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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:38 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041619

Secondary Accession Numbers

HMDB41619

Metabolite Identification

Common Name

Dioctyl hexanedioate

Description

Dioctyl hexanedioate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dioctyl hexanedioate.

Structure

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

  Mrv1652307201900092D          

 26 25  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
   23.2539   -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
   22.5394   -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
   21.8249   -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
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -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
   10.3934   -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
   14.6802   -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
   18.9671   -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
   16.1092   -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
   18.2526   -4.2868    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
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -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
   12.5368   -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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0041619
     RDKit          3D
Dioctyl hexanedioate
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.6518   -1.0141    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.9167    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -1.2524    2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.0691    2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -0.1318    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -0.3767    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.7227    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.3097   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.1690   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.2128   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.3644   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.0154   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.9264   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.8328   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.4249   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.4228   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.6823   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.5208   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    1.8359   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    1.6203   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.2691   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -0.7092   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -0.2265   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -1.0601   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2662   -1.3848    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0325   -2.2104    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354   -1.3987   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -0.9337   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -0.0006    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -2.7466    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -2.5054    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -0.9212    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -2.0273    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    0.3672    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996    0.7478    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    0.7918    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.9755    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.3813    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -0.3389    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.6575    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9980    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.6519   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    1.0678   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0460   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.3755    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.7360   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.9736   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.0743    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.5494   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3206   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.1647   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607    1.3857    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.9547   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.1146   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    2.2272   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.3926   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1571   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -1.6910   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.7816   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528    0.7939   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372   -0.0028   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927   -0.5466   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685   -2.0382   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038   -0.4429    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -1.9067    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -2.7537    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -1.6570    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.9817    1.9660 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  1  0
  7  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
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

  Mrv1652307201900092D          

 26 25  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
   23.2539   -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
   22.5394   -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
   21.8249   -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
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -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
   10.3934   -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
   14.6802   -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
   18.9671   -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
   16.1092   -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
   18.2526   -4.2868    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
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -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
   12.5368   -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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041619

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

> <INCHI_KEY>
NEHDRDVHPTWWFG-UHFFFAOYSA-N

> <FORMULA>
C22H42O4

> <MOLECULAR_WEIGHT>
370.574

> <EXACT_MASS>
370.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.846967987162586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dioctyl hexanedioate

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
6.986789823999999

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731700042394165

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
106.83239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl adipate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041619
     RDKit          3D
Dioctyl hexanedioate
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.6518   -1.0141    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.9167    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -1.2524    2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.0691    2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -0.1318    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -0.3767    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.7227    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.3097   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.1690   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.2128   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.3644   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.0154   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.9264   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.8328   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.4249   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.4228   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.6823   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.5208   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    1.8359   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    1.6203   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.2691   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -0.7092   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -0.2265   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -1.0601   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2662   -1.3848    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0325   -2.2104    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354   -1.3987   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -0.9337   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -0.0006    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -2.7466    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -2.5054    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -0.9212    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -2.0273    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    0.3672    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996    0.7478    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    0.7918    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.9755    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.3813    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -0.3389    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.6575    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9980    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.6519   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    1.0678   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0460   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.3755    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.7360   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.9736   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.0743    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.5494   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3206   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.1647   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607    1.3857    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.9547   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.1146   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    2.2272   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.3926   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1571   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -1.6910   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.7816   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528    0.7939   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372   -0.0028   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927   -0.5466   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685   -2.0382   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038   -0.4429    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -1.9067    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -2.7537    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -1.6570    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.9817    1.9660 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  1  0
  7  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
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      12.733  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.407  -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      42.074  -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      40.740  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.406  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.073  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.739  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.736  -5.692   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.402  -8.002   0.000  0.00  0.00           O+0
HETATM   26  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    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13   14   17                                                       
CONECT   14   13   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   25                                                       
CONECT   20   16   26                                                       
CONECT   21   17   23   25                                                  
CONECT   22   18   24   26                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   19   21                                                       
CONECT   26   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0041619
HETATM    1  C1  UNL     1       8.652  -1.014   0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.283  -1.917   1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.358  -1.252   2.481  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.537  -0.069   2.751  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.076  -0.132   2.736  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.424  -0.377   1.438  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.693   0.723   0.416  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.005   0.310  -0.849  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.636   0.169  -0.640  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.833   1.213  -0.293  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.281   2.364  -0.145  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.361   1.015  -0.073  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.668   1.926  -1.056  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.821   1.833  -0.952  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.329   0.425  -1.210  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.838   0.423  -1.096  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.407  -0.682  -1.192  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.573   1.521  -0.901  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.897   1.836  -0.772  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.741   1.620  -1.963  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.941   0.269  -2.509  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.605  -0.709  -1.537  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.956  -0.226  -1.151  1.00  0.00           C  
HETATM   24  C20 UNL     1      -8.783  -1.060  -0.263  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.266  -1.385   1.095  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.032  -2.210   1.149  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.535  -1.399  -0.530  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.789  -0.934  -0.691  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.911  -0.001   0.410  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.114  -2.747   1.184  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.383  -2.505   0.984  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.453  -0.921   2.588  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.230  -2.027   3.323  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.844   0.367   3.777  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.900   0.748   2.006  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.611   0.792   3.219  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.763  -0.975   3.448  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.569  -1.381   1.068  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.275  -0.339   1.618  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.206   1.657   0.840  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.744   0.998   0.317  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.431  -0.652  -1.226  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.197   1.068  -1.667  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.084  -0.046  -0.178  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.120   1.376   0.957  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.042   1.736  -2.088  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.950   2.974  -0.815  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.104   2.074   0.099  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.331   2.549  -1.606  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.888  -0.321  -0.542  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.114   0.165  -2.265  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.361   1.386   0.162  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.958   2.955  -0.553  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.752   2.115  -1.873  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.264   2.227  -2.805  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.764   0.393  -3.309  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.116  -0.157  -3.068  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.615  -1.691  -2.024  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.000  -0.782  -0.614  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.853   0.794  -0.677  1.00  0.00           H  
HETATM   61  H35 UNL     1      -8.537  -0.003  -2.105  1.00  0.00           H  
HETATM   62  H36 UNL     1      -9.793  -0.547  -0.194  1.00  0.00           H  
HETATM   63  H37 UNL     1      -8.969  -2.038  -0.833  1.00  0.00           H  
HETATM   64  H38 UNL     1      -8.104  -0.443   1.692  1.00  0.00           H  
HETATM   65  H39 UNL     1      -9.080  -1.907   1.671  1.00  0.00           H  
HETATM   66  H40 UNL     1      -6.829  -2.754   0.208  1.00  0.00           H  
HETATM   67  H41 UNL     1      -6.133  -1.657   1.482  1.00  0.00           H  
HETATM   68  H42 UNL     1      -7.204  -2.982   1.966  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   66   67   68
END

HMDB0041619
     RDKit          3D
Dioctyl hexanedioate
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.6518   -1.0141    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.9167    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -1.2524    2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.0691    2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -0.1318    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -0.3767    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.7227    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.3097   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.1690   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.2128   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.3644   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.0154   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    1.9264   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.8328   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.4249   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.4228   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.6823   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.5208   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    1.8359   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    1.6203   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.2691   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -0.7092   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -0.2265   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -1.0601   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2662   -1.3848    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0325   -2.2104    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354   -1.3987   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -0.9337   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -0.0006    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -2.7466    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -2.5054    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -0.9212    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -2.0273    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    0.3672    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996    0.7478    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    0.7918    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.9755    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.3813    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -0.3389    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.6575    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.9980    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.6519   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    1.0678   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.0460   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.3755    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.7360   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.9736   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.0743    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.5494   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3206   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.1647   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607    1.3857    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.9547   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.1146   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    2.2272   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.3926   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1571   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -1.6910   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.7816   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528    0.7939   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372   -0.0028   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927   -0.5466   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685   -2.0382   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038   -0.4429    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -1.9067    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -2.7537    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -1.6570    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.9817    1.9660 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  1  0
  7  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
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dioctyl hexanedioic acid	Generator

Chemical Formula

C₂₂H₄₂O₄

Average Molecular Weight

370.574

Monoisotopic Molecular Weight

370.308309832

IUPAC Name

1,6-dioctyl hexanedioate

Traditional Name

dioctyl adipate

CAS Registry Number

123-79-5

SMILES

CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

InChI Identifier

InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

InChI Key

NEHDRDVHPTWWFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041619)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041619)

Source

Endogenous

Endogenous (HMDB: HMDB0041619)

Animal

Animal (HMDB: HMDB0041619)

Exogenous

Food

Food (HMDB: HMDB0041619)

Exogenous (HMDB: HMDB0041619)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041619)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041619)

Lipid metabolism pathway (HMDB: HMDB0041619)

Cellular process

Cell signaling (HMDB: HMDB0041619)

Biochemical process

Lipid transport (HMDB: HMDB0041619)

Role

Biological role

Energy source (HMDB: HMDB0041619)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041619)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	9.5 - 9.8 °C	Not Available
Boiling Point	396.00 to 398.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.78 mg/L @ 22 °C (exp)	The Good Scents Company Information System
LogP	8.083 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.6e-05 g/L	ALOGPS
logP	7.34	ALOGPS
logP	6.99	ChemAxon
logS	-6.6	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	21	ChemAxon
Refractivity	106.83 m³·mol⁻¹	ChemAxon
Polarizability	47.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	193.684	31661259
DarkChem	[M-H]-	193.587	31661259
DeepCCS	[M+H]+	197.059	30932474
DeepCCS	[M-H]-	194.701	30932474
DeepCCS	[M-2H]-	227.586	30932474
DeepCCS	[M+Na]+	203.152	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.67 minutes	32390414
Predicted by Siyang on May 30, 2022	27.5597 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3764.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	776.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	309.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	383.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	670.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1245.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1100.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2547.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	735.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2323.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	888.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	546.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	632.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	719.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioctyl hexanedioate	CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	3125.3	Standard polar	33892256
Dioctyl hexanedioate	CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	2456.8	Standard non polar	33892256
Dioctyl hexanedioate	CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	2588.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-0adi-9400000000-b0ce84ba6259c7a9a71c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-00b9-7900000000-92f135b67c9cebe254e4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-05dl-9500000000-e865ecdd92cd0e7f08ed	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-0adi-9400000000-b0ce84ba6259c7a9a71c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-00b9-7900000000-92f135b67c9cebe254e4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)	splash10-05dl-9500000000-e865ecdd92cd0e7f08ed	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctyl hexanedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9651000000-5c9428630b0622679db0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctyl hexanedioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Positive-QTOF	splash10-00di-0439000000-a3995e07f287f92ae20a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Positive-QTOF	splash10-03di-3921000000-447272d7b11aab8bf5b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Positive-QTOF	splash10-03dl-9500000000-9bdc0c7c60e6ad730e01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Negative-QTOF	splash10-014r-0469000000-f23ec0a37c9f92b8d3f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Negative-QTOF	splash10-06vr-1972000000-ed81fd8d256090994397	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Negative-QTOF	splash10-01ta-3920000000-dec678a2ac66d5d4cd4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Positive-QTOF	splash10-00dl-1489000000-ea74fc0eea5b6abc896d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Positive-QTOF	splash10-05i3-3944000000-c64792b45cf4733e4d25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Positive-QTOF	splash10-0a4l-9500000000-7e23e204bc20212ca265	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Negative-QTOF	splash10-014i-0029000000-096b6c64d4eeac5a6644	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Negative-QTOF	splash10-066r-1498000000-ce3120fd863ab3073925	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Negative-QTOF	splash10-004i-0910000000-425d85d8f68cbd38aa3b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021780

KNApSAcK ID

Not Available

Chemspider ID

29011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31271

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1299581

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 Dioctyl hexanedioate (HMDB0041619)

MOL for HMDB0041619 (Dioctyl hexanedioate)

3D MOL for HMDB0041619 (Dioctyl hexanedioate)

3D SDF for HMDB0041619 (Dioctyl hexanedioate)

3D-SDF for HMDB0041619 (Dioctyl hexanedioate)

PDB for HMDB0041619 (Dioctyl hexanedioate)

3D PDB for HMDB0041619 (Dioctyl hexanedioate)

SMILES for HMDB0041619 (Dioctyl hexanedioate)

INCHI for HMDB0041619 (Dioctyl hexanedioate)

Structure for HMDB0041619 (Dioctyl hexanedioate)

3D Structure for HMDB0041619 (Dioctyl hexanedioate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra