  -0.134   1.206  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.745   0.233   2.070  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.944  -0.630   1.779  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.404  -0.458   0.353  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.333  -0.834  -0.639  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.626   0.704   0.529  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.006  -1.078   0.886  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.183   0.179   1.227  1.00  0.00           H  
HETATM   22  H4  UNL     1      -7.132  -0.120  -0.722  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.949  -1.337  -1.152  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.640   1.698  -1.694  1.00  0.00           H  
HETATM   25  H7  UNL     1      -6.295   0.524  -2.813  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.924   1.155  -3.296  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.163  -0.638  -3.152  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.754  -1.381  -0.162  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.849  -0.738   1.086  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.719   0.975  -1.150  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.835   1.482   0.163  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.033   1.121   1.850  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.524   2.147   0.505  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.635   0.445  -0.631  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.097  -0.866   0.518  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.439   0.129   3.118  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.972   1.301   1.858  1.00  0.00           H  
HETATM   38  H20 UNL     1       6.743  -0.334   2.468  1.00  0.00           H  
HETATM   39  H21 UNL     1       5.708  -1.688   1.952  1.00  0.00           H  
HETATM   40  H22 UNL     1       6.700   0.605   0.185  1.00  0.00           H  
HETATM   41  H23 UNL     1       7.272  -1.150   0.196  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.775  -1.169  -1.607  1.00  0.00           H  
HETATM   43  H25 UNL     1       4.692   0.041  -0.899  1.00  0.00           H  
HETATM   44  H26 UNL     1       4.674  -1.661  -0.264  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   42   43   44
END

HMDB0251172
     RDKit          3D
Dibutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.3792   -0.1257    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.2378   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    0.5721   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3277   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.3186   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7373   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.8386   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.5989    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    0.7990   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.1042    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    0.2027    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.5567    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.4631    2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.1338    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.2325    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.6302    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.4583    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.8344   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.7042    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.0780    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.1785    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315   -0.1203   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488   -1.3369   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.6984   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5238   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    1.1551   -3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.6377   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.3806   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.7375    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.9751   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    1.4822    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.1208    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1475    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.4450   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.8659    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.1286    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.3009    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -0.3335    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.6882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.6048    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -1.1503    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.1689   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    0.0410   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.6612   -0.2644 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 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
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 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
Di-N-butyl adipate	Kegg
Di-N-butyl adipic acid	Generator
DIBUTYL adipic acid	Generator
Dibutyl hexanedioic acid	Generator
Dibutyl adipate	MeSH
1,6-Dibutyl hexanedioic acid	Generator

Chemical Formula

C₁₄H₂₆O₄

Average Molecular Weight

258.358

Monoisotopic Molecular Weight

258.183109317

IUPAC Name

1,6-dibutyl hexanedioate

Traditional Name

dibutyl adipate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CCCCC(=O)OCCCC

InChI Identifier

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

InChI Key

XTJFFFGAUHQWII-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

fatty acid ester (CHEBI:34686 )

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	4.01	ALOGPS
logP	3.43	ChemAxon
logS	-3.5	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	70.02 m³·mol⁻¹	ChemAxon
Polarizability	30.94 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]+	162.38	30932474
DeepCCS	[M-H]-	160.022	30932474
DeepCCS	[M-2H]-	194.333	30932474
DeepCCS	[M+Na]+	170.086	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	167.1	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl adipate	CCCCOC(=O)CCCCC(=O)OCCCC	2364.8	Standard polar	33892256
Dibutyl adipate	CCCCOC(=O)CCCCC(=O)OCCCC	1616.4	Standard non polar	33892256
Dibutyl adipate	CCCCOC(=O)CCCCC(=O)OCCCC	1813.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl adipate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9600000000-bb3d82c8edd8e8a589e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl adipate 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 adipate 10V, Positive-QTOF	splash10-0a4i-4490000000-afca74a1fefd739d3c46	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Positive-QTOF	splash10-0a4i-9310000000-e50062f31f53e7d822f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Positive-QTOF	splash10-0a4i-9000000000-916a371edb99abbe4144	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Negative-QTOF	splash10-0a4i-3590000000-a76bfa1769d064cb883a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Negative-QTOF	splash10-0zpi-4940000000-290a57ee5ca53aab7d3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Negative-QTOF	splash10-0c00-9800000000-7ede0c929d826af05e42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Positive-QTOF	splash10-0a4i-2790000000-49c033100837dc64e85a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Positive-QTOF	splash10-054k-7920000000-10557b8cd9cdea1115b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Positive-QTOF	splash10-0a4i-9000000000-38ecb719a9fe50eb3386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Negative-QTOF	splash10-0a4i-0190000000-c805dd44d3017cc779d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Negative-QTOF	splash10-0a4i-4790000000-57b65a514c0bbbdf3a90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Negative-QTOF	splash10-004i-3900000000-c73aa0c8850ee1cfbe87	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14253

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7784

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 adipate (HMDB0251172)

MOL for HMDB0251172 (Dibutyl adipate)

3D MOL for HMDB0251172 (Dibutyl adipate)

3D SDF for HMDB0251172 (Dibutyl adipate)

3D-SDF for HMDB0251172 (Dibutyl adipate)

PDB for HMDB0251172 (Dibutyl adipate)

3D PDB for HMDB0251172 (Dibutyl adipate)

SMILES for HMDB0251172 (Dibutyl adipate)

INCHI for HMDB0251172 (Dibutyl adipate)

Structure for HMDB0251172 (Dibutyl adipate)

3D Structure for HMDB0251172 (Dibutyl adipate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra