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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:53:09 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041220

Secondary Accession Numbers

HMDB41220

Metabolite Identification

Common Name

Dibutyl decanedioate

Description

Dibutyl decanedioate, also known as DBS, 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 Dibutyl decanedioate.

Structure

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

HMDB0041220
     RDKit          3D
Dibutyl decanedioate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.4374    1.8330    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    2.1893   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.1853   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -0.1960   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -0.0999   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -1.1748   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -2.2977   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -0.9832   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.9309    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.7305    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.6693    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.4233    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.3570    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.6434    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -0.4375   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.3069   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.3310   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.0350    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.6642    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.6906    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    1.4361    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    1.4265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3286    1.1801    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159    1.3314    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7549    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    3.1957   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.1988   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780    1.1816   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    1.5020   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038   -0.8461   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -0.5954   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.8215   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -0.0570   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.9344    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.1200    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -1.6250   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.2203   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.6034    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.1633    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.3657    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.6544    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.1369    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3663    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -2.3004    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.2884   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.2793   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.8196   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.7345    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    0.2554    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.1305   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.3568   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    2.4922    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.9799    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    2.3216   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    0.5458   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    1.3684   -0.3697 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
M  END


  Mrv1652305271900092D          

 22 21  0  0  0  0            999 V2000
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    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  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  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041220

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
PYGXAGIECVVIOZ-UHFFFAOYSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41350432293214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-dibutyl decanedioate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.208515163999998

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731697560727812

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
88.42839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl sebacate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041220
     RDKit          3D
Dibutyl decanedioate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.4374    1.8330    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    2.1893   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.1853   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -0.1960   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -0.0999   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -1.1748   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -2.2977   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -0.9832   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.9309    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.7305    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.6693    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.4233    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.3570    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.6434    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -0.4375   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.3069   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.3310   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.0350    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.6642    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.6906    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    1.4361    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    1.4265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3286    1.1801    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159    1.3314    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7549    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    3.1957   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.1988   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780    1.1816   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    1.5020   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038   -0.8461   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -0.5954   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.8215   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -0.0570   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.9344    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.1200    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -1.6250   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.2203   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.6034    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.1633    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.3657    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.6544    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.1369    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3663    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -2.3004    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.2884   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.2793   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.8196   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.7345    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    0.2554    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.1305   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.3568   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    2.4922    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.9799    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    2.3216   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    0.5458   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    1.3684   -0.3697 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      12.733  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.073  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.739  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.401  -5.692   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.067  -8.002   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.738  -7.232   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   15                                                       
CONECT    6    4   16                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   17                                                       
CONECT   14   12   18                                                       
CONECT   15    5   21                                                       
CONECT   16    6   22                                                       
CONECT   17   13   19   21                                                  
CONECT   18   14   20   22                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   15   17                                                       
CONECT   22   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0041220
HETATM    1  C1  UNL     1      -7.437   1.833   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.793   2.189  -1.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.098   1.185  -2.145  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.605  -0.196  -1.770  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.203  -0.100  -1.581  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.431  -1.175  -1.230  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.970  -2.298  -1.065  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.964  -0.983  -1.052  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.606  -0.931   0.426  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.067  -0.730   0.462  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.629  -0.669   1.877  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.790  -0.423   2.128  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.850  -1.357   1.691  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.053  -1.643   0.264  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.323  -0.437  -0.604  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.532   0.307  -0.210  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.816   1.331  -0.879  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.369  -0.035   0.831  1.00  0.00           O  
HETATM   19  C15 UNL     1       5.532   0.664   1.221  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.534   0.691   0.079  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.792   1.436   0.487  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.745   1.426  -0.689  1.00  0.00           C  
HETATM   23  H1  UNL     1      -8.329   1.180   0.074  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.716   1.331   0.942  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.765   2.755   0.751  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.121   3.196  -1.364  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.698   2.199  -0.924  1.00  0.00           H  
HETATM   28  H6  UNL     1      -8.178   1.182  -2.425  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.541   1.502  -3.053  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.804  -0.846  -2.659  1.00  0.00           H  
HETATM   31  H9  UNL     1      -7.129  -0.595  -0.884  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.447  -1.822  -1.552  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.628  -0.057  -1.577  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.800  -1.934   0.852  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.122  -0.120   0.936  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.708  -1.625  -0.077  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.857   0.220  -0.041  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.951  -1.603   2.433  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.217   0.163   2.360  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.901  -0.366   3.279  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.057   0.654   1.833  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.836  -1.137   2.203  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.583  -2.366   2.178  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.020  -2.300   0.210  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.329  -2.288  -0.222  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.478   0.279  -0.588  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.381  -0.820  -1.661  1.00  0.00           H  
HETATM   48  H26 UNL     1       5.311   1.735   1.452  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.991   0.255   2.126  1.00  0.00           H  
HETATM   50  H28 UNL     1       6.119   1.131  -0.847  1.00  0.00           H  
HETATM   51  H29 UNL     1       6.835  -0.357  -0.205  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.507   2.492   0.671  1.00  0.00           H  
HETATM   53  H31 UNL     1       8.257   0.980   1.378  1.00  0.00           H  
HETATM   54  H32 UNL     1       8.546   2.322  -1.321  1.00  0.00           H  
HETATM   55  H33 UNL     1       8.526   0.546  -1.342  1.00  0.00           H  
HETATM   56  H34 UNL     1       9.801   1.368  -0.370  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   54   55   56
END

HMDB0041220
     RDKit          3D
Dibutyl decanedioate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.4374    1.8330    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    2.1893   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.1853   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -0.1960   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -0.0999   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -1.1748   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -2.2977   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -0.9832   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.9309    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.7305    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.6693    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.4233    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.3570    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.6434    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -0.4375   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.3069   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.3310   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.0350    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.6642    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.6906    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    1.4361    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    1.4265   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3286    1.1801    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159    1.3314    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7549    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    3.1957   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.1988   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780    1.1816   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    1.5020   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038   -0.8461   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -0.5954   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.8215   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -0.0570   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.9344    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.1200    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -1.6250   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.2203   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.6034    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.1633    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.3657    3.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.6544    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.1369    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3663    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -2.3004    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.2884   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.2793   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.8196   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.7345    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    0.2554    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.1305   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.3568   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    2.4922    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.9799    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    2.3216   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    0.5458   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    1.3684   -0.3697 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DBS	Kegg
Dibutyl decanedioic acid	Generator
Dibutyl sebacic acid	Generator, HMDB
Bis(N-butyl) sebacate	HMDB
Bis(N-butyl)sebacate	HMDB
Butyl sebacate	HMDB
Decanedioic acid, 1,10-dibutyl ester	HMDB
Decanedioic acid, dibutyl ester	HMDB
Di(N-butyl) sebacate	HMDB
Di-N-butyl sebacate	HMDB
Di-N-butyl-sebacate	HMDB
Di-N-butylsebacate	HMDB
Dibutyl 1,8-octanedicarboxylate	HMDB
Dibutyl sebacate (NF)	HMDB
Dibutyl sebacinate	HMDB
Dibutylester kyseliny sebakove	HMDB
FEMA 2373	HMDB
Kodaflex DBS	HMDB
Monoplex DBS	HMDB
N-Butyl sebacate	HMDB
Plasthall DBS	HMDB
Polycizer DBS	HMDB
Reomol DBS	HMDB
Sebacic acid dibutyl ester	HMDB
Sebacic acid, dibutyl ester	HMDB
Staflex DBS	HMDB
Uniflex DBS	HMDB
Dibutyl sebacate	MeSH
Dibutylsebacate	MeSH

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Weight

314.4602

Monoisotopic Molecular Weight

314.245709576

IUPAC Name

1,10-dibutyl decanedioate

Traditional Name

dibutyl sebacate

CAS Registry Number

109-43-3

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

InChI Key

PYGXAGIECVVIOZ-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

Cytoplasm (HMDB: HMDB0041220)
Cell membrane (HMDB: HMDB0041220)

Biofluid or Excreta

Urine (HMDB: HMDB0041220)

Cellular substructure

Extracellular (HMDB: HMDB0041220)
Membrane (HMDB: HMDB0041220)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041220)

Source

Endogenous

Endogenous (HMDB: HMDB0041220)

Animal

Animal (HMDB: HMDB0041220)

Exogenous

Food

Food (HMDB: HMDB0041220)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041220)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041220)

Cellular process

Cell signaling (HMDB: HMDB0041220)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041220)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041220)

Nutrient

Nutrient (HMDB: HMDB0041220)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0041220)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041220)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	12 °C	Not Available
Boiling Point	211.00 to 212.00 °C. @ 11.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.04 mg/mL at 20 °C	Not Available
LogP	5.975 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.74	ALOGPS
logP	5.21	ChemAxon
logS	-5.3	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	17	ChemAxon
Refractivity	88.43 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	179.423	31661259
DarkChem	[M-H]-	178.709	31661259
DeepCCS	[M+H]+	182.086	30932474
DeepCCS	[M-H]-	179.712	30932474
DeepCCS	[M-2H]-	213.325	30932474
DeepCCS	[M+Na]+	188.885	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl decanedioate	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	2720.8	Standard polar	33892256
Dibutyl decanedioate	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	2028.3	Standard non polar	33892256
Dibutyl decanedioate	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	2209.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dibutyl decanedioate EI-B (Non-derivatized)	splash10-052p-7910000000-ddef7e520d4682270616	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl decanedioate CI-B (Non-derivatized)	splash10-014l-0269000000-ea80f1079920fdbba712	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl decanedioate EI-B (Non-derivatized)	splash10-052p-7910000000-ddef7e520d4682270616	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl decanedioate CI-B (Non-derivatized)	splash10-014l-0269000000-ea80f1079920fdbba712	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl decanedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-9750000000-477103a747cc0a1a93cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl decanedioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9730000000-9cf5ac14e673701613db	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOF	splash10-000i-0930000000-a7ea0c9209b5ce68b0f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOF	splash10-066r-9000000000-b565e48548642f8a520e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOF	splash10-000i-3900000000-145ffebe938009b15cef	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOF	splash10-014i-4149000000-0870e45363ff44545748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOF	splash10-0a4i-9220000000-dc89dfce1cadee632f81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOF	splash10-0a4i-9000000000-a6f35a7219c6047e78ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Negative-QTOF	splash10-03dr-3169000000-ba6ba99fe86e72b131a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Negative-QTOF	splash10-0c09-5792000000-faf43c5c50ed3f9e04d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Negative-QTOF	splash10-0ab9-9630000000-82b5379885f65dbea1fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOF	splash10-014i-2459000000-f63b9e73240ee08b7743	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOF	splash10-056s-9781000000-24a905363d14be44015a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOF	splash10-0a4i-9000000000-3970773affbaeebbc00f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Negative-QTOF	splash10-03di-0019000000-6ff89dbb05113fef5787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Negative-QTOF	splash10-03dr-0395000000-ce2f6d0e0c348c460428	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Negative-QTOF	splash10-0udj-1960000000-cbdf4381b889639adfce	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB021119

KNApSAcK ID

Not Available

Chemspider ID

13837584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dibutyl sebacate

METLIN ID

Not Available

PubChem Compound

7986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1028411

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 Dibutyl decanedioate (HMDB0041220)

MOL for HMDB0041220 (Dibutyl decanedioate)

3D MOL for HMDB0041220 (Dibutyl decanedioate)

3D SDF for HMDB0041220 (Dibutyl decanedioate)

3D-SDF for HMDB0041220 (Dibutyl decanedioate)

PDB for HMDB0041220 (Dibutyl decanedioate)

3D PDB for HMDB0041220 (Dibutyl decanedioate)

SMILES for HMDB0041220 (Dibutyl decanedioate)

INCHI for HMDB0041220 (Dibutyl decanedioate)

Structure for HMDB0041220 (Dibutyl decanedioate)

3D Structure for HMDB0041220 (Dibutyl decanedioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra