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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:25 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031011

Secondary Accession Numbers

HMDB31011

Metabolite Identification

Common Name

Glycerol 1,3-dihexadecanoate

Description

Glycerol 1,3-dihexadecanoate, also known as DAG(16:0/0:0/16:0) or 1,3-dihexadecanoylglycerol, belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review a significant number of articles have been published on Glycerol 1,3-dihexadecanoate.

Structure

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

DG(16:0/0:0/16:0)
  Mrv1652303252016342D          

 41 40  0  0  0  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0031011
     RDKit          3D
Glycerol 1,3-dihexadecanoate
108107  0  0  0  0  0  0  0  0999 V2000
  -13.8738   -0.0832   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8275   -1.4315   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7137   -1.3835    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9369   -0.3089    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8517   -0.2220    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4986    0.0658    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5096    1.3746    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    1.7021    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308    0.6417   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141    0.9888   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034    1.1867   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -0.0157    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.0555    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.3711    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    1.6813    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.6463    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.0667    1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.1471   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0982   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.4673   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.8192   -2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.4812   -2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.1348   -1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -1.4461   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -2.2721   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.9843    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.9481    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.5332   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.7415   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.2432   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -2.2768   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -3.0463   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902   -2.4119   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7389   -1.4636    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -0.9446    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9239   -0.2140    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    0.9842   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    2.0374    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9116    2.6114    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183    3.6760    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8480    0.1759   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3488    0.6702   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5048   -0.2680   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8219   -1.5846   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378   -2.1982   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7524   -2.3751    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7638   -1.2673   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8824   -0.5484    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1009    0.6489    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0876    0.5289    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8061   -1.2077    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7562    0.1544    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2341   -0.7798    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7524    2.2009    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2579    1.2671   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393    1.8811    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3115    2.6533   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493   -0.3096   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534    0.5447   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    0.1925   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4853    1.9901   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    2.0923    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.4360   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -0.8356   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -0.4740    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0766   -0.9691    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2112    3.6483    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END

DG(16:0/0:0/16:0)
  Mrv1652303252016342D          

 41 40  0  0  0  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031011

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

> <INCHI_KEY>
GFAZGHREJPXDMH-UHFFFAOYSA-N

> <FORMULA>
C35H68O5

> <MOLECULAR_WEIGHT>
568.9114

> <EXACT_MASS>
568.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.5989247777139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
12.003093782

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
167.69890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031011
     RDKit          3D
Glycerol 1,3-dihexadecanoate
108107  0  0  0  0  0  0  0  0999 V2000
  -13.8738   -0.0832   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8275   -1.4315   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7137   -1.3835    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9369   -0.3089    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8517   -0.2220    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4986    0.0658    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5096    1.3746    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    1.7021    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308    0.6417   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141    0.9888   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034    1.1867   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -0.0157    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.0555    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.3711    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    1.6813    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.6463    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    2.0667    1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.1471   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0982   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.4673   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.8192   -2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.4812   -2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.1348   -1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -1.4461   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -2.2721   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.9843    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.9481    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.5332   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.7415   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.2432   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -2.2768   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -3.0463   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902   -2.4119   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7389   -1.4636    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -0.9446    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9239   -0.2140    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    0.9842   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    2.0374    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9116    2.6114    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183    3.6760    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8480    0.1759   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3488    0.6702   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5048   -0.2680   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8219   -1.5846   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6378   -2.1982   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7524   -2.3751    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7638   -1.2673   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8824   -0.5484    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1009    0.6489    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0876    0.5289    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8061   -1.2077    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7562    0.1544    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2341   -0.7798    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7524    2.2009    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2579    1.2671   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393    1.8811    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3115    2.6533   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493   -0.3096   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534    0.5447   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    0.1925   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4853    1.9901   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    2.0923    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0766   -0.9691    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.4134    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.1267    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    2.1042   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    2.4342    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.4524    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.1420   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.0140   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.9623   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.5410   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.0633   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -2.2680    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -2.9101    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -1.3746    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.0746    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    0.2465    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.0571   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -2.1085    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -2.5250   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -0.2867   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -0.9923   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -2.9731   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6489    3.4611    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112    3.6483    2.0749 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(16:0/0:0/16:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   25                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0056009
HETATM    1  C1  UNL     1     -12.634  -3.254   3.039  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.805  -1.769   3.005  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.787  -1.176   1.632  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.450  -1.500   0.992  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.358  -0.929  -0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.504   0.557  -0.433  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.474   1.308   0.351  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.095   1.003  -0.211  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.057   1.758   0.572  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.686   1.465   0.043  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.583   1.882  -1.387  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.182   1.623  -1.941  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.823   0.180  -1.874  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.454  -0.047  -2.449  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.438   0.731  -1.664  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.065   0.513  -2.221  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.919  -0.236  -3.205  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.006   1.138  -1.641  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.336   1.022  -2.071  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.240   1.869  -1.169  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.840   3.203  -1.216  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.111   1.270   0.213  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.595  -0.071   0.105  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.617  -0.928   1.167  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.185  -0.519   2.276  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.120  -2.338   1.126  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.748  -2.615  -0.174  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.930  -1.795  -0.526  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.160  -1.889   0.248  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.294  -1.532   1.658  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.006  -0.136   2.072  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.867   0.928   1.443  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.319   0.781   1.758  1.00  0.00           C  
HETATM   34  C29 UNL     1       9.141   1.891   1.139  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.102   1.975  -0.332  1.00  0.00           C  
HETATM   36  C31 UNL     1       9.532   0.835  -1.153  1.00  0.00           C  
HETATM   37  C32 UNL     1      10.909   0.323  -1.086  1.00  0.00           C  
HETATM   38  C33 UNL     1      11.424  -0.227   0.186  1.00  0.00           C  
HETATM   39  C34 UNL     1      12.872  -0.703  -0.104  1.00  0.00           C  
HETATM   40  C35 UNL     1      12.857  -1.750  -1.173  1.00  0.00           C  
HETATM   41  H1  UNL     1     -13.349  -3.656   3.800  1.00  0.00           H  
HETATM   42  H2  UNL     1     -11.620  -3.551   3.425  1.00  0.00           H  
HETATM   43  H3  UNL     1     -12.830  -3.763   2.090  1.00  0.00           H  
HETATM   44  H4  UNL     1     -13.744  -1.436   3.511  1.00  0.00           H  
HETATM   45  H5  UNL     1     -11.983  -1.316   3.628  1.00  0.00           H  
HETATM   46  H6  UNL     1     -13.624  -1.607   1.045  1.00  0.00           H  
HETATM   47  H7  UNL     1     -12.964  -0.093   1.716  1.00  0.00           H  
HETATM   48  H8  UNL     1     -10.625  -1.181   1.623  1.00  0.00           H  
HETATM   49  H9  UNL     1     -11.417  -2.603   0.895  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.387  -1.229  -0.827  1.00  0.00           H  
HETATM   51  H11 UNL     1     -12.152  -1.357  -1.045  1.00  0.00           H  
HETATM   52  H12 UNL     1     -12.544   0.881  -0.189  1.00  0.00           H  
HETATM   53  H13 UNL     1     -11.365   0.868  -1.509  1.00  0.00           H  
HETATM   54  H14 UNL     1     -10.465   1.061   1.425  1.00  0.00           H  
HETATM   55  H15 UNL     1     -10.646   2.390   0.169  1.00  0.00           H  
HETATM   56  H16 UNL     1      -9.059   1.367  -1.275  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.841  -0.062  -0.212  1.00  0.00           H  
HETATM   58  H18 UNL     1      -8.147   1.543   1.662  1.00  0.00           H  
HETATM   59  H19 UNL     1      -8.246   2.855   0.405  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.546   0.365   0.107  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.913   1.977   0.680  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.253   1.264  -2.049  1.00  0.00           H  
HETATM   63  H23 UNL     1      -6.869   2.932  -1.508  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.135   2.022  -2.973  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.515   2.236  -1.268  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.596  -0.466  -2.343  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.752  -0.106  -0.784  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.402   0.226  -3.528  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.260  -1.151  -2.359  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.464   0.426  -0.602  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.637   1.830  -1.689  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.497   1.285  -3.123  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.651  -0.027  -1.927  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.268   1.727  -1.536  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.943   3.304  -1.659  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.836   1.816   0.863  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.074   1.312   0.575  1.00  0.00           H  
HETATM   78  H38 UNL     1       3.726  -2.506   2.025  1.00  0.00           H  
HETATM   79  H39 UNL     1       2.195  -3.018   1.173  1.00  0.00           H  
HETATM   80  H40 UNL     1       2.947  -2.549  -0.984  1.00  0.00           H  
HETATM   81  H41 UNL     1       4.070  -3.703  -0.272  1.00  0.00           H  
HETATM   82  H42 UNL     1       4.636  -0.722  -0.766  1.00  0.00           H  
HETATM   83  H43 UNL     1       5.213  -2.151  -1.593  1.00  0.00           H  
HETATM   84  H44 UNL     1       6.475  -3.004   0.191  1.00  0.00           H  
HETATM   85  H45 UNL     1       7.026  -1.442  -0.377  1.00  0.00           H  
HETATM   86  H46 UNL     1       5.897  -2.243   2.394  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.445  -1.637   1.868  1.00  0.00           H  
HETATM   88  H48 UNL     1       6.295  -0.096   3.179  1.00  0.00           H  
HETATM   89  H49 UNL     1       4.974   0.192   2.062  1.00  0.00           H  
HETATM   90  H50 UNL     1       6.519   1.899   1.868  1.00  0.00           H  
HETATM   91  H51 UNL     1       6.695   1.013   0.350  1.00  0.00           H  
HETATM   92  H52 UNL     1       8.695  -0.156   1.299  1.00  0.00           H  
HETATM   93  H53 UNL     1       8.470   0.735   2.842  1.00  0.00           H  
HETATM   94  H54 UNL     1       8.571   2.846   1.488  1.00  0.00           H  
HETATM   95  H55 UNL     1      10.087   1.993   1.653  1.00  0.00           H  
HETATM   96  H56 UNL     1       8.019   2.211  -0.606  1.00  0.00           H  
HETATM   97  H57 UNL     1       9.620   2.928  -0.637  1.00  0.00           H  
HETATM   98  H58 UNL     1       8.825  -0.046  -1.050  1.00  0.00           H  
HETATM   99  H59 UNL     1       9.356   1.114  -2.254  1.00  0.00           H  
HETATM  100  H60 UNL     1      10.966  -0.533  -1.841  1.00  0.00           H  
HETATM  101  H61 UNL     1      11.669   1.045  -1.518  1.00  0.00           H  
HETATM  102  H62 UNL     1      11.542   0.449   1.027  1.00  0.00           H  
HETATM  103  H63 UNL     1      10.894  -1.179   0.464  1.00  0.00           H  
HETATM  104  H64 UNL     1      13.256  -1.133   0.829  1.00  0.00           H  
HETATM  105  H65 UNL     1      13.465   0.204  -0.376  1.00  0.00           H  
HETATM  106  H66 UNL     1      13.698  -2.450  -0.969  1.00  0.00           H  
HETATM  107  H67 UNL     1      13.030  -1.338  -2.188  1.00  0.00           H  
HETATM  108  H68 UNL     1      11.918  -2.321  -1.088  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   72   73
CONECT   20   21   22   74
CONECT   21   75
CONECT   22   23   76   77
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40  106  107  108
END

HMDB0031011
     RDKit          3D
Glycerol 1,3-dihexadecanoate
108107  0  0  0  0  0  0  0  0999 V2000
  -13.8738   -0.0832   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8275   -1.4315   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7137   -1.3835    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9369   -0.3089    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8517   -0.2220    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4986    0.0658    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5096    1.3746    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    1.7021    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2112    3.6483    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Di(hexadecanoyloxy)-2-propanol	ChEBI
1,3-Dihexadecanoylglycerol	ChEBI
1,3-Dipalmitin	ChEBI
2-Hydroxypropane-1,3-diyl dipalmitate	ChEBI
DAG(16:0/0:0/16:0)	ChEBI
DAG(32:0)	ChEBI
DG(16:0/0:0/16:0)	ChEBI
DG(32:0)	ChEBI
Diacylglycerol(16:0/0:0/16:0)	ChEBI
Diacylglycerol(32:0)	ChEBI
Glyceryl 1,3-dipalmitate	ChEBI
2-Hydroxypropane-1,3-diyl dipalmitic acid	Generator
Glyceryl 1,3-dipalmitic acid	Generator
Glycerol 1,3-dihexadecanoic acid	Generator
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
1-hexadecanoyl-3-hexadecanoyl-sn-glycerol	Lipid Annotator, HMDB
1-palmitoyl-3-palmitoyl-sn-glycerol	Lipid Annotator, HMDB
1,3-Di-(hexadecanoyl)-glycerol	HMDB
1,3-Di-O-hexadecanoylglycerol	HMDB
1,3-Di-palmitin	HMDB
1,3-Dihexa-decanoyl-rac-glycerol	HMDB
1,3-Dipalmitoyl-glycerol	HMDB
a,A'-dipalmitin	HMDB
alpha,gamma-Dipalmitin	HMDB
Dipalmitin	HMDB
Glycerol 1,3-dipalmitate	HMDB
Glycerol dipalmitate	HMDB
Glyceryl dipalmitate	HMDB
Hexadecanoic acid 2-hydroxy-1,3-propanediyl ester	HMDB
Hexadecanoic acid, 2-hydroxy-1,3-propanediyl ester	HMDB
Hexadecanoic acid, diester with 1,2,3-propanetriol	HMDB
1,2-Dipalmitoyl glycerol	MeSH

Chemical Formula

C₃₅H₆₈O₅

Average Molecular Weight

568.9114

Monoisotopic Molecular Weight

568.506675286

IUPAC Name

3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

Traditional Name

3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

CAS Registry Number

502-52-3

SMILES

[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

InChI Key

GFAZGHREJPXDMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,3-diglyceride (CHEBI:77619 )
palmitic acid (CHEBI:77619 )

Ontology

Cell membrane (HMDB: HMDB0056009)

Cellular substructure

Membrane (HMDB: HMDB0056009)
Extracellular (HMDB: HMDB0056009)
golgi apparatus membrane (PMID: 26153463)
cell membrane (PMID: 26153463)

Organelle

endoplasmic reticulum (PMID: 26153463)

Cell

All cells and tissues (HMDB: HMDB0056009)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0056009)

Source

Endogenous

Endogenous (HMDB: HMDB0056009)

Plant

Plant (HMDB: HMDB0056009)

Animal

Animal (HMDB: HMDB0056009)

Exogenous

Food

Food (HMDB: HMDB0056009)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0056009)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0056009)

Cellular process

Cell signaling (HMDB: HMDB0056009)

Biochemical pathway

Insulin signaling pathway (HMDB: HMDB0056009)

Role

Biological role

Energy source (HMDB: HMDB0056009)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0056009)

Emulsifier (HMDB: HMDB0056009)

Pharmaceutical industry

Biomarker

Insulin resistance ()

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	73 - 74 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.3e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	9.94	ALOGPS
logP	12	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	75.6 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]+	248.864	31661259
DarkChem	[M-H]-	241.203	31661259
DeepCCS	[M+H]+	236.061	30932474
DeepCCS	[M-H]-	233.56	30932474
DeepCCS	[M-2H]-	268.075	30932474
DeepCCS	[M+Na]+	243.428	30932474
AllCCS	[M+H]+	261.2	32859911
AllCCS	[M+H-H2O]+	260.6	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	261.9	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	248.3	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1,3-dihexadecanoate	[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	3944.7	Standard polar	33892256
Glycerol 1,3-dihexadecanoate	[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	3907.1	Standard non polar	33892256
Glycerol 1,3-dihexadecanoate	[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	4091.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1,3-dihexadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3909.2	Semi standard non polar	33892256
Glycerol 1,3-dihexadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3887.7	Standard non polar	33892256
Glycerol 1,3-dihexadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4250.8	Semi standard non polar	33892256
Glycerol 1,3-dihexadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3969.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1,3-dihexadecanoate GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9442002000-1c70e6cdb9d0059c9f78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1,3-dihexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 10V, Positive-QTOF	splash10-014i-1164090000-f61c5a8687070d32034f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 20V, Positive-QTOF	splash10-03ds-3593120000-1d4e9a2895d78194c6ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 40V, Positive-QTOF	splash10-000b-3960300000-18ebc7c42009a935f42c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 10V, Negative-QTOF	splash10-0ap0-0091040000-f87df3a9edff9da54159	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 20V, Negative-QTOF	splash10-0a4r-1091000000-ae622c34c161eca19027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 40V, Negative-QTOF	splash10-0a4r-3090000000-140c0a7e836fa18c5835	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 10V, Positive-QTOF	splash10-02t9-2145390000-29d316fbbfc29fddb910	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 20V, Positive-QTOF	splash10-0hti-9253430000-f85adc23f2f603cc2303	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 40V, Positive-QTOF	splash10-06rg-9431000000-da30c3887845539a207c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 10V, Negative-QTOF	splash10-014i-0054090000-657b54d3b8edcbfabb3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 20V, Negative-QTOF	splash10-0a4r-2093020000-fc77918b8536842e1159	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,3-dihexadecanoate 40V, Negative-QTOF	splash10-0a5i-0090000000-b8e34fb91883d8a80048	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003001

KNApSAcK ID

C00054349

Chemspider ID

61457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68149

PDB ID

Not Available

ChEBI ID

77619

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824201

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.

Showing metabocard for Glycerol 1,3-dihexadecanoate (HMDB0031011)

MOL for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

3D MOL for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

3D SDF for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

3D-SDF for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

PDB for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

3D PDB for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

SMILES for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

INCHI for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

Structure for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

3D Structure for HMDB0031011 (Glycerol 1,3-dihexadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra