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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 06:47:09 UTC

Update Date

2022-11-30 20:08:04 UTC

HMDB ID

HMDB0292367

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)

Description

CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 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(22:3(10Z,13Z,16Z)/5-iso PGF2VI), in particular, consists of one chain of one 10Z,13Z,16Z-docosenoyl at the C-1 position and one chain of 5-iso Prostaglandin F2alpha-VI 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


  Mrv1652309172108472D          

 76 78  0  0  1  0            999 V2000
   -3.2114    5.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    4.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    5.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    6.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    5.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2543    6.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    6.4727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7443    6.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    6.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    6.8825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    7.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    6.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    5.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    4.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    3.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    3.1392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4930    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815    2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531    2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7276    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4481   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4604   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1809   -1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6097   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3180   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0385   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4673   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    2.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    4.3772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9339    4.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2725    4.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1795    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    5.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2843    4.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    4.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5748    3.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    5.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    6.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    6.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    6.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4727    7.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    5.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1348    6.2102    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  1  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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  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  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  0  0  0
  9 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
 63 64  1  1  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 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
 11 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 63 75  1  0  0  0  0
 75 76  1  1  0  0  0
M  END

HMDB0292367
     RDKit          3D
CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)
163165  0  0  0  0  0  0  0  0999 V2000
   16.0791    3.0229   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4691    1.8288   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8832    1.8516   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560    3.1118    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5982    3.4367    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967    2.5463    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    1.1758    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282    0.1120    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.1786    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944   -0.5817    3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -1.6387    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -2.3710    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9874   -2.0406    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.6966    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708   -1.5887    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   -0.1737   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -0.1118   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550   -0.4901    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -0.4268    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.3851   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -1.4320   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.1129   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2234   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6615   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.0612   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.1328   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.6194   -2.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.8225   -3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -1.7671   -2.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.8045   -4.0008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4159   -0.8680   -5.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.8251   -3.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.0933   -4.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.6883   -4.4093 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1738   -2.9308   -5.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -3.6185   -3.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4075   -3.2590   -3.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -2.3273   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144   -2.3341   -1.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0647   -2.2527   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -1.8016    0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3115   -2.9416    0.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -2.8494    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -3.9431    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -5.1906    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -6.3399    3.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -5.2581    1.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.1780    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -4.3876   -0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -0.7586   -0.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2397   -1.1947    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -1.2383    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.9457    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -3.2472    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -3.3450   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -4.5985   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -2.2862   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    0.5669    0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8026    1.0551    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    1.5459   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    2.0412   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0723    3.2562   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1597    1.1832   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7087    0.7493    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8885    1.1092    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687    1.9897    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0784    1.5936   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4997    3.4712    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6524    3.9058    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3783    5.3668    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309172108472D          

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    5.9755    4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    5.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    6.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    6.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    6.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4727    7.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    5.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1348    6.2102    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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 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 75 76  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0292367

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H]1COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](C\C=C/CC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](\C=C/[C@H](O)CCCCC)[C@H](O)[C@@H]2O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H87N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-48(60)69-37-41-38-70-75(65,66)74-76(67,68)71-39-46-51(63)50(62)42(33-32-40(57)28-24-6-4-2)44(58)36-45(59)43(29-26-27-31-49(61)72-41)52(73-46)56-35-34-47(54)55-53(56)64/h10-11,13-14,16-17,26-27,32-35,40-46,50-52,57-59,62-63H,3-9,12,15,18-25,28-31,36-39H2,1-2H3,(H,65,66)(H,67,68)(H2,54,55,64)/b11-10-,14-13-,17-16-,27-26-,33-32-/t40-,41-,42+,43-,44-,45+,46-,50+,51-,52-/m1/s1

> <INCHI_KEY>
YZTDKGRBOPYFSZ-UVURCWGGSA-N

> <FORMULA>
C53H87N3O18P2

> <MOLECULAR_WEIGHT>
1116.23

> <EXACT_MASS>
1115.545986969

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
118.19300024953066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
6.794165660188819

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8686181912714122

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.26524211582834667

> <JCHEM_PKA_STRONGEST_BASIC>
3.271851356389077

> <JCHEM_POLAR_SURFACE_AREA>
323.96000000000004

> <JCHEM_REFRACTIVITY>
289.856

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxopyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0292367
     RDKit          3D
CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)
163165  0  0  0  0  0  0  0  0999 V2000
   16.0791    3.0229   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4691    1.8288   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8832    1.8516   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560    3.1118    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5982    3.4367    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967    2.5463    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    1.1758    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282    0.1120    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.1786    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944   -0.5817    3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -1.6387    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -2.3710    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9874   -2.0406    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.6966    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708   -1.5887    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   -0.1737   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -0.1118   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550   -0.4901    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -0.4268    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.3851   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -1.4320   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.1129   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2234   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6615   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.0612   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.1328   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.6194   -2.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.8225   -3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -1.7671   -2.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.8045   -4.0008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4159   -0.8680   -5.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.8251   -3.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.0933   -4.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.6883   -4.4093 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1738   -2.9308   -5.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -3.6185   -3.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4075   -3.2590   -3.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -2.3273   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144   -2.3341   -1.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0647   -2.2527   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -1.8016    0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3115   -2.9416    0.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -2.8494    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -3.9431    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -5.1906    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -6.3399    3.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -5.2581    1.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.1780    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -4.3876   -0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182   -0.7586   -0.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2397   -1.1947    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -1.2383    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.9457    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -3.2472    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -3.3450   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -4.5985   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -2.2862   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    0.5669    0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8026    1.0551    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    1.5459   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    2.0412   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0723    3.2562   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1597    1.1832   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7087    0.7493    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8885    1.1092    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687    1.9897    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0784    1.5936   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4997    3.4712    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6524    3.9058    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3783    5.3668    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2757    6.2587    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8867    7.7278    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873    0.1042   -1.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4445    0.5082   -2.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3204   -1.2749   -1.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8222   -1.5515   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9993    3.3095   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852    2.8112   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3439    3.8362   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8056    0.9063   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    1.8796   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0057    1.8811   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5808    0.9320    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7125    3.9706   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2255    3.1433    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7294    3.5145    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2648    4.4929    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2841    3.0130    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8862    2.6845    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5767    0.9633    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -0.8998    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099    1.2562    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9342   -0.0654    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7719   -0.1694    4.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530   -2.0205    4.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -3.4561    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -2.5546    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -2.1037    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -1.4583   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2233   -2.0061    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169   -2.1995   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.0743   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    0.5773    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -0.6573   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    0.9638   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.4535    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    0.2760    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    0.6141    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.7003    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -2.4283   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -1.3425   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -2.2144   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -1.8056    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.6725   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.2209   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4276   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3154   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.9909   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.7664   -3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -1.0192   -3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    0.9797   -3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -4.1525   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3207   -2.5935   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5771   -1.3838    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -1.8656    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -3.8379    3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -6.8396    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -6.7154    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -0.4563   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5218    1.7786    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480    1.2897   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557    2.4820   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0183    2.3946    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8913    1.8702   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1452    0.0937    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2094    0.7259    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7928    1.8808    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4923    0.7117   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2366    4.0714    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    3.6817    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9189    3.3696    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6803    3.6285    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3145    5.5276    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4587    5.6706    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1971    6.0526    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3368    6.1762    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8368    7.7695    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5849    8.1975    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0028    8.2717    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    0.0163   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2255   -0.1058   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1981   -1.5109   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657   -2.4979    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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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      -5.995  10.146   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.402  10.070   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.726   8.686   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.190   8.579   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.442   7.232   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.330   9.856   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.005  11.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.542  11.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.207   9.750   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.475  11.285   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.824  12.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.256  11.302   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.626  12.410   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       6.169  12.847   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       5.388  14.335   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.917  14.397   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.311  11.729   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       7.975  10.316   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       9.571  10.769   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.840  11.756   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.155   8.763   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.663   7.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.136   5.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.387   4.581   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.106   4.487   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.387   3.371   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.428   1.772   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.902   3.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.498   4.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.542   5.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.952   4.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.206   5.513   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.506   4.598   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.887   5.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.260   4.581   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.662   5.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.034   4.566   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.057   3.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.735   2.236   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.758   0.696   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.103  -0.054   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.126  -1.593   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.471  -2.344   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.793  -1.554   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.138  -2.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.460  -1.514   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.805  -2.264   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.127  -1.474   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.472  -2.225   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.045   4.728   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.677   3.824   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.914   2.234   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.073   3.460   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.468   3.848   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.342   5.055   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.070   6.616   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.261   8.171   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.743   7.683   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.375   8.928   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.212   7.155   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.636   7.790   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.068   6.269   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.843   9.345   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.131   8.641   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.623   8.120   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.487   7.851   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.406   6.550   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.154   8.501   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.624   9.390   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.210  10.941   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.705  11.458   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.998  12.970   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.323  12.401   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.749  13.949   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       4.317  10.884   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       5.852  11.592   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   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   73                                                  
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   50                                                  
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   49                                                       
CONECT   49   48                                                            
CONECT   50   23   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    9   58                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   75                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   11   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   63   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

COMPND    HMDB0292367
HETATM    1  C1  UNL     1      16.079   3.023  -2.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.469   1.829  -1.540  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.883   1.852  -0.045  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.356   3.112   0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.598   3.437   1.943  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.997   2.546   2.974  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.476   1.176   2.925  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.728   0.112   2.778  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.262   0.179   2.641  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.594  -0.582   3.706  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.852  -1.639   3.613  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.486  -2.371   2.416  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.987  -2.041   1.111  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.224  -1.697   0.098  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.771  -1.589   0.089  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.327  -0.174  -0.244  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.830  -0.112  -0.359  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.055  -0.490   0.844  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.547  -0.427   0.578  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.172  -1.385  -0.494  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.715  -1.432  -0.867  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.167  -0.113  -1.357  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.776  -0.223  -1.813  1.00  0.00           C  
HETATM   24  O1  UNL     1       1.647  -0.661  -3.027  1.00  0.00           O  
HETATM   25  O2  UNL     1       0.618   0.061  -1.159  1.00  0.00           O  
HETATM   26  C24 UNL     1      -0.661  -0.133  -1.779  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.956  -1.619  -2.024  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.906  -1.822  -3.136  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.237  -1.767  -2.892  1.00  0.00           O  
HETATM   30  P1  UNL     1      -4.021  -0.804  -4.001  1.00  0.00           P  
HETATM   31  O4  UNL     1      -3.416  -0.868  -5.388  1.00  0.00           O  
HETATM   32  O5  UNL     1      -3.856   0.825  -3.502  1.00  0.00           O  
HETATM   33  O6  UNL     1      -5.676  -1.093  -4.092  1.00  0.00           O  
HETATM   34  P2  UNL     1      -6.044  -2.688  -4.409  1.00  0.00           P  
HETATM   35  O7  UNL     1      -6.174  -2.931  -5.903  1.00  0.00           O  
HETATM   36  O8  UNL     1      -4.706  -3.618  -3.887  1.00  0.00           O  
HETATM   37  O9  UNL     1      -7.407  -3.259  -3.660  1.00  0.00           O  
HETATM   38  C27 UNL     1      -8.272  -2.327  -3.156  1.00  0.00           C  
HETATM   39  C28 UNL     1      -8.314  -2.334  -1.613  1.00  0.00           C  
HETATM   40  O10 UNL     1      -7.065  -2.253  -1.207  1.00  0.00           O  
HETATM   41  C29 UNL     1      -6.703  -1.802   0.024  1.00  0.00           C  
HETATM   42  N1  UNL     1      -6.311  -2.942   0.829  1.00  0.00           N  
HETATM   43  C30 UNL     1      -6.094  -2.849   2.168  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.746  -3.943   2.927  1.00  0.00           C  
HETATM   45  C32 UNL     1      -5.601  -5.191   2.366  1.00  0.00           C  
HETATM   46  N2  UNL     1      -5.250  -6.340   3.128  1.00  0.00           N  
HETATM   47  N3  UNL     1      -5.822  -5.258   1.027  1.00  0.00           N  
HETATM   48  C33 UNL     1      -6.161  -4.178   0.302  1.00  0.00           C  
HETATM   49  O11 UNL     1      -6.335  -4.388  -0.929  1.00  0.00           O  
HETATM   50  C34 UNL     1      -5.618  -0.759  -0.138  1.00  0.00           C  
HETATM   51  C35 UNL     1      -4.240  -1.195   0.096  1.00  0.00           C  
HETATM   52  C36 UNL     1      -3.674  -1.238   1.431  1.00  0.00           C  
HETATM   53  C37 UNL     1      -2.553  -1.946   1.598  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.400  -3.247   0.979  1.00  0.00           C  
HETATM   55  C39 UNL     1      -1.570  -3.345  -0.248  1.00  0.00           C  
HETATM   56  O12 UNL     1      -1.452  -4.599  -0.563  1.00  0.00           O  
HETATM   57  O13 UNL     1      -1.077  -2.286  -0.849  1.00  0.00           O  
HETATM   58  C40 UNL     1      -6.018   0.567   0.509  1.00  0.00           C  
HETATM   59  O14 UNL     1      -4.803   1.055   1.056  1.00  0.00           O  
HETATM   60  C41 UNL     1      -6.610   1.546  -0.479  1.00  0.00           C  
HETATM   61  C42 UNL     1      -7.966   2.041  -0.234  1.00  0.00           C  
HETATM   62  O15 UNL     1      -8.072   3.256  -0.969  1.00  0.00           O  
HETATM   63  C43 UNL     1      -9.160   1.183  -0.551  1.00  0.00           C  
HETATM   64  C44 UNL     1      -9.709   0.749   0.748  1.00  0.00           C  
HETATM   65  C45 UNL     1     -10.888   1.109   1.213  1.00  0.00           C  
HETATM   66  C46 UNL     1     -11.769   1.990   0.452  1.00  0.00           C  
HETATM   67  O16 UNL     1     -12.078   1.594  -0.835  1.00  0.00           O  
HETATM   68  C47 UNL     1     -11.500   3.471   0.600  1.00  0.00           C  
HETATM   69  C48 UNL     1     -11.652   3.906   2.053  1.00  0.00           C  
HETATM   70  C49 UNL     1     -11.378   5.367   2.180  1.00  0.00           C  
HETATM   71  C50 UNL     1     -12.276   6.259   1.382  1.00  0.00           C  
HETATM   72  C51 UNL     1     -11.887   7.728   1.614  1.00  0.00           C  
HETATM   73  C52 UNL     1      -8.887   0.104  -1.547  1.00  0.00           C  
HETATM   74  O17 UNL     1      -9.445   0.508  -2.804  1.00  0.00           O  
HETATM   75  C53 UNL     1      -9.320  -1.275  -1.242  1.00  0.00           C  
HETATM   76  O18 UNL     1      -9.822  -1.552  -0.003  1.00  0.00           O  
HETATM   77  H1  UNL     1      16.999   3.310  -1.618  1.00  0.00           H  
HETATM   78  H2  UNL     1      16.385   2.811  -3.244  1.00  0.00           H  
HETATM   79  H3  UNL     1      15.344   3.836  -2.226  1.00  0.00           H  
HETATM   80  H4  UNL     1      15.806   0.906  -2.019  1.00  0.00           H  
HETATM   81  H5  UNL     1      14.367   1.880  -1.581  1.00  0.00           H  
HETATM   82  H6  UNL     1      17.006   1.881  -0.073  1.00  0.00           H  
HETATM   83  H7  UNL     1      15.581   0.932   0.420  1.00  0.00           H  
HETATM   84  H8  UNL     1      15.713   3.971  -0.135  1.00  0.00           H  
HETATM   85  H9  UNL     1      14.226   3.143   0.302  1.00  0.00           H  
HETATM   86  H10 UNL     1      16.729   3.515   2.090  1.00  0.00           H  
HETATM   87  H11 UNL     1      15.265   4.493   2.190  1.00  0.00           H  
HETATM   88  H12 UNL     1      15.284   3.013   3.993  1.00  0.00           H  
HETATM   89  H13 UNL     1      13.886   2.684   2.875  1.00  0.00           H  
HETATM   90  H14 UNL     1      16.577   0.963   3.018  1.00  0.00           H  
HETATM   91  H15 UNL     1      15.175  -0.900   2.754  1.00  0.00           H  
HETATM   92  H16 UNL     1      12.910   1.256   2.844  1.00  0.00           H  
HETATM   93  H17 UNL     1      12.934  -0.065   1.645  1.00  0.00           H  
HETATM   94  H18 UNL     1      12.772  -0.169   4.740  1.00  0.00           H  
HETATM   95  H19 UNL     1      11.453  -2.020   4.592  1.00  0.00           H  
HETATM   96  H20 UNL     1      11.852  -3.456   2.618  1.00  0.00           H  
HETATM   97  H21 UNL     1      10.364  -2.555   2.417  1.00  0.00           H  
HETATM   98  H22 UNL     1      13.082  -2.104   0.870  1.00  0.00           H  
HETATM   99  H23 UNL     1      11.722  -1.458  -0.865  1.00  0.00           H  
HETATM  100  H24 UNL     1       9.223  -2.006   0.931  1.00  0.00           H  
HETATM  101  H25 UNL     1       9.417  -2.199  -0.805  1.00  0.00           H  
HETATM  102  H26 UNL     1       9.744   0.074  -1.240  1.00  0.00           H  
HETATM  103  H27 UNL     1       9.716   0.577   0.471  1.00  0.00           H  
HETATM  104  H28 UNL     1       7.563  -0.657  -1.297  1.00  0.00           H  
HETATM  105  H29 UNL     1       7.576   0.964  -0.598  1.00  0.00           H  
HETATM  106  H30 UNL     1       7.307  -1.453   1.290  1.00  0.00           H  
HETATM  107  H31 UNL     1       7.219   0.276   1.658  1.00  0.00           H  
HETATM  108  H32 UNL     1       5.286   0.614   0.365  1.00  0.00           H  
HETATM  109  H33 UNL     1       5.040  -0.700   1.531  1.00  0.00           H  
HETATM  110  H34 UNL     1       5.393  -2.428  -0.092  1.00  0.00           H  
HETATM  111  H35 UNL     1       5.813  -1.342  -1.408  1.00  0.00           H  
HETATM  112  H36 UNL     1       3.607  -2.214  -1.648  1.00  0.00           H  
HETATM  113  H37 UNL     1       3.154  -1.806   0.017  1.00  0.00           H  
HETATM  114  H38 UNL     1       3.293   0.672  -0.563  1.00  0.00           H  
HETATM  115  H39 UNL     1       3.797   0.221  -2.204  1.00  0.00           H  
HETATM  116  H40 UNL     1      -0.628   0.428  -2.733  1.00  0.00           H  
HETATM  117  H41 UNL     1      -1.390   0.315  -1.073  1.00  0.00           H  
HETATM  118  H42 UNL     1       0.049  -1.991  -2.463  1.00  0.00           H  
HETATM  119  H43 UNL     1      -1.624  -2.766  -3.706  1.00  0.00           H  
HETATM  120  H44 UNL     1      -1.669  -1.019  -3.903  1.00  0.00           H  
HETATM  121  H45 UNL     1      -3.027   0.980  -3.019  1.00  0.00           H  
HETATM  122  H46 UNL     1      -4.321  -4.152  -4.609  1.00  0.00           H  
HETATM  123  H47 UNL     1      -9.321  -2.594  -3.462  1.00  0.00           H  
HETATM  124  H48 UNL     1      -8.105  -1.297  -3.512  1.00  0.00           H  
HETATM  125  H49 UNL     1      -8.785  -3.302  -1.351  1.00  0.00           H  
HETATM  126  H50 UNL     1      -7.577  -1.384   0.582  1.00  0.00           H  
HETATM  127  H51 UNL     1      -6.216  -1.866   2.602  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.579  -3.838   3.983  1.00  0.00           H  
HETATM  129  H53 UNL     1      -4.373  -6.840   2.885  1.00  0.00           H  
HETATM  130  H54 UNL     1      -5.819  -6.715   3.916  1.00  0.00           H  
HETATM  131  H55 UNL     1      -5.613  -0.456  -1.249  1.00  0.00           H  
HETATM  132  H56 UNL     1      -4.120  -2.200  -0.365  1.00  0.00           H  
HETATM  133  H57 UNL     1      -3.567  -0.524  -0.527  1.00  0.00           H  
HETATM  134  H58 UNL     1      -4.098  -0.729   2.318  1.00  0.00           H  
HETATM  135  H59 UNL     1      -1.723  -1.558   2.224  1.00  0.00           H  
HETATM  136  H60 UNL     1      -1.976  -3.975   1.753  1.00  0.00           H  
HETATM  137  H61 UNL     1      -3.370  -3.744   0.713  1.00  0.00           H  
HETATM  138  H62 UNL     1      -6.666   0.412   1.388  1.00  0.00           H  
HETATM  139  H63 UNL     1      -4.522   1.779   0.419  1.00  0.00           H  
HETATM  140  H64 UNL     1      -6.348   1.290  -1.537  1.00  0.00           H  
HETATM  141  H65 UNL     1      -5.956   2.482  -0.345  1.00  0.00           H  
HETATM  142  H66 UNL     1      -8.018   2.395   0.819  1.00  0.00           H  
HETATM  143  H67 UNL     1      -7.822   3.013  -1.895  1.00  0.00           H  
HETATM  144  H68 UNL     1      -9.891   1.870  -1.019  1.00  0.00           H  
HETATM  145  H69 UNL     1      -9.145   0.094   1.440  1.00  0.00           H  
HETATM  146  H70 UNL     1     -11.209   0.726   2.223  1.00  0.00           H  
HETATM  147  H71 UNL     1     -12.793   1.881   0.982  1.00  0.00           H  
HETATM  148  H72 UNL     1     -12.492   0.712  -0.820  1.00  0.00           H  
HETATM  149  H73 UNL     1     -12.237   4.071   0.024  1.00  0.00           H  
HETATM  150  H74 UNL     1     -10.449   3.682   0.344  1.00  0.00           H  
HETATM  151  H75 UNL     1     -10.919   3.370   2.687  1.00  0.00           H  
HETATM  152  H76 UNL     1     -12.680   3.628   2.411  1.00  0.00           H  
HETATM  153  H77 UNL     1     -10.314   5.528   1.869  1.00  0.00           H  
HETATM  154  H78 UNL     1     -11.459   5.671   3.247  1.00  0.00           H  
HETATM  155  H79 UNL     1     -12.197   6.053   0.293  1.00  0.00           H  
HETATM  156  H80 UNL     1     -13.337   6.176   1.684  1.00  0.00           H  
HETATM  157  H81 UNL     1     -10.837   7.770   1.970  1.00  0.00           H  
HETATM  158  H82 UNL     1     -12.585   8.198   2.337  1.00  0.00           H  
HETATM  159  H83 UNL     1     -12.003   8.272   0.656  1.00  0.00           H  
HETATM  160  H84 UNL     1      -7.819   0.016  -1.843  1.00  0.00           H  
HETATM  161  H85 UNL     1     -10.225  -0.106  -2.986  1.00  0.00           H  
HETATM  162  H86 UNL     1     -10.198  -1.511  -1.932  1.00  0.00           H  
HETATM  163  H87 UNL     1      -9.666  -2.498   0.255  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   88   89
CONECT    7    8    8   90
CONECT    8    9   91
CONECT    9   10   92   93
CONECT   10   11   11   94
CONECT   11   12   95
CONECT   12   13   96   97
CONECT   13   14   14   98
CONECT   14   15   99
CONECT   15   16  100  101
CONECT   16   17  102  103
CONECT   17   18  104  105
CONECT   18   19  106  107
CONECT   19   20  108  109
CONECT   20   21  110  111
CONECT   21   22  112  113
CONECT   22   23  114  115
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  116  117
CONECT   27   28   57  118
CONECT   28   29  119  120
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  121
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  122
CONECT   37   38
CONECT   38   39  123  124
CONECT   39   40   75  125
CONECT   40   41
CONECT   41   42   50  126
CONECT   42   43   48
CONECT   43   44   44  127
CONECT   44   45  128
CONECT   45   46   47   47
CONECT   46  129  130
CONECT   47   48
CONECT   48   49   49
CONECT   50   51   58  131
CONECT   51   52  132  133
CONECT   52   53   53  134
CONECT   53   54  135
CONECT   54   55  136  137
CONECT   55   56   56   57
CONECT   58   59   60  138
CONECT   59  139
CONECT   60   61  140  141
CONECT   61   62   63  142
CONECT   62  143
CONECT   63   64   73  144
CONECT   64   65   65  145
CONECT   65   66  146
CONECT   66   67   68  147
CONECT   67  148
CONECT   68   69  149  150
CONECT   69   70  151  152
CONECT   70   71  153  154
CONECT   71   72  155  156
CONECT   72  157  158  159
CONECT   73   74   75  160
CONECT   74  161
CONECT   75   76  162
CONECT   76  163
END

HMDB0292367
     RDKit          3D
CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI)
163165  0  0  0  0  0  0  0  0999 V2000
   16.0791    3.0229   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4691    1.8288   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8832    1.8516   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560    3.1118    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5982    3.4367    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967    2.5463    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    1.1758    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282    0.1120    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.1786    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944   -0.5817    3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -1.6387    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -2.3710    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9874   -2.0406    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.6966    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708   -1.5887    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   -0.1737   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -0.1118   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550   -0.4901    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -0.4268    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.3851   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -1.4320   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.1129   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2234   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6615   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.0612   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.1328   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.6194   -2.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.8225   -3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -1.7671   -2.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.8045   -4.0008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4159   -0.8680   -5.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-4,6,17,19,21,22-Hexahydroxy-24-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-20-[(1Z,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4,6-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoic acid	Generator

Chemical Formula

C₅₃H₈₇N₃O₁₈P₂

Average Molecular Weight

1116.23

Monoisotopic Molecular Weight

1115.545986969

IUPAC Name

[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

Traditional Name

[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxopyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H]1COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](C\C=C/CC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](\C=C/[C@H](O)CCCCC)[C@H](O)[C@@H]2O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C53H87N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-48(60)69-37-41-38-70-75(65,66)74-76(67,68)71-39-46-51(63)50(62)42(33-32-40(57)28-24-6-4-2)44(58)36-45(59)43(29-26-27-31-49(61)72-41)52(73-46)56-35-34-47(54)55-53(56)64/h10-11,13-14,16-17,26-27,32-35,40-46,50-52,57-59,62-63H,3-9,12,15,18-25,28-31,36-39H2,1-2H3,(H,65,66)(H,67,68)(H2,54,55,64)/b11-10-,14-13-,17-16-,27-26-,33-32-/t40-,41-,42+,43-,44-,45+,46-,50+,51-,52-/m1/s1

InChI Key

YZTDKGRBOPYFSZ-UVURCWGGSA-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	4.5	ALOGPS
logP	6.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	0.27	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	323.96 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	289.86 m³·mol⁻¹	ChemAxon
Polarizability	118.19 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]+	321.4	32859911
AllCCS	[M+H-H2O]+	321.897	32859911
AllCCS	[M+Na]+	320.761	32859911
AllCCS	[M+NH4]+	320.908	32859911
AllCCS	[M-H]-	310.497	32859911
AllCCS	[M+Na-2H]-	316.783	32859911
AllCCS	[M+HCOO]-	323.567	32859911
DeepCCS	[M+H]+	331.238	30932474
DeepCCS	[M-H]-	329.694	30932474
DeepCCS	[M-2H]-	365.538	30932474
DeepCCS	[M+Na]+	339.006	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(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 10V, Positive-QTOF	splash10-03xs-6900000000-952919e850546492a0c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 20V, Positive-QTOF	splash10-0230-9200000004-77f6904879f35061b83d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 40V, Positive-QTOF	splash10-00xr-8600001901-57f0b368a86537accd2e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 10V, Negative-QTOF	splash10-03di-1900000000-555a398446e41ae6863f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 20V, Negative-QTOF	splash10-03dj-6903000420-86792f428dde39daa204	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI) 40V, Negative-QTOF	splash10-0i70-9224000300-3bb211c80a985af6d439	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(22:3(10Z,13Z,16Z)/5-iso PGF2VI) (HMDB0292367)

MOL for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

3D MOL for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

3D SDF for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

3D-SDF for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

PDB for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

3D PDB for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

SMILES for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

INCHI for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

Structure for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

3D Structure for HMDB0292367 (CDP-DG(22:3(10Z,13Z,16Z)/5-iso PGF2VI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra