NP-MRD: Showing NP-Card for (2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate (NP0295256)

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Record Information

Version

2.0

Created at

2022-09-10 04:09:15 UTC

Updated at

2022-09-10 04:09:15 UTC

NP-MRD ID

NP0295256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate

Description

DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0), Also known as diacylglycerol(16:0/20:4) Or DAG(16:0/20:4), Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Is considered to be a diradylglycerol lipid molecule. DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Participates in a number of enzymatic reactions. In particular, CDP-ethanolamine and DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Can be converted into cytidine monophosphate and PE(16:0/20:4(5Z,8Z,11Z,14Z)); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In addition, CDP-choline and DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Can be converted into cytidine monophosphate and PC(16:0/20:4(5Z,8Z,11Z,14Z)); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In humans, DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0) Is involved in phosphatidylcholine biosynthesis. (2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate is found in Trypanosoma brucei. A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231221052D          

 45 44  0  0  1  0            999 V2000
   22.6840   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -4.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3338   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6587   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4821   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5140   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6574   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8008   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2297   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9085   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0519   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4808   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1953   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9098   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6243   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0532   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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  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  5  1  0  0  0  0
 23 24  2  0  0  0  0
 25 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  2  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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  6  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

     RDKit          3D

112111  0  0  0  0  0  0  0  0999 V2000
   10.6354   -5.3310    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046   -3.8112    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052   -3.1045    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3544   -1.6504    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9934   -0.8580    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -0.9221    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    0.1521   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939    1.5067    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    2.4536   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223    3.5186   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    3.9655   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348    4.0696   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    3.4612   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    2.5409   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.2040   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.6650   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.3553   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.5893   -2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.4247   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.8108   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.3281   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    1.5111   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.1096   -0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1088    2.0217    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.3192   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    1.0775   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    0.7946   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -0.2900   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.1776   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -0.2654   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -1.4137    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   -1.5340    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940   -0.5483    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    0.8537    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1372    1.2292    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5192    0.9279    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6564    1.3993    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0807    1.0585    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -0.2001    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0022   -1.5081    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5637   -2.1223    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7458   -2.2148    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3179   -2.8547   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5212   -2.9256   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829   -5.9201    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966   -5.6099    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638   -5.5108    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.4852    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -3.7305    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -3.4270    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426   -3.5531    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -1.2472    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7785   -1.2986    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458   -1.3439    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1818    0.1621    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -1.8483   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -0.0336   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    1.5368    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100    1.7822    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.1817   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9199    4.1709   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921    3.5505   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199    5.0780   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    4.7482   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    3.6403   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    2.9546   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    2.3482   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532    0.5948   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.3478   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.3704   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    1.4511   -4.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.3865   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.3721   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    2.4230   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.5404   -3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.0733   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.0453    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.6850    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    3.4864   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.2994   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    2.0703   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    0.7033    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -0.3829   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -2.3461    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.5399    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -1.7484    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841   -2.5314    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868   -0.4793    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2195   -0.9056    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374    1.5004    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    1.3134    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4179    0.9724   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305    2.3964    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    1.5515   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6517   -0.0907   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5846    1.1812    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6969    2.5809    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3466    1.4490    3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9463    1.8343    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7169   -0.3045    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9423    0.0213    3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7777   -2.2878    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2202   -1.6180    3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6619   -1.7673    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2854   -3.2246    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2204   -1.2381    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4976   -2.8828    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4727   -2.3124   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9597   -3.8905   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8355   -1.9144   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231221052D          

 45 44  0  0  1  0            999 V2000
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   13.5140   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6243   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0532   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
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 22 23  1  0  0  0  0
 23  5  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  6  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1

> <INCHI_KEY>
YJEMDFYSDGNQNM-NDUZERMISA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3729822674758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.56930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      42.343  -8.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.083  -9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.823  -8.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.604  -9.096   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.563  -9.096   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.100 -10.551   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      42.181 -10.606   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      17.224  -9.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.558  -8.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.891  -9.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.225  -8.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.559  -9.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.892  -8.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.226  -9.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.560  -8.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.893  -9.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.227  -8.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.561  -9.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.894  -8.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.228  -9.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.562  -8.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.895  -9.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.229  -8.326   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      37.229  -6.786   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.426 -10.551   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.760 -11.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.094 -10.551   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.427 -11.321   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.761 -10.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.095 -11.321   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.428 -11.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.762 -10.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.096 -11.321   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.429 -11.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.763 -10.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.097 -11.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.430 -11.321   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.764 -10.551   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.098 -11.321   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.432 -11.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.765 -10.551   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.099 -11.321   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.433 -10.551   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.766 -11.321   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.766 -12.861   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   23                                                       
CONECT    6    2   44                                                       
CONECT    7    2                                                            
CONECT    8    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                                                       
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    5   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   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   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    6   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-Hydroxy-3-(palmitoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	ChEBI
1,2-DG 16:0/20:4(omega-6)	ChEBI
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	ChEBI
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	ChEBI
DAG(16:0/20:4)	ChEBI
DAG(16:0/20:4N6)	ChEBI
DAG(16:0/20:4OMEGA6)	ChEBI
DAG(36:4)	ChEBI
DG(16:0/20:4)	ChEBI
DG(16:0/20:4/0:0)	ChEBI
DG(16:0/20:4N6)	ChEBI
DG(16:0/20:4OMEGA6)	ChEBI
DG(36:4)	ChEBI
Diacylglycerol(16:0/20:4)	ChEBI
Diacylglycerol(16:0/20:4n6)	ChEBI
Diacylglycerol(16:0/20:4omega6)	ChEBI
Diacylglycerol(36:4)	ChEBI
(2S)-1-Hydroxy-3-(palmitoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid	Generator
1-Palmitoyl-2-arachidonoyl-sn-glycerol	HMDB
DAG(16:0/20:4W6)	HMDB
DG(16:0/20:4W6)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(16:0/20:4W6)	HMDB
Diglyceride	HMDB
DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0)	Lipid Annotator, ChEBI

Chemical Formula

C₃₉H₆₈O₅

Average Mass

616.9542 Da

Monoisotopic Mass

616.50668 Da

IUPAC Name

(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1

InChI Key

YJEMDFYSDGNQNM-NDUZERMISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

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

1,2-diacyl-sn-glycerol (CHEBI:77096 )
Diacylglycerols (LMGL02010070 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.87	ALOGPS
logP	12.33	ChemAxon
logS	-7.6	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	34	ChemAxon
Refractivity	190.57 m³·mol⁻¹	ChemAxon
Polarizability	78.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0007112

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024306

KNApSAcK ID

Not Available

Chemspider ID

7822686

KEGG Compound ID

C00165

BioCyc ID

DIACYLGLYCEROL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543736

PDB ID

Not Available

ChEBI ID

77096

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate (NP0295256)

MOL for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

3D MOL for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

3D SDF for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

3D-SDF for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

PDB for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

3D PDB for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

SMILES for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

INCHI for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

Structure for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)

3D Structure for NP0295256 ((2s)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoate)