Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (156) Show 156 proteins XML

Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 21:34:55 UTC

Update Date

2021-10-01 18:39:38 UTC

HMDB ID

HMDB0242173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diacylglycerol

Description

Diacylglycerol, also known as diglycerides, belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a significant number of articles have been published on Diacylglycerol.

Structure

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

  Mrv1652307191823432D          

 42 41  0  0  0  0            999 V2000
  -11.7887   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9308   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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  2  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
 41 42  1  0  0  0  0
M  END

HMDB0242173
     RDKit          3D
Diacylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   15.3097   -1.3793   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -2.4793   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435   -2.1168   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   -1.9576   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -1.6092    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730   -0.3280   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229    0.1389    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    0.3725    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    0.8318    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.2054    2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.6161    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.4453    2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.0324    3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.0319    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.2374    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.3760    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.0965   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8244   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.8303    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.5012   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.3306   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.6747   -3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.4784   -3.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.4657   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.3408   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.8597   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.3509   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.7044   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    0.9137   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    1.7435   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    2.9184   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    3.8627   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    3.5205   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187    2.9709    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218    1.5936    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8793    0.5917    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475    0.5331    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0562   -0.4541    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4779   -1.8363    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4984   -2.4144    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -3.8145    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -3.8123    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744   -1.4572   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320   -0.4172   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -1.5150   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000   -3.4125   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -2.6623   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -1.1682   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -2.9572   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888   -2.9342   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648   -1.2126   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -2.4513   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -1.5772    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5407   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987    0.4790   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    1.0935   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.6127   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -0.5218    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    1.1860    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    1.7403    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -0.7223    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.5968    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    0.7212    4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.2864    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -0.9252    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.1058    4.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9942    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.0606    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8687    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3751    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.1342    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -2.1201    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.8249   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4682    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2846   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.2189   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.7862   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.2669   -3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    2.2330   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.3982   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.1514   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    2.5579   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.1016   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.5338   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.0586   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    2.0382   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884    1.0574   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    2.7216    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319    3.5619   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    4.4553   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    4.6963    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9788    4.4956   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9268    2.8924   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1618    3.6859    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7199    2.9923    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0676    1.4364    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2648    1.2671    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8742    0.9103   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4235   -0.3889    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668    0.1727    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8584    1.5020    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1384   -0.5403    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0065   -0.1168   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698   -1.8375   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0796   -2.5377   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5176   -2.4198    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8855   -1.7909    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4938   -4.4792    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9127   -4.1562    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -4.0818   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -4.5950    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.8455    1.2269 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 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
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 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
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 24 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
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 42112  1  0
M  END

  Mrv1652307191823432D          

 42 41  0  0  0  0            999 V2000
  -11.7887   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9308   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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  2  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
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242173

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+

> <INCHI_KEY>
YEJYLHKQOBOSCP-ISLYRVAYSA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.962

> <EXACT_MASS>
594.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.9700895749611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
12.530309455333331

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
178.01749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242173
     RDKit          3D
Diacylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   15.3097   -1.3793   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -2.4793   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435   -2.1168   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   -1.9576   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -1.6092    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730   -0.3280   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229    0.1389    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    0.3725    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    0.8318    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.2054    2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.6161    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.4453    2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.0324    3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.0319    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.2374    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.3760    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.0965   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8244   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.8303    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.5012   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.3306   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.6747   -3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.4784   -3.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.4657   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.3408   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.8597   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.3509   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.7044   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    0.9137   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    1.7435   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    2.9184   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    3.8627   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    3.5205   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187    2.9709    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218    1.5936    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8793    0.5917    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475    0.5331    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0562   -0.4541    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4779   -1.8363    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4984   -2.4144    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -3.8145    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -3.8123    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744   -1.4572   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320   -0.4172   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -1.5150   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000   -3.4125   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -2.6623   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -1.1682   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -2.9572   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888   -2.9342   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648   -1.2126   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -2.4513   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -1.5772    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5407   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987    0.4790   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    1.0935   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.6127   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -0.5218    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    1.1860    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    1.7403    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -0.7223    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.5968    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    0.7212    4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.2864    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -0.9252    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.1058    4.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9942    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.0606    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8687    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3751    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.1342    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -2.1201    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.8249   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4682    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2846   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.2189   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.7862   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.2669   -3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    2.2330   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.3982   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.1514   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    2.5579   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.1016   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.5338   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.0586   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    2.0382   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884    1.0574   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    2.7216    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319    3.5619   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    4.4553   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    4.6963    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9788    4.4956   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9268    2.8924   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1618    3.6859    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7199    2.9923    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0676    1.4364    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2648    1.2671    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8742    0.9103   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4235   -0.3889    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668    0.1727    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8584    1.5020    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1384   -0.5403    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0065   -0.1168   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698   -1.8375   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0796   -2.5377   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5176   -2.4198    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8855   -1.7909    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4938   -4.4792    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9127   -4.1562    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -4.0818   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -4.5950    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.8455    1.2269 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 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
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 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
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 24 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
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 42112  1  0
M  END

HEADER    PROTEIN                                 19-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-18         0                                  
HETATM    1  C   UNK     0     -22.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.672  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.338  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.005  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.671  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.337  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.670  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.336  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.003  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.335  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.334  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.667  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.001  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.334  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.668  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.668  -1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.002  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.669  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.003  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.336  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.670  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.004  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.337  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.671  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.005  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.005  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.338  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.338   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.672   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.672   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.006   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.006   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   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   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0242173
HETATM    1  C1  UNL     1      15.310  -1.379  -2.130  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.323  -2.479  -2.475  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.944  -2.117  -1.938  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.000  -1.958  -0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.644  -1.609   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.173  -0.328  -0.488  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.823   0.139   0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.817   0.372   1.502  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.456   0.832   1.890  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.679   0.205   2.738  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.320   0.616   3.163  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.265  -0.445   2.837  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.909  -0.032   3.301  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.880  -1.032   2.970  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.323  -1.237   1.648  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.049  -1.376   0.392  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.613  -0.096  -0.152  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.437   0.824  -0.386  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.320   1.830   0.330  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.553   0.501  -1.374  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.413   1.331  -1.634  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.412   1.675  -3.088  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.666   2.478  -3.440  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.840   0.466  -1.377  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.955   1.341  -1.619  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.257   0.860  -1.452  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.363  -0.351  -1.095  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.470   1.704  -1.673  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.697   0.914  -1.357  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.960   1.743  -1.550  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.897   2.918  -0.647  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.012   3.863  -0.603  1.00  0.00           C  
HETATM   33  C28 UNL     1      -9.379   3.520  -0.202  1.00  0.00           C  
HETATM   34  C29 UNL     1      -9.619   2.971   1.149  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.122   1.594   1.347  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.879   0.592   0.482  1.00  0.00           C  
HETATM   37  C32 UNL     1     -11.347   0.533   0.883  1.00  0.00           C  
HETATM   38  C33 UNL     1     -12.056  -0.454   0.013  1.00  0.00           C  
HETATM   39  C34 UNL     1     -11.478  -1.836   0.096  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.498  -2.414   1.485  1.00  0.00           C  
HETATM   41  C36 UNL     1     -10.904  -3.814   1.506  1.00  0.00           C  
HETATM   42  C37 UNL     1      -9.482  -3.812   1.027  1.00  0.00           C  
HETATM   43  H1  UNL     1      15.574  -1.457  -1.075  1.00  0.00           H  
HETATM   44  H2  UNL     1      14.832  -0.417  -2.415  1.00  0.00           H  
HETATM   45  H3  UNL     1      16.241  -1.515  -2.723  1.00  0.00           H  
HETATM   46  H4  UNL     1      14.700  -3.412  -2.032  1.00  0.00           H  
HETATM   47  H5  UNL     1      14.220  -2.662  -3.553  1.00  0.00           H  
HETATM   48  H6  UNL     1      12.661  -1.168  -2.473  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.275  -2.957  -2.185  1.00  0.00           H  
HETATM   50  H8  UNL     1      13.389  -2.934  -0.051  1.00  0.00           H  
HETATM   51  H9  UNL     1      13.765  -1.213  -0.130  1.00  0.00           H  
HETATM   52  H10 UNL     1      10.934  -2.451  -0.074  1.00  0.00           H  
HETATM   53  H11 UNL     1      11.765  -1.577   1.209  1.00  0.00           H  
HETATM   54  H12 UNL     1      10.994  -0.541  -1.586  1.00  0.00           H  
HETATM   55  H13 UNL     1      11.899   0.479  -0.434  1.00  0.00           H  
HETATM   56  H14 UNL     1       9.619   1.094  -0.485  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.075  -0.613  -0.300  1.00  0.00           H  
HETATM   58  H16 UNL     1      10.134  -0.522   2.077  1.00  0.00           H  
HETATM   59  H17 UNL     1      10.514   1.186   1.785  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.085   1.740   1.443  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.097  -0.722   3.172  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.068   1.597   2.694  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.322   0.721   4.264  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.559  -1.286   3.585  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.374  -0.925   1.886  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.903   0.106   4.426  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.674   0.994   2.927  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.206  -2.061   3.426  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.950  -0.869   3.664  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.541  -0.375   1.512  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.580  -2.134   1.753  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.890  -2.120   0.427  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.361  -1.825  -0.394  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.299   0.468   0.459  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.014  -0.285  -1.183  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.374   2.219  -1.005  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.393   0.786  -3.746  1.00  0.00           H  
HETATM   78  H36 UNL     1       1.322   2.267  -3.379  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.005   2.233  -4.337  1.00  0.00           H  
HETATM   80  H38 UNL     1      -0.867  -0.398  -2.046  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.862   0.151  -0.334  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.345   2.558  -0.959  1.00  0.00           H  
HETATM   83  H41 UNL     1      -4.544   2.102  -2.684  1.00  0.00           H  
HETATM   84  H42 UNL     1      -5.692   0.534  -0.295  1.00  0.00           H  
HETATM   85  H43 UNL     1      -5.779   0.059  -2.073  1.00  0.00           H  
HETATM   86  H44 UNL     1      -6.937   2.038  -2.629  1.00  0.00           H  
HETATM   87  H45 UNL     1      -7.788   1.057  -1.443  1.00  0.00           H  
HETATM   88  H46 UNL     1      -6.413   2.722   0.345  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.032   3.562  -1.133  1.00  0.00           H  
HETATM   90  H48 UNL     1      -8.036   4.455  -1.582  1.00  0.00           H  
HETATM   91  H49 UNL     1      -7.679   4.696   0.122  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.979   4.496  -0.246  1.00  0.00           H  
HETATM   93  H51 UNL     1      -9.927   2.892  -0.960  1.00  0.00           H  
HETATM   94  H52 UNL     1      -9.162   3.686   1.908  1.00  0.00           H  
HETATM   95  H53 UNL     1     -10.720   2.992   1.408  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.068   1.436   1.137  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.265   1.267   2.415  1.00  0.00           H  
HETATM   98  H56 UNL     1      -9.874   0.910  -0.571  1.00  0.00           H  
HETATM   99  H57 UNL     1      -9.423  -0.389   0.625  1.00  0.00           H  
HETATM  100  H58 UNL     1     -11.367   0.173   1.940  1.00  0.00           H  
HETATM  101  H59 UNL     1     -11.858   1.502   0.816  1.00  0.00           H  
HETATM  102  H60 UNL     1     -13.138  -0.540   0.284  1.00  0.00           H  
HETATM  103  H61 UNL     1     -12.006  -0.117  -1.032  1.00  0.00           H  
HETATM  104  H62 UNL     1     -10.470  -1.838  -0.329  1.00  0.00           H  
HETATM  105  H63 UNL     1     -12.080  -2.538  -0.538  1.00  0.00           H  
HETATM  106  H64 UNL     1     -12.518  -2.420   1.903  1.00  0.00           H  
HETATM  107  H65 UNL     1     -10.885  -1.791   2.184  1.00  0.00           H  
HETATM  108  H66 UNL     1     -11.494  -4.479   0.846  1.00  0.00           H  
HETATM  109  H67 UNL     1     -10.913  -4.156   2.569  1.00  0.00           H  
HETATM  110  H68 UNL     1      -9.394  -4.082  -0.046  1.00  0.00           H  
HETATM  111  H69 UNL     1      -8.907  -4.595   1.589  1.00  0.00           H  
HETATM  112  H70 UNL     1      -8.952  -2.845   1.227  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   10   60
CONECT   10   11   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   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24   76
CONECT   22   23   77   78
CONECT   23   79
CONECT   24   25   80   81
CONECT   25   26
CONECT   26   27   27   28
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   41  106  107
CONECT   41   42  108  109
CONECT   42  110  111  112
END

HMDB0242173
     RDKit          3D
Diacylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   15.3097   -1.3793   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -2.4793   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435   -2.1168   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   -1.9576   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -1.6092    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730   -0.3280   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229    0.1389    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    0.3725    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    0.8318    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.2054    2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.6161    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.4453    2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.0324    3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.0319    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.2374    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.3760    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.0965   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8244   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.8303    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.5012   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.3306   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.6747   -3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.4784   -3.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.4657   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.3408   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.8597   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.3509   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.7044   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    0.9137   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    1.7435   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    2.9184   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    3.8627   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    3.5205   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187    2.9709    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218    1.5936    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8793    0.5917    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475    0.5331    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0562   -0.4541    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4779   -1.8363    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4984   -2.4144    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -3.8145    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -3.8123    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744   -1.4572   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320   -0.4172   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -1.5150   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000   -3.4125   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -2.6623   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -1.1682   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -2.9572   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888   -2.9342   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648   -1.2126   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -2.4513   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -1.5772    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5407   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987    0.4790   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    1.0935   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.6127   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -0.5218    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    1.1860    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    1.7403    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -0.7223    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.5968    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    0.7212    4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.2864    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -0.9252    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.1058    4.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.9942    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.0606    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8687    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3751    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.1342    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -2.1201    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.8249   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4682    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2846   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.2189   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.7862   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.2669   -3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    2.2330   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.3982   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.1514   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    2.5579   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.1016   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.5338   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.0586   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    2.0382   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884    1.0574   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    2.7216    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319    3.5619   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    4.4553   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    4.6963    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9788    4.4956   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9268    2.8924   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1618    3.6859    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7199    2.9923    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0676    1.4364    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2648    1.2671    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8742    0.9103   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4235   -0.3889    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668    0.1727    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8584    1.5020    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1384   -0.5403    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0065   -0.1168   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698   -1.8375   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0796   -2.5377   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5176   -2.4198    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8855   -1.7909    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4938   -4.4792    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9127   -4.1562    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -4.0818   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -4.5950    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.8455    1.2269 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 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
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 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
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 24 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
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 42112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diglycerides	MeSH
Diacylglycerols	MeSH

Chemical Formula

C₃₇H₇₀O₅

Average Molecular Weight

594.962

Monoisotopic Molecular Weight

594.522325354

IUPAC Name

1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate

Traditional Name

1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+

InChI Key

YEJYLHKQOBOSCP-ISLYRVAYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0242173)

Food

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Process

Naturally occurring process

Biological process

Biochemical pathway

Protein pathway

T cell receptor signaling pathway (PathBank: SMP0120959)
BCR Signaling Pathway (PathBank: SMP0120964)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.1	ALOGPS
logP	12.53	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	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	35	ChemAxon
Refractivity	178.02 m³·mol⁻¹	ChemAxon
Polarizability	78.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.389	30932474
DeepCCS	[M-H]-	251.705	30932474
DeepCCS	[M-2H]-	286.321	30932474
DeepCCS	[M+Na]+	261.551	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diacylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC	3765.0	Standard polar	33892256
Diacylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC	3882.6	Standard non polar	33892256
Diacylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC	4226.4	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 - Diacylglycerol 10V, Positive-QTOF	splash10-014i-0000009000-d1dcc3e98924441c6a0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacylglycerol 20V, Positive-QTOF	splash10-014i-0000009000-d1dcc3e98924441c6a0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacylglycerol 40V, Positive-QTOF	splash10-03e0-0009000000-2644e1602218313af4fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacylglycerol 10V, Positive-QTOF	splash10-03di-0000009000-665e2e7dfdb7932c6210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacylglycerol 20V, Positive-QTOF	splash10-03g0-0009030000-c4d90eec24d38a397f26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacylglycerol 40V, Positive-QTOF	splash10-03dr-0009013000-61d3d6ba131e45169e17	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4783797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diglyceride

METLIN ID

Not Available

PubChem Compound

6026790

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Only showing the first 10 proteins. There are 156 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2

General function:: Involved in phosphoinositide phospholipase C activity
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:: PLCG2
Uniprot ID:: P16885
Molecular weight:: 147868.67

Enzyme Details

10. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Only showing the first 10 proteins. There are 156 proteins in total.

Show all enzymes and transporters

Showing metabocard for Diacylglycerol (HMDB0242173)

MOL for HMDB0242173 (Diacylglycerol)

3D MOL for HMDB0242173 (Diacylglycerol)

3D SDF for HMDB0242173 (Diacylglycerol)

3D-SDF for HMDB0242173 (Diacylglycerol)

PDB for HMDB0242173 (Diacylglycerol)

3D PDB for HMDB0242173 (Diacylglycerol)

SMILES for HMDB0242173 (Diacylglycerol)

INCHI for HMDB0242173 (Diacylglycerol)

Structure for HMDB0242173 (Diacylglycerol)

3D Structure for HMDB0242173 (Diacylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes