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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 08:57:55 UTC

Update Date

2022-11-30 20:08:13 UTC

HMDB ID

HMDB0292659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2)

Description

CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-1 position and one chain of Prostaglandin E2 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309172110582D          

 77 79  0  0  1  0            999 V2000
   -3.3444    8.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    7.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    8.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    8.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    6.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    6.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    7.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    6.4512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0331    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    7.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0288    6.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    6.2871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    7.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    6.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    5.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    4.6884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    4.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    5.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    3.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0217    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    0.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   -4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    5.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598    4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    4.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6136    4.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.9299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6607    2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    6.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0836    7.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    5.6991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3382    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  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
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 11 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 64 76  1  0  0  0  0
 76 77  1  1  0  0  0
M  END

HMDB0292659
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2)
158160  0  0  0  0  0  0  0  0999 V2000
   16.5746    2.7871   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375    1.6988   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773    1.9951   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    1.1948   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2395   -0.1228   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6885   -1.1615   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8959   -1.9903    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -1.9849    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876   -1.7330    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9977   -0.7383    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6298    0.3108    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488    1.6451    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    2.6568    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.5722    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679    2.8994    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    2.1716    3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    0.8012    2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.7852    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.4901    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.1233    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.2676   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.3328   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.4450   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.2008   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.0797   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.5395   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8166    0.4408    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.6425    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.5715    0.5614 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2988    0.7610   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.6337   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.5231    1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.7767    2.0093 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1009    2.0603    3.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.0984    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    2.2508    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    1.8160    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    1.1433    0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6708    0.0437    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.6482   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0990   -0.1575   -2.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701   -0.6069   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -0.1991   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    0.6783   -4.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    1.1369   -6.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.0952   -3.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.6872   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.0793   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -2.1641   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7649   -2.4084   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -3.7386   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -3.9088   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -2.8234   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -3.3935   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.7415    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.6004    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -3.1683    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.8630    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.7184    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -2.9121    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -3.0906    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5034   -2.5177    0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4711   -3.4984    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8614   -1.2965    1.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0610   -0.6052    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6909   -0.7712    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9082    0.0171   -0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2940   -0.1369   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309172110582D          

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    5.6193    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    6.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0836    7.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    5.6991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3382    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0292659

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-49(61)70-38-42-39-71-76(66,67)75-77(68,69)72-40-47-52(64)51(63)43(34-33-41(58)29-25-6-4-2)45(59)37-46(60)44(30-26-23-24-28-32-50(62)73-42)53(74-47)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,21-23,26,33-36,41-45,47,51-53,58-59,63-64H,3-4,6,8,11,14,17,20,24-25,27-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t41-,42+,43-,44-,45+,47+,51-,52+,53+/m0/s1

> <INCHI_KEY>
URCPGBRTHGOKNL-KXAVKJHUSA-N

> <FORMULA>
C54H81N3O18P2

> <MOLECULAR_WEIGHT>
1122.193

> <EXACT_MASS>
1121.499036776

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
116.08161620385256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.770507929269872

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271899923946114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697147678387127

> <JCHEM_PKA_STRONGEST_BASIC>
0.3038794608558407

> <JCHEM_POLAR_SURFACE_AREA>
320.8

> <JCHEM_REFRACTIVITY>
296.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0292659
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2)
158160  0  0  0  0  0  0  0  0999 V2000
   16.5746    2.7871   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375    1.6988   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773    1.9951   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    1.1948   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2395   -0.1228   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6885   -1.1615   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8959   -1.9903    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -1.9849    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876   -1.7330    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9977   -0.7383    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6298    0.3108    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488    1.6451    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    2.6568    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.5722    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679    2.8994    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    2.1716    3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    0.8012    2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.7852    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.4901    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.1233    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.2676   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.3328   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.4450   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.2008   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.0797   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.5395   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8166    0.4408    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.6425    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.5715    0.5614 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2988    0.7610   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.6337   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.5231    1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.7767    2.0093 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1009    2.0603    3.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.0984    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    2.2508    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    1.8160    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    1.1433    0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6708    0.0437    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.6482   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0990   -0.1575   -2.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701   -0.6069   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -0.1991   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    0.6783   -4.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    1.1369   -6.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.0952   -3.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.6872   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.0793   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -2.1641   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7649   -2.4084   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -3.7386   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -3.9088   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -2.8234   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -3.3935   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.7415    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.6004    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -3.1683    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.8630    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.7184    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -2.9121    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -3.0906    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5034   -2.5177    0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4711   -3.4984    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8614   -1.2965    1.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0610   -0.6052    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6909   -0.7712    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9082    0.0171   -0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2940   -0.1369   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0481   -0.2705    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2307    0.5659    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9505    2.0338    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5600    2.5137    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2850    4.0005    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -0.4002    1.9434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7477   -0.0571    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485    0.8827    1.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6921    1.0770    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9193    2.4738   -4.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0765    3.7324   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4838    2.9318   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1590    1.8646   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9105    0.7206   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326    2.9524   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2704    1.4454    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1327   -0.0364   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6239   -0.3646   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7930   -1.2183   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3859   -2.7075    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -1.4636   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728   -3.0980    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069   -2.4588    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.6425    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    0.1065   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    0.1696    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1302    1.7571    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    3.6301    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639    3.4401    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    1.7017    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873    3.9173    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431    2.5211    3.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    0.0750    3.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.4968    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    1.0473    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.4962    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    0.2644    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.8718   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -1.9908    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -1.6763   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.5991   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.0069   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.3446   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2446    1.4028    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    3.1567   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -0.1755    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    2.6517    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    1.1017    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    1.8683   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4052   -0.4746   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602   -1.2988   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5599   -0.5623   -5.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    0.7261   -6.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.9048   -6.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210   -2.6030   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.5950   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -2.3320   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -4.5742   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3828   -2.2781    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.0479   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -4.5101   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -3.2014   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -3.4433    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.7927    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -2.8300    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244   -4.2200    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142   -2.4114   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643   -4.2688    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1692   -1.7427    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4858    0.1505    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327   -1.4835   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6505    1.1043   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4808   -0.2980   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7954   -0.0276    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3601   -1.3316    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4934    0.2777   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1146    0.3846    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2045    2.3903   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9163    2.5407   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4318    2.2912    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6517    1.9935    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8190    4.2384    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2134    4.5943    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5094    4.2751    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161   -0.8798    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7045    0.0258    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.7723    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986    2.0170   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 36 37  1  0
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 38 39  1  0
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 77158  1  0
M  END

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0      -6.243  15.767   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.960  14.812   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.544  15.418   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.311  14.495   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.491  15.886   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.494  12.966   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.910  12.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.143  13.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.262  12.042   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.062  13.096   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.536  13.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.921  11.900   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.747  12.375   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       5.192  11.736   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       5.667  13.351   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.709  12.430   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.956  10.330   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       5.875   8.752   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       7.460   8.319   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.365   9.529   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.352   7.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.452   5.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.982   5.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.774   3.627   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.481   2.751   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.568   1.499   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.187   1.420   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.073   0.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.806  -1.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.714  -2.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.474  -3.916   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.014  -3.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.805  -2.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.345  -2.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.093  -3.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.302  -5.311   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.050  -6.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.590  -6.682   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.338  -8.028   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.878  -8.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.670  -6.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.209  -6.756   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.001  -5.435   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.252  -4.089   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.044  -2.768   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.295  -1.422   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.755  -1.397   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.007  -0.051   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.802   4.259   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.527   3.319   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.264   1.721   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.930   2.687   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.262   3.538   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.175   4.851   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.579   6.407   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.487   7.994   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.199   9.570   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.942  10.581   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.045   9.277   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.310   7.777   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.100   8.024   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.469   7.941   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.306   6.774   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.334   9.190   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.012   7.670   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.361   5.893   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.383   5.469   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.967   3.894   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       7.254   5.409   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.021   5.151   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.489   6.050   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.931   5.469   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.144   6.419   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.748  12.322   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       3.889  13.705   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.976  10.638   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       4.365  10.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   74                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   23   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    9   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   76                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   11   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   64   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

COMPND    HMDB0292659
HETATM    1  C1  UNL     1      16.575   2.787  -3.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.037   1.699  -2.596  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.477   1.995  -1.284  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.680   1.195  -0.644  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.240  -0.123  -1.173  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.689  -1.162  -0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.896  -1.990   0.397  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.432  -1.985   0.234  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.788  -1.733   1.537  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.998  -0.738   1.804  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.630   0.311   0.790  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.049   1.645   1.229  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.244   2.657   1.395  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.793   2.572   1.154  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.068   2.899   2.397  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.228   2.172   3.068  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.856   0.801   2.636  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.412   0.785   2.402  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.832   0.490   1.281  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.596   0.123   0.071  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.220  -1.268  -0.344  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.786  -1.333  -0.694  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.185  -2.445  -0.796  1.00  0.00           O  
HETATM   24  O2  UNL     1       4.067  -0.201  -0.923  1.00  0.00           O  
HETATM   25  C23 UNL     1       2.722  -0.080  -1.260  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.749  -0.539  -0.218  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.817   0.441   0.955  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.550   0.642   1.502  1.00  0.00           O  
HETATM   29  P1  UNL     1      -0.466   1.572   0.561  1.00  0.00           P  
HETATM   30  O4  UNL     1      -1.299   0.761  -0.413  1.00  0.00           O  
HETATM   31  O5  UNL     1       0.501   2.634  -0.359  1.00  0.00           O  
HETATM   32  O6  UNL     1      -1.457   2.523   1.524  1.00  0.00           O  
HETATM   33  P2  UNL     1      -2.868   1.777   2.009  1.00  0.00           P  
HETATM   34  O7  UNL     1      -3.101   2.060   3.476  1.00  0.00           O  
HETATM   35  O8  UNL     1      -2.657   0.098   1.866  1.00  0.00           O  
HETATM   36  O9  UNL     1      -4.202   2.251   1.096  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.400   1.816   1.591  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.290   1.143   0.540  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.671   0.044   0.029  1.00  0.00           O  
HETATM   40  C28 UNL     1      -6.295  -0.648  -0.956  1.00  0.00           C  
HETATM   41  N1  UNL     1      -6.099  -0.157  -2.306  1.00  0.00           N  
HETATM   42  C29 UNL     1      -6.970  -0.607  -3.249  1.00  0.00           C  
HETATM   43  C30 UNL     1      -6.867  -0.199  -4.556  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.860   0.678  -4.897  1.00  0.00           C  
HETATM   45  N2  UNL     1      -5.711   1.137  -6.259  1.00  0.00           N  
HETATM   46  N3  UNL     1      -5.023   1.095  -3.933  1.00  0.00           N  
HETATM   47  C32 UNL     1      -5.135   0.687  -2.655  1.00  0.00           C  
HETATM   48  O11 UNL     1      -4.349   1.079  -1.753  1.00  0.00           O  
HETATM   49  C33 UNL     1      -6.032  -2.164  -0.913  1.00  0.00           C  
HETATM   50  C34 UNL     1      -4.765  -2.408  -1.679  1.00  0.00           C  
HETATM   51  C35 UNL     1      -4.149  -3.739  -1.363  1.00  0.00           C  
HETATM   52  C36 UNL     1      -2.847  -3.909  -1.190  1.00  0.00           C  
HETATM   53  C37 UNL     1      -1.935  -2.823  -0.731  1.00  0.00           C  
HETATM   54  C38 UNL     1      -0.637  -3.393  -0.217  1.00  0.00           C  
HETATM   55  C39 UNL     1      -0.173  -2.741   1.070  1.00  0.00           C  
HETATM   56  C40 UNL     1       1.305  -2.600   1.112  1.00  0.00           C  
HETATM   57  O12 UNL     1       1.936  -3.168   2.055  1.00  0.00           O  
HETATM   58  O13 UNL     1       1.923  -1.863   0.130  1.00  0.00           O  
HETATM   59  C41 UNL     1      -6.030  -2.718   0.435  1.00  0.00           C  
HETATM   60  O14 UNL     1      -4.927  -2.912   0.975  1.00  0.00           O  
HETATM   61  C42 UNL     1      -7.185  -3.091   1.267  1.00  0.00           C  
HETATM   62  C43 UNL     1      -8.503  -2.518   0.838  1.00  0.00           C  
HETATM   63  O15 UNL     1      -9.471  -3.498   1.184  1.00  0.00           O  
HETATM   64  C44 UNL     1      -8.861  -1.297   1.657  1.00  0.00           C  
HETATM   65  C45 UNL     1     -10.061  -0.605   1.177  1.00  0.00           C  
HETATM   66  C46 UNL     1     -10.691  -0.771   0.044  1.00  0.00           C  
HETATM   67  C47 UNL     1     -11.908   0.017  -0.296  1.00  0.00           C  
HETATM   68  O16 UNL     1     -12.294  -0.137  -1.610  1.00  0.00           O  
HETATM   69  C48 UNL     1     -13.048  -0.271   0.653  1.00  0.00           C  
HETATM   70  C49 UNL     1     -14.231   0.566   0.236  1.00  0.00           C  
HETATM   71  C50 UNL     1     -13.950   2.034   0.264  1.00  0.00           C  
HETATM   72  C51 UNL     1     -13.560   2.514   1.646  1.00  0.00           C  
HETATM   73  C52 UNL     1     -13.285   4.000   1.629  1.00  0.00           C  
HETATM   74  C53 UNL     1      -7.714  -0.400   1.943  1.00  0.00           C  
HETATM   75  O17 UNL     1      -7.748  -0.057   3.325  1.00  0.00           O  
HETATM   76  C54 UNL     1      -7.649   0.883   1.187  1.00  0.00           C  
HETATM   77  O18 UNL     1      -8.692   1.077   0.279  1.00  0.00           O  
HETATM   78  H1  UNL     1      16.919   2.474  -4.581  1.00  0.00           H  
HETATM   79  H2  UNL     1      17.076   3.732  -3.327  1.00  0.00           H  
HETATM   80  H3  UNL     1      15.484   2.932  -3.535  1.00  0.00           H  
HETATM   81  H4  UNL     1      18.159   1.865  -2.536  1.00  0.00           H  
HETATM   82  H5  UNL     1      16.911   0.721  -3.017  1.00  0.00           H  
HETATM   83  H6  UNL     1      16.733   2.952  -0.781  1.00  0.00           H  
HETATM   84  H7  UNL     1      15.270   1.445   0.350  1.00  0.00           H  
HETATM   85  H8  UNL     1      14.133  -0.036  -1.276  1.00  0.00           H  
HETATM   86  H9  UNL     1      15.624  -0.365  -2.170  1.00  0.00           H  
HETATM   87  H10 UNL     1      16.793  -1.218  -0.064  1.00  0.00           H  
HETATM   88  H11 UNL     1      15.386  -2.708   1.067  1.00  0.00           H  
HETATM   89  H12 UNL     1      13.061  -1.464  -0.623  1.00  0.00           H  
HETATM   90  H13 UNL     1      13.173  -3.098   0.023  1.00  0.00           H  
HETATM   91  H14 UNL     1      13.007  -2.459   2.335  1.00  0.00           H  
HETATM   92  H15 UNL     1      11.572  -0.643   2.804  1.00  0.00           H  
HETATM   93  H16 UNL     1      12.071   0.106  -0.198  1.00  0.00           H  
HETATM   94  H17 UNL     1      10.538   0.170   0.647  1.00  0.00           H  
HETATM   95  H18 UNL     1      13.130   1.757   1.420  1.00  0.00           H  
HETATM   96  H19 UNL     1      11.678   3.630   1.737  1.00  0.00           H  
HETATM   97  H20 UNL     1       9.564   3.440   0.423  1.00  0.00           H  
HETATM   98  H21 UNL     1       9.478   1.702   0.617  1.00  0.00           H  
HETATM   99  H22 UNL     1       9.287   3.917   2.798  1.00  0.00           H  
HETATM  100  H23 UNL     1       7.743   2.521   3.990  1.00  0.00           H  
HETATM  101  H24 UNL     1       8.099   0.075   3.485  1.00  0.00           H  
HETATM  102  H25 UNL     1       8.500   0.497   1.817  1.00  0.00           H  
HETATM  103  H26 UNL     1       5.731   1.047   3.242  1.00  0.00           H  
HETATM  104  H27 UNL     1       4.728   0.496   1.166  1.00  0.00           H  
HETATM  105  H28 UNL     1       7.669   0.264   0.107  1.00  0.00           H  
HETATM  106  H29 UNL     1       6.245   0.872  -0.722  1.00  0.00           H  
HETATM  107  H30 UNL     1       6.361  -1.991   0.513  1.00  0.00           H  
HETATM  108  H31 UNL     1       6.871  -1.676  -1.153  1.00  0.00           H  
HETATM  109  H32 UNL     1       2.507  -0.599  -2.249  1.00  0.00           H  
HETATM  110  H33 UNL     1       2.552   1.007  -1.527  1.00  0.00           H  
HETATM  111  H34 UNL     1       0.720  -0.345  -0.652  1.00  0.00           H  
HETATM  112  H35 UNL     1       2.457  -0.003   1.726  1.00  0.00           H  
HETATM  113  H36 UNL     1       2.245   1.403   0.582  1.00  0.00           H  
HETATM  114  H37 UNL     1      -0.039   3.157  -1.002  1.00  0.00           H  
HETATM  115  H38 UNL     1      -3.103  -0.175   1.022  1.00  0.00           H  
HETATM  116  H39 UNL     1      -6.017   2.652   2.027  1.00  0.00           H  
HETATM  117  H40 UNL     1      -5.270   1.102   2.437  1.00  0.00           H  
HETATM  118  H41 UNL     1      -6.491   1.868  -0.273  1.00  0.00           H  
HETATM  119  H42 UNL     1      -7.405  -0.475  -0.792  1.00  0.00           H  
HETATM  120  H43 UNL     1      -7.760  -1.299  -2.966  1.00  0.00           H  
HETATM  121  H44 UNL     1      -7.560  -0.562  -5.283  1.00  0.00           H  
HETATM  122  H45 UNL     1      -5.012   0.726  -6.914  1.00  0.00           H  
HETATM  123  H46 UNL     1      -6.311   1.905  -6.629  1.00  0.00           H  
HETATM  124  H47 UNL     1      -6.921  -2.603  -1.449  1.00  0.00           H  
HETATM  125  H48 UNL     1      -4.005  -1.595  -1.497  1.00  0.00           H  
HETATM  126  H49 UNL     1      -4.997  -2.332  -2.762  1.00  0.00           H  
HETATM  127  H50 UNL     1      -4.829  -4.574  -1.281  1.00  0.00           H  
HETATM  128  H51 UNL     1      -2.392  -4.874  -1.385  1.00  0.00           H  
HETATM  129  H52 UNL     1      -2.383  -2.278   0.153  1.00  0.00           H  
HETATM  130  H53 UNL     1      -1.789  -2.048  -1.504  1.00  0.00           H  
HETATM  131  H54 UNL     1      -0.672  -4.510  -0.115  1.00  0.00           H  
HETATM  132  H55 UNL     1       0.173  -3.201  -0.971  1.00  0.00           H  
HETATM  133  H56 UNL     1      -0.529  -3.443   1.883  1.00  0.00           H  
HETATM  134  H57 UNL     1      -0.711  -1.793   1.272  1.00  0.00           H  
HETATM  135  H58 UNL     1      -7.044  -2.830   2.338  1.00  0.00           H  
HETATM  136  H59 UNL     1      -7.224  -4.220   1.260  1.00  0.00           H  
HETATM  137  H60 UNL     1      -8.614  -2.411  -0.237  1.00  0.00           H  
HETATM  138  H61 UNL     1      -9.364  -4.269   0.598  1.00  0.00           H  
HETATM  139  H62 UNL     1      -9.169  -1.743   2.661  1.00  0.00           H  
HETATM  140  H63 UNL     1     -10.486   0.150   1.862  1.00  0.00           H  
HETATM  141  H64 UNL     1     -10.333  -1.483  -0.656  1.00  0.00           H  
HETATM  142  H65 UNL     1     -11.650   1.104  -0.165  1.00  0.00           H  
HETATM  143  H66 UNL     1     -11.481  -0.298  -2.172  1.00  0.00           H  
HETATM  144  H67 UNL     1     -12.795  -0.028   1.684  1.00  0.00           H  
HETATM  145  H68 UNL     1     -13.360  -1.332   0.624  1.00  0.00           H  
HETATM  146  H69 UNL     1     -14.493   0.278  -0.799  1.00  0.00           H  
HETATM  147  H70 UNL     1     -15.115   0.385   0.884  1.00  0.00           H  
HETATM  148  H71 UNL     1     -13.204   2.390  -0.449  1.00  0.00           H  
HETATM  149  H72 UNL     1     -14.916   2.541  -0.029  1.00  0.00           H  
HETATM  150  H73 UNL     1     -14.432   2.291   2.311  1.00  0.00           H  
HETATM  151  H74 UNL     1     -12.652   1.993   1.957  1.00  0.00           H  
HETATM  152  H75 UNL     1     -12.819   4.238   0.630  1.00  0.00           H  
HETATM  153  H76 UNL     1     -14.213   4.594   1.731  1.00  0.00           H  
HETATM  154  H77 UNL     1     -12.509   4.275   2.371  1.00  0.00           H  
HETATM  155  H78 UNL     1      -6.716  -0.880   1.842  1.00  0.00           H  
HETATM  156  H79 UNL     1      -8.704   0.026   3.545  1.00  0.00           H  
HETATM  157  H80 UNL     1      -7.769   1.772   1.891  1.00  0.00           H  
HETATM  158  H81 UNL     1      -8.599   2.017  -0.039  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   81   82
CONECT    3    4    4   83
CONECT    4    5   84
CONECT    5    6   85   86
CONECT    6    7    7   87
CONECT    7    8   88
CONECT    8    9   89   90
CONECT    9   10   10   91
CONECT   10   11   92
CONECT   11   12   93   94
CONECT   12   13   13   95
CONECT   13   14   96
CONECT   14   15   97   98
CONECT   15   16   16   99
CONECT   16   17  100
CONECT   17   18  101  102
CONECT   18   19   19  103
CONECT   19   20  104
CONECT   20   21  105  106
CONECT   21   22  107  108
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  109  110
CONECT   26   27   58  111
CONECT   27   28  112  113
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  114
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  115
CONECT   36   37
CONECT   37   38  116  117
CONECT   38   39   76  118
CONECT   39   40
CONECT   40   41   49  119
CONECT   41   42   47
CONECT   42   43   43  120
CONECT   43   44  121
CONECT   44   45   46   46
CONECT   45  122  123
CONECT   46   47
CONECT   47   48   48
CONECT   49   50   59  124
CONECT   50   51  125  126
CONECT   51   52   52  127
CONECT   52   53  128
CONECT   53   54  129  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56   57   57   58
CONECT   59   60   60   61
CONECT   61   62  135  136
CONECT   62   63   64  137
CONECT   63  138
CONECT   64   65   74  139
CONECT   65   66   66  140
CONECT   66   67  141
CONECT   67   68   69  142
CONECT   68  143
CONECT   69   70  144  145
CONECT   70   71  146  147
CONECT   71   72  148  149
CONECT   72   73  150  151
CONECT   73  152  153  154
CONECT   74   75   76  155
CONECT   75  156
CONECT   76   77  157
CONECT   77  158
END

HMDB0292659
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2)
158160  0  0  0  0  0  0  0  0999 V2000
   16.5746    2.7871   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375    1.6988   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773    1.9951   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    1.1948   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2395   -0.1228   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6885   -1.1615   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8959   -1.9903    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -1.9849    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876   -1.7330    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9977   -0.7383    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6298    0.3108    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488    1.6451    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436    2.6568    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.5722    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679    2.8994    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    2.1716    3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    0.8012    2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.7852    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.4901    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.1233    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -1.2676   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.3328   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.4450   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.2008   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.0797   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.5395   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8166    0.4408    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.6425    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.5715    0.5614 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2988    0.7610   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.6337   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.5231    1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.7767    2.0093 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1009    2.0603    3.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.0984    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    2.2508    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    1.8160    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    1.1433    0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6708    0.0437    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.6482   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-4,6,21,23,24-Pentahydroxy-26-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4,6-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (4Z,7Z,10Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid	Generator

Chemical Formula

C₅₄H₈₁N₃O₁₈P₂

Average Molecular Weight

1122.193

Monoisotopic Molecular Weight

1121.499036776

IUPAC Name

[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C54H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-49(61)70-38-42-39-71-76(66,67)75-77(68,69)72-40-47-52(64)51(63)43(34-33-41(58)29-25-6-4-2)45(59)37-46(60)44(30-26-23-24-28-32-50(62)73-42)53(74-47)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,21-23,26,33-36,41-45,47,51-53,58-59,63-64H,3-4,6,8,11,14,17,20,24-25,27-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t41-,42+,43-,44-,45+,47+,51-,52+,53+/m0/s1

InChI Key

URCPGBRTHGOKNL-KXAVKJHUSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	4.37	ALOGPS
logP	6.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	320.8 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	296.92 m³·mol⁻¹	ChemAxon
Polarizability	116.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	324.478	32859911
AllCCS	[M+H-H2O]+	324.982	32859911
AllCCS	[M+Na]+	323.828	32859911
AllCCS	[M+NH4]+	323.978	32859911
AllCCS	[M-H]-	305.021	32859911
AllCCS	[M+Na-2H]-	311.477	32859911
AllCCS	[M+HCOO]-	318.437	32859911
DeepCCS	[M+H]+	317.753	30932474
DeepCCS	[M-H]-	315.427	30932474
DeepCCS	[M-2H]-	348.64	30932474
DeepCCS	[M+Na]+	323.493	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 10V, Positive-QTOF	splash10-0uki-9400000000-f92bc308bb4998958011	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 20V, Positive-QTOF	splash10-0f9l-9200000001-890427f324b0ca21335c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 40V, Positive-QTOF	splash10-0690-5592000100-9a04196655392475ecdc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 10V, Negative-QTOF	splash10-00di-1900000000-438fff0790680bd4b28d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 20V, Negative-QTOF	splash10-0il0-8902000201-04b267e4d1f5f85d550d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) 40V, Negative-QTOF	splash10-03di-9662000300-5b7018b9defbad3d20c5	2021-10-21	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Showing metabocard for CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2) (HMDB0292659)

MOL for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

3D MOL for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

3D SDF for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

3D-SDF for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

PDB for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

3D PDB for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

SMILES for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

INCHI for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

Structure for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

3D Structure for HMDB0292659 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/PGE2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra