NP-MRD: Showing NP-Card for Glycerol triheneicosanoate (NP0337922)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 13:03:27 UTC

Updated at

2024-09-11 13:03:27 UTC

NP-MRD ID

NP0337922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol triheneicosanoate

Description

Glycerol triheneicosanoate, also known as triheneicosanoin, 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. Glycerol triheneicosanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305432D          

 72 71  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3012    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -5.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5867    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    7.7487    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
 22 19  1  0  0  0  0
 23 20  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
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 57  1  0  0  0  0
 63 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 58  1  0  0  0  0
 65 59  1  0  0  0  0
 66 60  1  0  0  0  0
 67 64  2  0  0  0  0
 68 65  2  0  0  0  0
 69 66  2  0  0  0  0
 70 61  1  0  0  0  0
 70 64  1  0  0  0  0
 71 62  1  0  0  0  0
 71 65  1  0  0  0  0
 72 63  1  0  0  0  0
 72 66  1  0  0  0  0
M  END


  Mrv0541 05061305432D          

 72 71  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3012    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -5.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5867    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    7.7487    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
 22 19  1  0  0  0  0
 23 20  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
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 57  1  0  0  0  0
 63 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 58  1  0  0  0  0
 65 59  1  0  0  0  0
 66 60  1  0  0  0  0
 67 64  2  0  0  0  0
 68 65  2  0  0  0  0
 69 66  2  0  0  0  0
 70 61  1  0  0  0  0
 70 64  1  0  0  0  0
 71 62  1  0  0  0  0
 71 65  1  0  0  0  0
 72 63  1  0  0  0  0
 72 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3

> <INCHI_KEY>
UTPJJAGAXCDLAG-UHFFFAOYSA-N

> <FORMULA>
C66H128O6

> <MOLECULAR_WEIGHT>
1017.7189

> <EXACT_MASS>
1016.971091828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
142.40436917550625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
25.592677659333333

> <ALOGPS_LOGS>
-7.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
310.3052999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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     -29.054  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.296  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.049  -9.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.720  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.962  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.716  -8.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -26.386  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.628  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.716  -7.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.053  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.295  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.382  -6.326   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.719  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.961  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.382  -4.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.385  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.627  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.048  -4.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.052  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.294  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.048  -2.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.718  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.960  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.715  -1.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.384  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.626  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.715  -0.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.051  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.293  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.381   0.604   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.717  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.959  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.381   2.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.383  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.625  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.047   2.914   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.049  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.291  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.047   4.454   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.716  16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.958  16.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.714   5.224   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.382  16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.624  16.774   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.714   6.764   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.048  16.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.290  16.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.380   7.534   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.715  16.774   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.957  16.774   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.380   9.074   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.381  16.004   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.623  16.004   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.046   9.844   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.047  16.774   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.289  16.774   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.046  11.384   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.714  16.004   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.956  16.004   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.287  12.154   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.287  16.774   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.955  16.774   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.621  16.004   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.380  16.774   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.622  16.774   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.287  13.694   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.380  18.314   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.622  18.314   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.046  14.464   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.046  16.004   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.288  16.004   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.621  14.464   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   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   52                                                       
CONECT   50   47   53                                                       
CONECT   51   48   54                                                       
CONECT   52   49   55                                                       
CONECT   53   50   56                                                       
CONECT   54   51   57                                                       
CONECT   55   52   58                                                       
CONECT   56   53   59                                                       
CONECT   57   54   60                                                       
CONECT   58   55   64                                                       
CONECT   59   56   65                                                       
CONECT   60   57   66                                                       
CONECT   61   63   70                                                       
CONECT   62   63   71                                                       
CONECT   63   61   62   72                                                  
CONECT   64   58   67   70                                                  
CONECT   65   59   68   71                                                  
CONECT   66   60   69   72                                                  
CONECT   67   64                                                            
CONECT   68   65                                                            
CONECT   69   66                                                            
CONECT   70   61   64                                                       
CONECT   71   62   65                                                       
CONECT   72   63   66                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

View in JSmol

Synonyms

Value	Source
Glycerol triheneicosanoic acid	Generator
1,2,3-Propanetriyl triheneicosanoate	HMDB
Triheneicosanoin	HMDB

Chemical Formula

C₆₆H₁₂₈O₆

Average Mass

1017.7189 Da

Monoisotopic Mass

1016.97109 Da

IUPAC Name

1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate

Traditional Name

1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3

InChI Key

UTPJJAGAXCDLAG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Triacylglycerols (LMGL03012206 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.65	ALOGPS
logP	25.59	ChemAxon
logS	-8	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	65	ChemAxon
Refractivity	310.31 m³·mol⁻¹	ChemAxon
Polarizability	142.4 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

External Links

HMDB ID

HMDB0031090

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003095

KNApSAcK ID

Not Available

Chemspider ID

3331559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4118145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycerol triheneicosanoate (NP0337922)

MOL for NP0337922 (Glycerol triheneicosanoate)

3D MOL for NP0337922 (Glycerol triheneicosanoate)

3D SDF for NP0337922 (Glycerol triheneicosanoate)

3D-SDF for NP0337922 (Glycerol triheneicosanoate)

PDB for NP0337922 (Glycerol triheneicosanoate)

3D PDB for NP0337922 (Glycerol triheneicosanoate)

SMILES for NP0337922 (Glycerol triheneicosanoate)

INCHI for NP0337922 (Glycerol triheneicosanoate)

Structure for NP0337922 (Glycerol triheneicosanoate)

3D Structure for NP0337922 (Glycerol triheneicosanoate)