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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:56:59 UTC

Update Date

2021-09-26 23:05:43 UTC

HMDB ID

HMDB0252855

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triethylhexanoin

Description

1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate 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 ). Triethylhexanoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triethylhexanoin 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

  Mrv1572004191604132D          

 33 32  0  0  0  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3612   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
M  END

HMDB0252855
     RDKit          3D
Triethylhexanoin
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1187   -3.2810   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -4.2557   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4770   -3.8780    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7050   -2.6176    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2658   -0.2607   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1401   -1.1239   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6821   -1.0083   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.0843   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -2.1743   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -1.0656    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.9850    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    0.1854    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    0.5434   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2583   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2892    3.5903   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1595   -2.5035   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -2.9029   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1193    1.1001    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
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 15 16  2  0
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 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

  Mrv1572004191604132D          

 33 32  0  0  0  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6401   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0  0  0  0
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 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252855

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

> <INCHI_KEY>
DGSZGZSCHSQXFV-UHFFFAOYSA-N

> <FORMULA>
C27H50O6

> <MOLECULAR_WEIGHT>
470.691

> <EXACT_MASS>
470.36073933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5038399331744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
8.549752564333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.604672396145429

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.78679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252855
     RDKit          3D
Triethylhexanoin
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1187   -3.2810   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -4.2557   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -3.8419   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -3.8780    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.4777    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.5562    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -2.6176    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -2.0903    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.3150   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.6011    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.2607   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.0776   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.0533   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.9660   -1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.1239   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -1.3622    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -1.0083   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.0843   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -2.1743   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -1.0656    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.9850    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    0.1854    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    0.5434   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2583   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    2.1990    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    1.8482    1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    3.5903   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    3.5419   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6782   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    4.4937    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    5.8818    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    6.7653    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    6.2119    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905   -3.2434   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -2.2823   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -3.5674    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -5.2479   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.1945   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -4.6058   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -2.8675   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -4.8686    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -3.0897    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -4.1608    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -4.5869    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -3.2374    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -3.1135    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -1.6848    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -2.3458    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    0.4125    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.0939   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.2075    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.0817   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.8716   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.0236   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -1.8272   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -3.0760   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881   -1.1877   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -2.5035   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -2.9029   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.2191    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.9756    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.8992    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -1.0893    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193    1.1001    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -0.0645    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    0.7459   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555    1.4155   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2929   -0.2713   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    3.9310   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    3.0937   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    4.5510   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    3.0393   -3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.6933   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.6472   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    4.1218    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    4.5507    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    6.2297   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    5.9006   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    7.7870    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    6.7653    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    5.6384    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    5.5641    3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    7.0824    2.6836 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
  5  8  1  0
  8  9  2  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  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     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.995  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.675   2.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.675  -3.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.327  -3.588   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.659  -2.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.662  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.675   1.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.009  -4.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.660  -4.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.674  -1.278   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.328  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.342   0.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.994  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.342  -1.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.660  -5.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.008  -2.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.008  -3.588   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.675  -8.208   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.342  -4.358   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.342  -5.898   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.674  -4.358   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   21                                                       
CONECT   11    5   22                                                       
CONECT   12    6   23                                                       
CONECT   13    7   16                                                       
CONECT   14    8   17                                                       
CONECT   15    9   18                                                       
CONECT   16   13   21                                                       
CONECT   17   14   22                                                       
CONECT   18   15   23                                                       
CONECT   19   24   31                                                       
CONECT   20   24   32                                                       
CONECT   21   10   16   25                                                  
CONECT   22   11   17   26                                                  
CONECT   23   12   18   27                                                  
CONECT   24   19   20   33                                                  
CONECT   25   21   28   31                                                  
CONECT   26   22   29   32                                                  
CONECT   27   23   30   33                                                  
CONECT   28   25                                                            
CONECT   29   26                                                            
CONECT   30   27                                                            
CONECT   31   19   25                                                       
CONECT   32   20   26                                                       
CONECT   33   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0252855
HETATM    1  C1  UNL     1       8.119  -3.281  -0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.219  -4.256  -1.397  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.775  -3.842  -1.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.477  -3.878   0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.059  -3.478   0.547  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.769  -3.556   2.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.705  -2.618   2.765  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.838  -2.090   0.086  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.731  -1.315  -0.291  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.526  -1.601   0.070  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.266  -0.261  -0.367  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.745  -0.078  -0.254  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.125  -1.053  -1.191  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.258  -0.966  -1.328  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.140  -1.124  -0.304  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.726  -1.362   0.842  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.682  -1.008  -0.555  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.008  -2.084  -1.534  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.427  -2.174  -1.975  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.237  -1.066   0.788  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.619  -0.985   1.197  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.472   0.185   0.979  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.736   0.543  -0.438  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.479   1.258  -0.688  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.019   2.199   0.189  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.230   1.848   1.378  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.289   3.590  -0.289  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.336   3.542  -1.352  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.808   2.678  -2.501  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.583   4.494   0.862  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.848   5.882   0.356  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.131   6.765   1.555  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.338   6.212   2.269  1.00  0.00           C  
HETATM   34  H1  UNL     1       9.091  -3.243  -1.196  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.620  -2.282  -0.750  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.221  -3.567   0.407  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.400  -5.248  -0.977  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.408  -4.195  -2.474  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.138  -4.606  -1.707  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.626  -2.867  -1.637  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.702  -4.869   0.753  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.126  -3.090   0.787  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.357  -4.161   0.040  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.975  -4.587   2.361  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.724  -3.237   2.193  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.669  -3.114   2.947  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.858  -1.685   2.175  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.234  -2.346   3.736  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.767   0.412   0.360  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.556  -0.094  -1.406  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.505  -0.208   0.799  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.473  -2.082  -0.912  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.574  -0.872  -2.205  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.725  -0.024  -1.051  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.415  -1.827  -2.469  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.581  -3.076  -1.244  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.688  -1.188  -2.468  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.160  -2.504  -1.248  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.534  -2.903  -2.848  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.685  -0.219   1.375  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.709  -1.976   1.297  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.243  -1.899   0.969  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.587  -1.089   2.367  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.119   1.100   1.562  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.504  -0.065   1.412  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.813   0.746  -0.973  1.00  0.00           H  
HETATM   67  H34 UNL     1      -7.455   1.415  -0.518  1.00  0.00           H  
HETATM   68  H35 UNL     1      -7.293  -0.271  -0.969  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.705   3.931  -0.707  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.279   3.094  -0.983  1.00  0.00           H  
HETATM   71  H38 UNL     1      -1.620   4.551  -1.736  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.235   3.039  -3.462  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.296   2.693  -2.502  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.152   1.647  -2.291  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.375   4.122   1.533  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.351   4.551   1.476  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.023   6.230  -0.268  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.777   5.901  -0.259  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.275   7.787   1.176  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.217   6.765   2.200  1.00  0.00           H  
HETATM   81  H48 UNL     1      -3.013   5.638   1.607  1.00  0.00           H  
HETATM   82  H49 UNL     1      -1.948   5.564   3.097  1.00  0.00           H  
HETATM   83  H50 UNL     1      -2.897   7.082   2.684  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    8   43
CONECT    6    7   44   45
CONECT    7   46   47   48
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   49   50
CONECT   12   13   24   51
CONECT   13   14   52   53
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   20   54
CONECT   18   19   55   56
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   66   67   68
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   30   69
CONECT   28   29   70   71
CONECT   29   72   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   79   80
CONECT   33   81   82   83
END

HMDB0252855
     RDKit          3D
Triethylhexanoin
 83 82  0  0  0  0  0  0  0  0999 V2000
    8.1187   -3.2810   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -4.2557   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -3.8419   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -3.8780    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.4777    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.5562    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -2.6176    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -2.0903    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.3150   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.6011    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.2607   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.0776   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.0533   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.9660   -1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.1239   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -1.3622    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -1.0083   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.0843   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -2.1743   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -1.0656    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.9850    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    0.1854    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    0.5434   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2583   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    2.1990    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    1.8482    1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    3.5903   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    3.5419   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6782   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    4.4937    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    5.8818    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    6.7653    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    6.2119    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905   -3.2434   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -2.2823   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -3.5674    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -5.2479   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.1945   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -4.6058   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -2.8675   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -4.8686    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -3.0897    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -4.1608    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -4.5869    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -3.2374    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -3.1135    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -1.6848    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -2.3458    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    0.4125    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.0939   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.2075    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.0817   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.8716   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.0236   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -1.8272   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -3.0760   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881   -1.1877   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -2.5035   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -2.9029   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.2191    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.9756    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.8992    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -1.0893    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193    1.1001    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -0.0645    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    0.7459   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555    1.4155   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2929   -0.2713   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    3.9310   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    3.0937   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    4.5510   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    3.0393   -3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.6933   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.6472   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    4.1218    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    4.5507    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    6.2297   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    5.9006   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    7.7870    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    6.7653    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    5.6384    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    5.5641    3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    7.0824    2.6836 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
  5  8  1  0
  8  9  2  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoic acid	Generator
Glyceryl tri(2-ethylhexanoic acid)	Generator
Glycerol trioctanoate	MeSH
Glyceryl tricaprylate	MeSH
Panasate 800	MeSH
Glycerol tricaprylate	MeSH
Glyceryl trioctanoate	MeSH
Octanoic acid, 1,2,3- propanetriyl ester	MeSH
Trioctanoin	MeSH
2-Ethylhexanoic acid, 1,2,3-propanetriyl ester	MeSH
Triethylhexanoin	MeSH
Trioctanoylglyceride	MeSH
Tricaprylin	MeSH

Chemical Formula

C₂₇H₅₀O₆

Average Molecular Weight

470.691

Monoisotopic Molecular Weight

470.36073933

IUPAC Name

1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

Traditional Name

1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

CAS Registry Number

Not Available

SMILES

CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

InChI Identifier

InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

InChI Key

DGSZGZSCHSQXFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252855)

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	7.01	ALOGPS
logP	8.55	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	130.79 m³·mol⁻¹	ChemAxon
Polarizability	55.5 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
DeepCCS	[M+H]+	225.048	30932474
DeepCCS	[M-H]-	222.083	30932474
DeepCCS	[M-2H]-	257.106	30932474
DeepCCS	[M+Na]+	232.459	30932474
AllCCS	[M+H]+	227.0	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	228.3	32859911
AllCCS	[M+Na]+	228.6	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	211.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triethylhexanoin	CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC	3508.0	Standard polar	33892256
Triethylhexanoin	CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC	2647.1	Standard non polar	33892256
Triethylhexanoin	CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC	2690.5	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 - Triethylhexanoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8309400000-7b12eb3ceb91c4ff3c2c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triethylhexanoin 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 - Triethylhexanoin 10V, Positive-QTOF	splash10-00b9-1708900000-b04674080c80b1a7ff9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 20V, Positive-QTOF	splash10-004i-8915400000-3887684fe811d51943df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 40V, Positive-QTOF	splash10-054o-9402100000-0a9f74fd0a6d2685a0b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 10V, Negative-QTOF	splash10-00mo-1905600000-6ab4c47bf6d44ba60372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 20V, Negative-QTOF	splash10-0006-2901100000-b56042f1996307c79c7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 40V, Negative-QTOF	splash10-0007-6900000000-6f24ca55a0acc1d94e26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 10V, Positive-QTOF	splash10-004i-0000900000-ed09fdff10743d8648cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 20V, Positive-QTOF	splash10-004i-0000900000-ed09fdff10743d8648cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 40V, Positive-QTOF	splash10-0uji-0909900000-7a2f04eb34118f1dfedd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 10V, Positive-QTOF	splash10-000i-0000900000-b234d06f8a74d84a1ec8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 20V, Positive-QTOF	splash10-000i-0000900000-b234d06f8a74d84a1ec8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 40V, Positive-QTOF	splash10-00b9-0109700000-95dc0351f8ea2f8fc008	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 10V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 20V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triethylhexanoin 40V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	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

C20355

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110973

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 Triethylhexanoin (HMDB0252855)

MOL for HMDB0252855 (Triethylhexanoin)

3D MOL for HMDB0252855 (Triethylhexanoin)

3D SDF for HMDB0252855 (Triethylhexanoin)

3D-SDF for HMDB0252855 (Triethylhexanoin)

PDB for HMDB0252855 (Triethylhexanoin)

3D PDB for HMDB0252855 (Triethylhexanoin)

SMILES for HMDB0252855 (Triethylhexanoin)

INCHI for HMDB0252855 (Triethylhexanoin)

Structure for HMDB0252855 (Triethylhexanoin)

3D Structure for HMDB0252855 (Triethylhexanoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra