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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:26 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038058

Secondary Accession Numbers

HMDB38058

Metabolite Identification

Common Name

Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate

Description

Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 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. Based on a literature review a small amount of articles have been published on Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate.

Structure

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


  Mrv0541 05061310122D          

 43 42  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    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 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
M  END

HMDB0038058
     RDKit          3D
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate
113112  0  0  0  0  0  0  0  0999 V2000
   -0.6377   -2.0721    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.1559   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -1.7284   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -1.8549    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -2.4403    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.6175    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.2099    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.5255    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.8995    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    2.7753    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    4.1349    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    5.1504    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    5.0259    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    3.9309    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.8577    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    3.9874    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    2.8904    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.5037   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.1095   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.7201   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.7597   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    1.2939   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.2150   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    3.4976   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.3995   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    5.7442   -4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    6.5193   -3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    7.8780   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    3.5322    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.7216    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    1.6338    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2987    2.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    0.8517    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0629    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -0.8162    3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.7633    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -2.9141    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -3.8063    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -5.0247    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -4.7427    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -6.0083    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -6.8843   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -6.1916   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -3.1378    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -2.0150   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.8081    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -0.9804   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.1835    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1091   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -2.7826   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -2.5547    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.8527    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -3.4984    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.4966    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.4714   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.1430    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2792    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.2607    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.0753    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    0.4790   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.8596    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    2.4339    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.2923    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    2.7952   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.0937    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    4.4798    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    6.1725    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    5.3775    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    6.0246    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    4.9580    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3809    3.3929   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8175    0.3474   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1379    6.2298   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    6.5901   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    5.8831   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    8.4025   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    7.7414   -4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    8.4289   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7403    1.5328    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38101  1  0
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 40105  1  0
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 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END


  Mrv0541 05061310122D          

 43 42  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8565    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7131    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    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 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038058

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3

> <INCHI_KEY>
XJEQUBKBCWQXOB-UHFFFAOYSA-N

> <FORMULA>
C37H70O6

> <MOLECULAR_WEIGHT>
610.9481

> <EXACT_MASS>
610.517239972

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.91680147663021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
12.700186374333335

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366641

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
176.87630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038058
     RDKit          3D
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate
113112  0  0  0  0  0  0  0  0999 V2000
   -0.6377   -2.0721    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.1559   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -1.7284   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -1.8549    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -2.4403    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.6175    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.2099    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.5255    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.8995    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    2.7753    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    4.1349    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    5.1504    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    5.0259    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    3.9309    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.8577    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    3.9874    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    2.8904    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.5037   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.1095   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.7201   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.7597   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    1.2939   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.2150   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    3.4976   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.3995   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    5.7442   -4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    6.5193   -3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    7.8780   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    3.5322    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.7216    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    1.6338    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2987    2.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    0.8517    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0629    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -0.8162    3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.7633    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -2.9141    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -3.8063    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -5.0247    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -4.7427    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -6.0083    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -6.8843   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -6.1916   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6805   -2.0150   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.8081    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -0.9804   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.1835    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5115   -2.5547    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.8527    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -3.4984    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.4966    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.4714   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5536    0.4790   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8314    2.4339    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1379    6.2298   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    6.5901   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    5.8831   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2870    7.7414   -4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4609    4.3946    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2050   -1.4312    4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -0.0886    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6547   -4.1720   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -4.2036    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -5.7100    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -6.5854    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -7.7853   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -7.2326   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -5.4927   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -6.9882   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -5.7177   -2.2950 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.869   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.866  20.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.536   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.533  19.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.202   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.533  18.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.868   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.199  17.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.535   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.201   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.867   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.534   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.199  15.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.200   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.865  14.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.866   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.865  13.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.533   8.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.198  10.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.532  12.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      31.198  13.392   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      35.199   6.462   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      28.531  10.312   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.532  11.082   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      33.865   8.772   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.864   8.002   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   23                                                       
CONECT   13   10   15                                                       
CONECT   14   11   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   25                                                       
CONECT   23   12   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   35                                                       
CONECT   30   27   36                                                       
CONECT   31   28   37                                                       
CONECT   32   34   41                                                       
CONECT   33   34   42                                                       
CONECT   34   32   33   43                                                  
CONECT   35   29   38   41                                                  
CONECT   36   30   39   42                                                  
CONECT   37   31   40   43                                                  
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41   32   35                                                       
CONECT   42   33   36                                                       
CONECT   43   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0038058
HETATM    1  C1  UNL     1      -0.638  -2.072   0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.286  -1.156  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.692  -1.728  -0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.176  -1.855   1.017  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.566  -2.440   1.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.604  -1.618   0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.745  -0.210   0.961  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.779   0.526   0.148  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.071   1.899   0.628  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.806   2.775   0.622  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.178   4.135   1.082  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.110   5.150   1.115  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.944   5.026   1.998  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.998   3.931   1.836  1.00  0.00           C  
HETATM   15  O1  UNL     1       1.973   2.858   2.525  1.00  0.00           O  
HETATM   16  O2  UNL     1       0.978   3.987   0.855  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.049   2.890   0.754  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.042   2.504  -0.676  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.177   2.110  -1.274  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.194   1.720  -2.613  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.045   1.760  -3.187  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.338   1.294  -3.380  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.467   2.215  -3.614  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.246   3.498  -4.309  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.338   4.400  -3.564  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.149   5.744  -4.301  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.196   6.519  -3.388  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.873   7.878  -3.914  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.261   3.532   1.223  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.357   2.722   1.302  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.595   1.634   2.112  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.686   1.299   2.907  1.00  0.00           O  
HETATM   33  C27 UNL     1      -3.852   0.852   2.104  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.937  -0.063   3.292  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.210  -0.816   3.342  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.515  -1.763   2.248  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.544  -2.914   2.151  1.00  0.00           C  
HETATM   38  C32 UNL     1      -5.011  -3.806   1.007  1.00  0.00           C  
HETATM   39  C33 UNL     1      -4.169  -5.025   0.830  1.00  0.00           C  
HETATM   40  C34 UNL     1      -2.731  -4.743   0.535  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.918  -6.008   0.374  1.00  0.00           C  
HETATM   42  C36 UNL     1      -2.426  -6.884  -0.751  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.388  -6.192  -2.075  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.328  -3.138   0.272  1.00  0.00           H  
HETATM   45  H2  UNL     1      -1.680  -2.015  -0.004  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.691  -1.808   1.484  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.147  -0.980  -1.353  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.295  -0.183   0.201  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.353  -1.109  -1.029  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.591  -2.783  -0.802  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.511  -2.555   1.547  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.201  -0.853   1.530  1.00  0.00           H  
HETATM   53  H10 UNL     1       3.569  -3.498   0.735  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.904  -2.497   2.155  1.00  0.00           H  
HETATM   55  H12 UNL     1       4.279  -1.471  -0.681  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.591  -2.143   0.405  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.753   0.279   0.750  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.986  -0.261   2.023  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.731  -0.075   0.247  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.554   0.479  -0.944  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.425   1.860   1.685  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.831   2.434   0.052  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.155   2.292   1.352  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.388   2.795  -0.389  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.681   4.094   2.099  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.016   4.480   0.395  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.600   6.172   1.368  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.774   5.378   0.036  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.388   6.025   1.953  1.00  0.00           H  
HETATM   70  H27 UNL     1       3.341   4.958   3.064  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.252   2.069   1.416  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.381   3.393  -1.287  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.826   1.738  -0.878  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.818   0.347  -2.941  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.014   0.919  -4.390  1.00  0.00           H  
HETATM   76  H33 UNL     1       4.194   1.628  -4.285  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.083   2.326  -2.679  1.00  0.00           H  
HETATM   78  H35 UNL     1       2.881   3.269  -5.342  1.00  0.00           H  
HETATM   79  H36 UNL     1       4.261   3.989  -4.413  1.00  0.00           H  
HETATM   80  H37 UNL     1       2.818   4.704  -2.590  1.00  0.00           H  
HETATM   81  H38 UNL     1       1.335   4.020  -3.429  1.00  0.00           H  
HETATM   82  H39 UNL     1       1.706   5.500  -5.268  1.00  0.00           H  
HETATM   83  H40 UNL     1       3.138   6.230  -4.371  1.00  0.00           H  
HETATM   84  H41 UNL     1       1.748   6.590  -2.409  1.00  0.00           H  
HETATM   85  H42 UNL     1       0.322   5.883  -3.225  1.00  0.00           H  
HETATM   86  H43 UNL     1       0.287   8.402  -3.134  1.00  0.00           H  
HETATM   87  H44 UNL     1       0.287   7.741  -4.855  1.00  0.00           H  
HETATM   88  H45 UNL     1       1.821   8.429  -4.082  1.00  0.00           H  
HETATM   89  H46 UNL     1      -1.461   4.395   0.551  1.00  0.00           H  
HETATM   90  H47 UNL     1      -1.015   4.013   2.220  1.00  0.00           H  
HETATM   91  H48 UNL     1      -4.740   1.533   2.142  1.00  0.00           H  
HETATM   92  H49 UNL     1      -3.911   0.308   1.150  1.00  0.00           H  
HETATM   93  H50 UNL     1      -3.896   0.585   4.197  1.00  0.00           H  
HETATM   94  H51 UNL     1      -3.058  -0.735   3.376  1.00  0.00           H  
HETATM   95  H52 UNL     1      -5.205  -1.431   4.299  1.00  0.00           H  
HETATM   96  H53 UNL     1      -6.051  -0.089   3.532  1.00  0.00           H  
HETATM   97  H54 UNL     1      -6.511  -2.232   2.473  1.00  0.00           H  
HETATM   98  H55 UNL     1      -5.634  -1.289   1.253  1.00  0.00           H  
HETATM   99  H56 UNL     1      -4.654  -3.520   3.081  1.00  0.00           H  
HETATM  100  H57 UNL     1      -3.503  -2.614   2.015  1.00  0.00           H  
HETATM  101  H58 UNL     1      -4.927  -3.200   0.085  1.00  0.00           H  
HETATM  102  H59 UNL     1      -6.071  -4.077   1.121  1.00  0.00           H  
HETATM  103  H60 UNL     1      -4.618  -5.657   0.017  1.00  0.00           H  
HETATM  104  H61 UNL     1      -4.204  -5.699   1.734  1.00  0.00           H  
HETATM  105  H62 UNL     1      -2.655  -4.172  -0.410  1.00  0.00           H  
HETATM  106  H63 UNL     1      -2.292  -4.204   1.405  1.00  0.00           H  
HETATM  107  H64 UNL     1      -0.872  -5.710   0.116  1.00  0.00           H  
HETATM  108  H65 UNL     1      -1.847  -6.585   1.319  1.00  0.00           H  
HETATM  109  H66 UNL     1      -1.761  -7.785  -0.789  1.00  0.00           H  
HETATM  110  H67 UNL     1      -3.465  -7.233  -0.548  1.00  0.00           H  
HETATM  111  H68 UNL     1      -3.236  -5.493  -2.200  1.00  0.00           H  
HETATM  112  H69 UNL     1      -2.541  -6.988  -2.861  1.00  0.00           H  
HETATM  113  H70 UNL     1      -1.428  -5.718  -2.295  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   29   71
CONECT   18   19   72   73
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   86   87   88
CONECT   29   30   89   90
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43  111  112  113
END

HMDB0038058
     RDKit          3D
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate
113112  0  0  0  0  0  0  0  0999 V2000
   -0.6377   -2.0721    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.1559   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -1.7284   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -1.8549    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -2.4403    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.6175    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.2099    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    0.5255    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.8995    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    2.7753    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    4.1349    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    5.1504    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    5.0259    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    3.9309    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.8577    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    3.9874    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    2.8904    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.5037   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.1095   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.7201   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.7597   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    1.2939   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.2150   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    3.4976   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.3995   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    5.7442   -4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    6.5193   -3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    7.8780   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    3.5322    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.7216    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    1.6338    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2987    2.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    0.8517    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0629    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -0.8162    3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -1.7633    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -2.9141    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -3.8063    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -5.0247    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -4.7427    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -6.0083    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -6.8843   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -6.1916   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -3.1378    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -2.0150   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.8081    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -0.9804   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.1835    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1091   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -2.7826   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -2.5547    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.8527    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -3.4984    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.4966    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.4714   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.1430    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2792    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.2607    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.0753    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    0.4790   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    1.8596    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    2.4339    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.2923    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    2.7952   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.0937    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    4.4798    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    6.1725    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    5.3775    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    6.0246    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    4.9580    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    2.0694    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    3.3929   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.7384   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.3474   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.9193   -4.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    1.6282   -4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    2.3263   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    3.2693   -5.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    3.9889   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    4.7041   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    4.0202   -3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    5.5002   -5.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    6.2298   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    6.5901   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    5.8831   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    8.4025   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    7.7414   -4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    8.4289   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    4.3946    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    4.0128    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    1.5328    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    0.3079    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    0.5853    4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.7348    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -1.4312    4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -0.0886    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -2.2319    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -1.2889    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -3.5204    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -2.6137    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -3.1997    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706   -4.0771    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.6570    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -5.6986    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -4.1720   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -4.2036    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -5.7100    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -6.5854    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -7.7853   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -7.2326   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -5.4927   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -6.9882   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -5.7177   -2.2950 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
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 11 66  1  0
 12 67  1  0
 12 68  1  0
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 17 71  1  0
 18 72  1  0
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 22 74  1  0
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 33 91  1  0
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 34 93  1  0
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 35 96  1  0
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 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
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 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol 1-dodecanoic acid 2-tetradecanoic acid 3-octanoic acid	Generator
2-Myristocaprylolaurin	HMDB
a-caprylo-b-myristo-A'-laurin	HMDB
Glycerol 1-dodecanoate 3-octanoate 2-tetradecanoate	HMDB
1-(Dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoic acid	Generator

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Weight

610.9481

Monoisotopic Molecular Weight

610.517239972

IUPAC Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

Traditional Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3

InChI Key

XJEQUBKBCWQXOB-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

Health effect

Cancer

Cancer (HMDB: HMDB0038058)

Disposition

Biological location

Biofluid or Excreta

Blood (HMDB: HMDB0038058)

Tissue substructure

Adipose tissue (HMDB: HMDB0038058)

Cellular substructure

Membrane (HMDB: HMDB0038058)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038058)

Source

Endogenous

Endogenous (HMDB: HMDB0038058)

Plant

Plant (HMDB: HMDB0038058)

Animal

Animal (HMDB: HMDB0038058)

Exogenous

Food

Food (HMDB: HMDB0038058)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038058)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038058)

Cellular process

Cell signaling (HMDB: HMDB0038058)

Multicellular process

Inflammatory response (HMDB: HMDB0038058)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038058)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038058)

Nutrient

Nutrient (HMDB: HMDB0038058)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038058)

Emulsifier (HMDB: HMDB0038058)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	14.1 °C	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
Water Solubility	1.3e-05 g/L	ALOGPS
logP	9.51	ALOGPS
logP	12.7	ChemAxon
logS	-7.7	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	36	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	78.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.441	31661259
DarkChem	[M-H]-	241.101	31661259
DeepCCS	[M+H]+	261.754	30932474
DeepCCS	[M-H]-	258.829	30932474
DeepCCS	[M-2H]-	293.687	30932474
DeepCCS	[M+Na]+	268.942	30932474
AllCCS	[M+H]+	268.8	32859911
AllCCS	[M+H-H2O]+	268.3	32859911
AllCCS	[M+NH4]+	269.2	32859911
AllCCS	[M+Na]+	269.3	32859911
AllCCS	[M-H]-	247.6	32859911
AllCCS	[M+Na-2H]-	251.8	32859911
AllCCS	[M+HCOO]-	256.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC	4647.0	Standard polar	33892256
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC	3838.6	Standard non polar	33892256
Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC	4166.6	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 - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Positive-QTOF	splash10-004i-0000009000-a13b642699561914f239	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Positive-QTOF	splash10-004i-0000009000-a13b642699561914f239	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Positive-QTOF	splash10-03yi-0004903000-4added10a584bbf4fff3	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Positive-QTOF	splash10-004i-0000009000-216c350bb5d84a4b6ecf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Positive-QTOF	splash10-004i-0000009000-216c350bb5d84a4b6ecf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Positive-QTOF	splash10-03yi-0104903000-5d088d74aabd43eeecad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Negative-QTOF	splash10-0a4i-0634309000-bb5aad75060874e5b067	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Negative-QTOF	splash10-056r-1982102000-ad728890535d85454199	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Negative-QTOF	splash10-002g-0950000000-f3d08a2ef991ca091742	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Positive-QTOF	splash10-03di-2110219000-ea94982035146a2092b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Positive-QTOF	splash10-03fr-9770232000-0441f3c23d75c494e034	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Positive-QTOF	splash10-059w-9210000000-bed0c53bea379af0ee95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Positive-QTOF	splash10-014i-0000009000-2b0b79cd36aafad4779e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Positive-QTOF	splash10-014i-0000009000-2b0b79cd36aafad4779e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Positive-QTOF	splash10-0bn0-0090404000-64e8073da3a60799e9f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 10V, Positive-QTOF	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 20V, Positive-QTOF	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 40V, Positive-QTOF	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017269

KNApSAcK ID

Not Available

Chemspider ID

35014500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102149216

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate (HMDB0038058)

MOL for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D MOL for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D SDF for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D-SDF for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

PDB for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D PDB for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

SMILES for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

INCHI for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

Structure for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D Structure for HMDB0038058 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra