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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:45:10 UTC

Update Date

2021-09-26 23:16:40 UTC

HMDB ID

HMDB0259250

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trioctyl trimellitate

Description

1,2,4-trioctyl benzene-1,2,4-tricarboxylate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 1,2,4-trioctyl benzene-1,2,4-tricarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trioctyl trimellitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trioctyl trimellitate 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


  Mrv1572004191604262D          

 39 39  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  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
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 23  1  0  0  0  0
 30 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35 32  2  0  0  0  0
 36 33  2  0  0  0  0
 37 24  1  0  0  0  0
 37 31  1  0  0  0  0
 38 25  1  0  0  0  0
 38 32  1  0  0  0  0
 39 26  1  0  0  0  0
 39 33  1  0  0  0  0
M  END

HMDB0259250
     RDKit          3D
Trioctyl trimellitate
 93 93  0  0  0  0  0  0  0  0999 V2000
   10.5633   -4.2560    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -3.0773   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -3.1158   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -3.1132    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -3.1518    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -2.0220   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -0.7237    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.7635    1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -0.9445    1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.0445    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.9808    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.2191    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.3118    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -1.5051    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5766    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.8785    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -0.2191    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -2.0108    2.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.3977    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.7247    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -3.8218    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -4.2351   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -4.8217   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739   -4.0808   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603   -4.9392   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -5.2139   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.4937    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.5273    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.5637    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    2.6094   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.5840   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    4.6028   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    5.7165   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    6.5140   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    7.1468   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    7.8969    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    9.0342    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    8.7847   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    0.6775    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -5.1435    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543   -3.9572    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6009   -4.4782   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272   -2.9984   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3116   -2.1102   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -4.0423   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058   -2.2601   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108   -2.2296    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -3.9997    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2764    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -4.1187   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.1251   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -2.0166   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -0.5818    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    0.1331   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.2084    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -1.5142    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -2.0117    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.3557    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2953    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -1.5869    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8222   -3.5822    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -4.8177   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -3.2542   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -5.8211   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -5.2313   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -3.1363   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -3.8658    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -4.3727   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324   -5.8685   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8454   -5.2126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0466    4.0347   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    4.9941   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0037    5.9367   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    7.3451   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    6.3476    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    7.8629   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    7.2037    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    8.3082    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    9.4789    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    9.8432   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    9.4203   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    9.2257   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    7.7649   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.5424    0.3000 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  2  0
 13 14  1  0
 14 15  2  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
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 15 27  1  0
 27 28  1  0
 28 29  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 27 39  2  0
 39 12  1  0
  1 40  1  0
  1 41  1  0
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 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
M  END


  Mrv1572004191604262D          

 39 39  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  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
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 23  1  0  0  0  0
 30 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35 32  2  0  0  0  0
 36 33  2  0  0  0  0
 37 24  1  0  0  0  0
 37 31  1  0  0  0  0
 38 25  1  0  0  0  0
 38 32  1  0  0  0  0
 39 26  1  0  0  0  0
 39 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259250

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC)=C(C=C1)C(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3

> <INCHI_KEY>
JNXDCMUUZNIWPQ-UHFFFAOYSA-N

> <FORMULA>
C33H54O6

> <MOLECULAR_WEIGHT>
546.789

> <EXACT_MASS>
546.392039459

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23723177950079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trioctyl benzene-1,2,4-tricarboxylate

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
11.290197732

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.470725649684159

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
158.9667

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trioctyl trimellitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259250
     RDKit          3D
Trioctyl trimellitate
 93 93  0  0  0  0  0  0  0  0999 V2000
   10.5633   -4.2560    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -3.0773   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -3.1158   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -3.1132    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -3.1518    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -2.0220   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -0.7237    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1865   -0.9445    1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.0445    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.9808    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.2191    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.3118    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9357   -3.8218    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -4.2351   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -4.8217   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739   -4.0808   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603   -4.9392   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -5.2139   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5701    4.6028   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2407   -3.9997    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2764    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -4.1187   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.1251   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -2.0166   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -0.5818    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    0.1331   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.2084    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -1.5142    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -2.0117    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.3557    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2953    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -1.5869    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -1.8007    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   -3.0170    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -4.7516    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -3.5822    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -4.8177   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -3.2542   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -5.8211   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -5.2313   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -3.1363   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -3.8658    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -4.3727   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324   -5.8685   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8454   -5.2126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -6.1797   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -4.4024   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0466    4.0347   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    4.9941   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3651    1.5424    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 39 93  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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.006   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      24.006  13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.672  10.780   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   24                                                       
CONECT   20   17   25                                                       
CONECT   21   18   26                                                       
CONECT   22   23   28                                                       
CONECT   23   22   29                                                       
CONECT   24   19   37                                                       
CONECT   25   20   38                                                       
CONECT   26   21   39                                                       
CONECT   27   28   30                                                       
CONECT   28   22   27   31                                                  
CONECT   29   23   30   32                                                  
CONECT   30   27   29   33                                                  
CONECT   31   28   34   37                                                  
CONECT   32   29   35   38                                                  
CONECT   33   30   36   39                                                  
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   33                                                            
CONECT   37   24   31                                                       
CONECT   38   25   32                                                       
CONECT   39   26   33                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0259250
HETATM    1  C1  UNL     1      10.563  -4.256   0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.064  -3.077  -0.654  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.564  -3.116  -0.862  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.852  -3.113   0.466  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.373  -3.152   0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.754  -2.022  -0.373  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.094  -0.724   0.306  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.567  -0.764   1.715  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.187  -0.944   1.809  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.312  -0.044   1.272  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.719   0.981   0.672  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.847  -0.219   1.361  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.326  -1.312   2.009  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.032  -1.505   2.109  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.939  -0.577   1.542  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.331  -0.878   1.664  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.252  -0.219   1.184  1.00  0.00           O  
HETATM   18  O4  UNL     1      -2.759  -2.011   2.382  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.092  -2.398   2.553  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.725  -2.725   1.190  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.936  -3.822   0.581  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.323  -4.235  -0.774  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.606  -4.822  -1.103  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.874  -4.081  -0.913  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.060  -4.939  -1.443  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.860  -5.214  -2.902  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.426   0.494   0.908  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.222   1.527   0.318  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.461   1.564   0.351  1.00  0.00           O  
HETATM   30  O6  UNL     1      -0.590   2.609  -0.366  1.00  0.00           O  
HETATM   31  C25 UNL     1      -1.449   3.584  -0.916  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.570   4.603  -1.585  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.328   5.716  -2.222  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.184   6.514  -1.243  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.379   7.147  -0.176  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.194   7.897   0.812  1.00  0.00           C  
HETATM   37  C31 UNL     1      -3.013   9.034   0.358  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.118   8.785  -0.603  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.981   0.678   0.813  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.910  -5.144   0.063  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.554  -3.957   1.213  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.601  -4.478  -0.200  1.00  0.00           H  
HETATM   43  H4  UNL     1      10.527  -2.998  -1.668  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.312  -2.110  -0.145  1.00  0.00           H  
HETATM   45  H6  UNL     1       8.300  -4.042  -1.407  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.306  -2.260  -1.497  1.00  0.00           H  
HETATM   47  H8  UNL     1       8.211  -2.230   1.034  1.00  0.00           H  
HETATM   48  H9  UNL     1       8.241  -4.000   1.027  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.927  -3.276   1.366  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.110  -4.119  -0.169  1.00  0.00           H  
HETATM   51  H12 UNL     1       4.632  -2.125  -0.274  1.00  0.00           H  
HETATM   52  H13 UNL     1       5.940  -2.017  -1.457  1.00  0.00           H  
HETATM   53  H14 UNL     1       7.200  -0.582   0.401  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.649   0.133  -0.236  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.778   0.208   2.255  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.128  -1.514   2.342  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.048  -2.012   2.437  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.428  -2.356   2.614  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.076  -3.295   3.195  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.699  -1.587   3.033  1.00  0.00           H  
HETATM   61  H22 UNL     1      -4.753  -1.801   0.611  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.774  -3.017   1.449  1.00  0.00           H  
HETATM   63  H24 UNL     1      -3.957  -4.752   1.262  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.822  -3.582   0.616  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.457  -4.818  -1.275  1.00  0.00           H  
HETATM   66  H27 UNL     1      -4.242  -3.254  -1.405  1.00  0.00           H  
HETATM   67  H28 UNL     1      -5.710  -5.821  -0.528  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.540  -5.231  -2.171  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.913  -3.136  -1.489  1.00  0.00           H  
HETATM   70  H31 UNL     1      -7.130  -3.866   0.130  1.00  0.00           H  
HETATM   71  H32 UNL     1      -9.001  -4.373  -1.312  1.00  0.00           H  
HETATM   72  H33 UNL     1      -8.132  -5.868  -0.879  1.00  0.00           H  
HETATM   73  H34 UNL     1      -8.845  -5.213  -3.420  1.00  0.00           H  
HETATM   74  H35 UNL     1      -7.386  -6.180  -3.117  1.00  0.00           H  
HETATM   75  H36 UNL     1      -7.267  -4.402  -3.402  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.059   4.000  -0.103  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.077   3.041  -1.682  1.00  0.00           H  
HETATM   78  H39 UNL     1       0.047   4.035  -2.327  1.00  0.00           H  
HETATM   79  H40 UNL     1       0.153   4.994  -0.847  1.00  0.00           H  
HETATM   80  H41 UNL     1      -1.958   5.303  -3.034  1.00  0.00           H  
HETATM   81  H42 UNL     1      -0.640   6.457  -2.685  1.00  0.00           H  
HETATM   82  H43 UNL     1      -3.004   5.937  -0.836  1.00  0.00           H  
HETATM   83  H44 UNL     1      -2.592   7.345  -1.889  1.00  0.00           H  
HETATM   84  H45 UNL     1      -0.768   6.348   0.328  1.00  0.00           H  
HETATM   85  H46 UNL     1      -0.668   7.863  -0.671  1.00  0.00           H  
HETATM   86  H47 UNL     1      -2.846   7.204   1.423  1.00  0.00           H  
HETATM   87  H48 UNL     1      -1.476   8.308   1.586  1.00  0.00           H  
HETATM   88  H49 UNL     1      -3.476   9.479   1.302  1.00  0.00           H  
HETATM   89  H50 UNL     1      -2.356   9.843  -0.077  1.00  0.00           H  
HETATM   90  H51 UNL     1      -4.998   9.420  -0.268  1.00  0.00           H  
HETATM   91  H52 UNL     1      -3.869   9.226  -1.593  1.00  0.00           H  
HETATM   92  H53 UNL     1      -4.502   7.765  -0.629  1.00  0.00           H  
HETATM   93  H54 UNL     1       1.365   1.542   0.300  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   39
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   27
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   73   74   75
CONECT   27   28   39   39
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34   80   81
CONECT   34   35   82   83
CONECT   35   36   84   85
CONECT   36   37   86   87
CONECT   37   38   88   89
CONECT   38   90   91   92
CONECT   39   93
END

HMDB0259250
     RDKit          3D
Trioctyl trimellitate
 93 93  0  0  0  0  0  0  0  0999 V2000
   10.5633   -4.2560    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -3.0773   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -3.1158   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -3.1132    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -3.1518    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -2.0220   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -0.7237    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.7635    1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -0.9445    1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.0445    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.9808    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.2191    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.3118    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -1.5051    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5766    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.8785    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -0.2191    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -2.0108    2.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.3977    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.7247    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -3.8218    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -4.2351   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -4.8217   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739   -4.0808   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0603   -4.9392   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -5.2139   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.4937    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.5273    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.5637    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    2.6094   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.5840   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    4.6028   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    5.7165   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    6.5140   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    7.1468   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    7.8969    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    9.0342    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    8.7847   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    0.6775    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -5.1435    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543   -3.9572    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6009   -4.4782   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272   -2.9984   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3116   -2.1102   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -4.0423   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058   -2.2601   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108   -2.2296    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -3.9997    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2764    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -4.1187   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.1251   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -2.0166   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -0.5818    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    0.1331   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.2084    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -1.5142    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -2.0117    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.3557    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.2953    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -1.5869    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -1.8007    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   -3.0170    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -4.7516    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -3.5822    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -4.8177   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -3.2542   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -5.8211   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -5.2313   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127   -3.1363   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -3.8658    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -4.3727   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324   -5.8685   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8454   -5.2126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -6.1797   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -4.4024   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    4.0001   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    3.0411   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    4.0347   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    4.9941   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    5.3026   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    6.4575   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    5.9367   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    7.3451   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    6.3476    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    7.8629   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    7.2037    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    8.3082    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    9.4789    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    9.8432   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    9.4203   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    9.2257   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    7.7649   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.5424    0.3000 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
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 39 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4-Trioctyl benzene-1,2,4-tricarboxylic acid	Generator
TOTM	MeSH
Tri-N-octyl trimellitate	MeSH
Trioctyl trimellitate	MeSH
Trioctyl trimellitic acid	Generator

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Weight

546.789

Monoisotopic Molecular Weight

546.392039459

IUPAC Name

1,2,4-trioctyl benzene-1,2,4-tricarboxylate

Traditional Name

trioctyl trimellitate

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC)=C(C=C1)C(=O)OCCCCCCCC

InChI Identifier

InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3

InChI Key

JNXDCMUUZNIWPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.11	ALOGPS
logP	11.29	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-6.5	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	27	ChemAxon
Refractivity	158.97 m³·mol⁻¹	ChemAxon
Polarizability	70.24 Å³	ChemAxon
Number of Rings	1	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]+	248.63	30932474
DeepCCS	[M-H]-	245.928	30932474
DeepCCS	[M-2H]-	280.781	30932474
DeepCCS	[M+Na]+	256.947	30932474
AllCCS	[M+H]+	239.3	32859911
AllCCS	[M+H-H2O]+	238.5	32859911
AllCCS	[M+NH4]+	240.0	32859911
AllCCS	[M+Na]+	240.3	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	224.9	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.	10.96 minutes	32390414
Predicted by Siyang on May 30, 2022	37.0964 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5517.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	991.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	406.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	486.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	970.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1791.5 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	1711.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3259.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	990.3 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	3365.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1245.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	934.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	737.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	918.3 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trioctyl trimellitate	CCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC)=C(C=C1)C(=O)OCCCCCCCC	4932.1	Standard polar	33892256
Trioctyl trimellitate	CCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC)=C(C=C1)C(=O)OCCCCCCCC	3765.6	Standard non polar	33892256
Trioctyl trimellitate	CCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC)=C(C=C1)C(=O)OCCCCCCCC	3909.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 10V, Positive-QTOF	splash10-014j-0312970000-7046214221f84fadd723	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 20V, Positive-QTOF	splash10-03di-2933620000-2719d610d599cc548227	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 40V, Positive-QTOF	splash10-053r-2190410000-8c13486e386d426faf3b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 10V, Negative-QTOF	splash10-0002-0113980000-7f57e10f46501b876abd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 20V, Negative-QTOF	splash10-0fv0-0049600000-f534311b4d4e3299ee4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trioctyl trimellitate 40V, Negative-QTOF	splash10-00b9-0169200000-a547833a2f25395a51fe	2016-08-03	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

6694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Trioctyl trimellitate (HMDB0259250)

MOL for HMDB0259250 (Trioctyl trimellitate)

3D MOL for HMDB0259250 (Trioctyl trimellitate)

3D SDF for HMDB0259250 (Trioctyl trimellitate)

3D-SDF for HMDB0259250 (Trioctyl trimellitate)

PDB for HMDB0259250 (Trioctyl trimellitate)

3D PDB for HMDB0259250 (Trioctyl trimellitate)

SMILES for HMDB0259250 (Trioctyl trimellitate)

INCHI for HMDB0259250 (Trioctyl trimellitate)

Structure for HMDB0259250 (Trioctyl trimellitate)

3D Structure for HMDB0259250 (Trioctyl trimellitate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra