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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 22:26:31 UTC

Update Date

2022-11-30 20:07:30 UTC

HMDB ID

HMDB0291251

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))

Description

CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 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(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)), in particular, consists of one chain of one 9Z-octadecenoyl at the C-1 position and one chain of 5(S),15(S)-Dihydroxyeicosatetraenoyl 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

CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))
  Mrv1652309172100272D          

 73 74  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.7835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.7734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    0.3816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4162   -0.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5902   -0.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3350    0.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3347    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7630    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3333   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5865   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7289   -0.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7289   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4430   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1571   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5854   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2995   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 51  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14  4  1  0  0  0  0
 21 22  1  0  0  0  0
 21 19  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 26  1  1  0  0  0
 29 30  1  0  0  0  0
 29  7  1  6  0  0  0
 30 31  1  0  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  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
 49 50  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  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  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
M  END

HMDB0291251
     RDKit          3D
CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))
155156  0  0  0  0  0  0  0  0999 V2000
   -1.7033   -2.8120   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.1060   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -5.1096   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -4.6321   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -5.6832   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.2256    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -6.3052    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -5.9527    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.7003    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.5643    3.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -3.3719    3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.1846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.8707    4.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6929    4.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.5629    4.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.6819    4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    2.9804    3.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    2.7978    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    3.6139    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.6847    1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.4833    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.2250   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3937   -0.1908   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0683   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5127   -3.0130 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2702   -2.0206   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.2429   -4.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -0.2086   -3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    1.3082   -2.5997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1008    1.3595   -2.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5974   -0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    2.5438   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998    3.5570   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    4.7227   -3.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9712    4.4074   -4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    4.7626   -3.9780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624    3.7314   -4.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.6848   -3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    2.7160   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.7979   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.7597   -4.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.8813   -5.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    2.8215   -5.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    2.8159   -5.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    5.2264   -2.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0834    6.2551   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    5.7266   -2.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4138    7.0224   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    0.1669   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.6651    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.4697    1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.6473    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3551    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    0.1221    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.2780    3.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402    1.2720    3.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    2.5754    3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    3.4520    2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    4.7169    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    5.5685    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    5.3992    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    5.4311   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    4.4277   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    3.2133   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    2.2163   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.9733   -0.2863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6973    1.0847    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -0.2327   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126   -1.4794   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -2.6394   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -3.9386    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))
  Mrv1652309172100272D          

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  9 10  1  0  0  0  0
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 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 16  2  0  0  0  0
 14  4  1  0  0  0  0
 21 22  1  0  0  0  0
 21 19  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
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 28 26  1  1  0  0  0
 29 30  1  0  0  0  0
 29  7  1  6  0  0  0
 30 31  1  0  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
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 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0291251

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H83N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-33-45(56)65-37-42(68-46(57)34-28-32-41(55)31-26-22-19-17-18-21-25-30-40(54)29-24-6-4-2)38-66-71(61,62)70-72(63,64)67-39-43-47(58)48(59)49(69-43)53-36-35-44(51)52-50(53)60/h12-13,18-19,21-22,25-26,30-31,35-36,40-43,47-49,54-55,58-59H,3-11,14-17,20,23-24,27-29,32-34,37-39H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b13-12-,21-18-,22-19-,30-25+,31-26+/t40-,41-,42-,43-,47-,48-,49-/m1/s1

> <INCHI_KEY>
GEJLZFHJDWJIES-WRXHJTJVSA-N

> <FORMULA>
C50H83N3O17P2

> <MOLECULAR_WEIGHT>
1060.166

> <EXACT_MASS>
1059.519772221

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.44269347206621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
7.9529313513333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271638338775877

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8634819292569373

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0073223105165423075

> <JCHEM_POLAR_SURFACE_AREA>
303.7300000000001

> <JCHEM_REFRACTIVITY>
276.4305

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0291251
     RDKit          3D
CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))
155156  0  0  0  0  0  0  0  0999 V2000
   -1.7033   -2.8120   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.1060   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -5.1096   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -4.6321   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -5.6832   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.2256    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -6.3052    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -5.9527    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.7003    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.5643    3.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -3.3719    3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.1846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.8707    4.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6929    4.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.5629    4.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.6819    4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    2.9804    3.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    2.7978    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    3.6139    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.6847    1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.4833    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.2250   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3937   -0.1908   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0683   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5127   -3.0130 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2702   -2.0206   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.2429   -4.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -0.2086   -3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    1.3082   -2.5997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1008    1.3595   -2.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5974   -0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    2.5438   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998    3.5570   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    4.7227   -3.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9712    4.4074   -4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    4.7626   -3.9780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624    3.7314   -4.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.6848   -3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    2.7160   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.7979   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.7597   -4.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.8813   -5.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    2.8215   -5.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    2.8159   -5.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    5.2264   -2.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0834    6.2551   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    5.7266   -2.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4138    7.0224   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    0.1669   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.6651    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.4697    1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.6473    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3551    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    0.1221    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.2780    3.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402    1.2720    3.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    2.5754    3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    3.4520    2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    4.7169    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    5.5685    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    5.3992    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    5.4311   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    4.4277   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    3.2133   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    2.2163   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.9733   -0.2863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6973    1.0847    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -0.2327   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126   -1.4794   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -2.6394   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -3.9386    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -3.7748    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -3.0045   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -2.0703   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -2.3624   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -3.9604   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -4.5418   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -5.2826   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -6.0659   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -4.4541    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -3.7228   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -6.6451   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -5.8870   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -4.2647    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -5.0428    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -7.2123    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -6.6215   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -5.1451    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -6.8568    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -6.5031    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -4.4926    4.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -3.1161    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -3.4327    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -2.5048    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382   -1.3398    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -2.7548    4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.7695    5.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.9088    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -0.5477    5.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    0.4212    3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.8774    4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    1.8498    5.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.3732    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    3.8028    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    3.1801    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.3331   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    2.3672   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.5756    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.4312   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.2647   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.2453   -5.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.7223   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    3.1646   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    3.9898   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    5.2524   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    5.6805   -4.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    4.3923   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    2.6753   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.4048   -5.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    0.3627   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    4.4118   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    6.3552   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    5.6279   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    7.5690   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.4508   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.6428    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.3501    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    0.4053    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.7869    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.0059    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.2082    4.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.1083    4.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.7997    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    3.2235    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    4.9717    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    6.5015    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    6.3981    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    4.5996    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    6.3528   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    4.5376   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    3.0279    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    2.3482   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856    0.7396   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    0.6203    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -0.4265   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.0773   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.3635    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -1.6537   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -2.7518   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.3799   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213   -4.1744   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -4.7355   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -4.7721    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -3.2725    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198   -3.1497    2.0322 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    MOLECULE: CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.112  -2.009   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.770  -1.994   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.894   1.462   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.559   0.694   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.225   1.462   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       0.890   0.694   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -0.456   1.444   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.290   2.790   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.251   2.763   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.997   2.801   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.456   2.801   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.394  -0.846   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      14.067   3.776   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.394   0.692   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.729   1.463   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.729   3.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.394   3.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.059   3.005   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.059   1.463   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       7.473   1.619   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.720   0.712   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.244  -0.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.702  -0.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.225   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -23.293   1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.626   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.959   1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.292   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -28.625   1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -29.958   0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -31.291   1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.551  -1.383   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.551  -2.823   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.884  -0.612   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.217  -1.383   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.550  -0.612   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.883  -1.383   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.883  -2.823   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -13.216  -0.612   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.549  -1.383   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.882  -0.612   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -17.422  -0.612   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -18.755  -1.383   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -20.088  -0.612   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -21.628  -0.612   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -22.961  -1.383   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -24.294  -0.612   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -25.627  -1.383   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -25.627  -2.823   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -26.960  -0.612   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -28.293  -1.383   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -29.626  -0.612   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -30.959  -1.383   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -32.292  -0.612   0.000  0.00  0.00           C+0
CONECT    1   32    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3   14                                                       
CONECT    5    3                                                            
CONECT    6    3   51                                                       
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   31                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13    4                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   21                                                            
CONECT   20   23                                                            
CONECT   21   22   19   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   20                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   28                                                  
CONECT   27   28   31                                                       
CONECT   28   27   29   26                                                  
CONECT   29   28   30    7                                                  
CONECT   30   29   31    8                                                  
CONECT   31   27   30    9                                                  
CONECT   32    1   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   50                                                       
CONECT   50   49                                                            
CONECT   51    6   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

COMPND    HMDB0291251
HETATM    1  C1  UNL     1      -1.703  -2.812  -2.348  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.211  -4.106  -1.788  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.130  -5.110  -1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.082  -4.632  -0.569  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.985  -5.683  -0.370  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.045  -5.226   0.614  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.080  -6.305   0.763  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.194  -5.953   1.726  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.723  -5.700   3.085  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.904  -4.564   3.693  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.573  -3.372   3.177  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.610  -2.185   3.180  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.151  -1.871   4.575  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.203  -0.693   4.637  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.824   0.563   4.095  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.816   1.682   4.214  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.365   2.980   3.654  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.677   2.798   2.192  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.369   3.614   1.538  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.199   1.685   1.475  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.477   1.483   0.125  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.822   0.225  -0.348  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.394  -0.191  -1.700  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.794  -0.068  -1.559  1.00  0.00           O  
HETATM   25  P1  UNL     1       4.483  -0.513  -3.013  1.00  0.00           P  
HETATM   26  O4  UNL     1       4.270  -2.021  -3.171  1.00  0.00           O  
HETATM   27  O5  UNL     1       3.655   0.243  -4.286  1.00  0.00           O  
HETATM   28  O6  UNL     1       6.113  -0.209  -3.129  1.00  0.00           O  
HETATM   29  P2  UNL     1       6.572   1.308  -2.600  1.00  0.00           P  
HETATM   30  O7  UNL     1       8.101   1.360  -2.653  1.00  0.00           O  
HETATM   31  O8  UNL     1       6.152   1.597  -0.987  1.00  0.00           O  
HETATM   32  O9  UNL     1       6.020   2.544  -3.603  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.500   3.557  -2.801  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.976   4.723  -3.611  1.00  0.00           C  
HETATM   35  O10 UNL     1       3.971   4.407  -4.481  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.754   4.763  -3.978  1.00  0.00           C  
HETATM   37  N1  UNL     1       1.762   3.731  -4.113  1.00  0.00           N  
HETATM   38  C25 UNL     1       0.756   3.685  -3.224  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.239   2.716  -3.294  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.162   1.798  -4.311  1.00  0.00           C  
HETATM   41  N2  UNL     1      -1.114   0.760  -4.494  1.00  0.00           N  
HETATM   42  N3  UNL     1       0.862   1.881  -5.179  1.00  0.00           N  
HETATM   43  C28 UNL     1       1.818   2.821  -5.103  1.00  0.00           C  
HETATM   44  O11 UNL     1       2.735   2.816  -5.962  1.00  0.00           O  
HETATM   45  C29 UNL     1       2.955   5.226  -2.555  1.00  0.00           C  
HETATM   46  O12 UNL     1       2.083   6.255  -2.219  1.00  0.00           O  
HETATM   47  C30 UNL     1       4.395   5.727  -2.641  1.00  0.00           C  
HETATM   48  O13 UNL     1       4.414   7.022  -3.139  1.00  0.00           O  
HETATM   49  O14 UNL     1       0.448   0.167  -0.299  1.00  0.00           O  
HETATM   50  C31 UNL     1      -0.324  -0.665   0.466  1.00  0.00           C  
HETATM   51  O15 UNL     1       0.270  -1.470   1.225  1.00  0.00           O  
HETATM   52  C32 UNL     1      -1.820  -0.647   0.423  1.00  0.00           C  
HETATM   53  C33 UNL     1      -2.319   0.355   1.399  1.00  0.00           C  
HETATM   54  C34 UNL     1      -1.950   0.122   2.825  1.00  0.00           C  
HETATM   55  C35 UNL     1      -2.552   1.278   3.632  1.00  0.00           C  
HETATM   56  O16 UNL     1      -3.940   1.272   3.478  1.00  0.00           O  
HETATM   57  C36 UNL     1      -2.035   2.575   3.126  1.00  0.00           C  
HETATM   58  C37 UNL     1      -2.837   3.452   2.529  1.00  0.00           C  
HETATM   59  C38 UNL     1      -2.330   4.717   2.032  1.00  0.00           C  
HETATM   60  C39 UNL     1      -3.141   5.568   1.447  1.00  0.00           C  
HETATM   61  C40 UNL     1      -4.582   5.399   1.217  1.00  0.00           C  
HETATM   62  C41 UNL     1      -4.808   5.431  -0.248  1.00  0.00           C  
HETATM   63  C42 UNL     1      -5.340   4.428  -0.880  1.00  0.00           C  
HETATM   64  C43 UNL     1      -5.755   3.213  -0.242  1.00  0.00           C  
HETATM   65  C44 UNL     1      -6.298   2.216  -0.944  1.00  0.00           C  
HETATM   66  C45 UNL     1      -6.723   0.973  -0.286  1.00  0.00           C  
HETATM   67  O17 UNL     1      -6.697   1.085   1.101  1.00  0.00           O  
HETATM   68  C46 UNL     1      -5.913  -0.233  -0.747  1.00  0.00           C  
HETATM   69  C47 UNL     1      -6.413  -1.479  -0.018  1.00  0.00           C  
HETATM   70  C48 UNL     1      -5.578  -2.639  -0.508  1.00  0.00           C  
HETATM   71  C49 UNL     1      -5.984  -3.939   0.156  1.00  0.00           C  
HETATM   72  C50 UNL     1      -5.781  -3.775   1.656  1.00  0.00           C  
HETATM   73  H1  UNL     1      -1.404  -3.004  -3.401  1.00  0.00           H  
HETATM   74  H2  UNL     1      -2.531  -2.070  -2.372  1.00  0.00           H  
HETATM   75  H3  UNL     1      -0.863  -2.362  -1.804  1.00  0.00           H  
HETATM   76  H4  UNL     1      -2.824  -3.960  -0.852  1.00  0.00           H  
HETATM   77  H5  UNL     1      -2.916  -4.542  -2.523  1.00  0.00           H  
HETATM   78  H6  UNL     1      -0.628  -5.283  -2.542  1.00  0.00           H  
HETATM   79  H7  UNL     1      -1.594  -6.066  -1.244  1.00  0.00           H  
HETATM   80  H8  UNL     1      -0.579  -4.454   0.412  1.00  0.00           H  
HETATM   81  H9  UNL     1       0.389  -3.723  -0.969  1.00  0.00           H  
HETATM   82  H10 UNL     1       0.544  -6.645  -0.053  1.00  0.00           H  
HETATM   83  H11 UNL     1       1.466  -5.887  -1.362  1.00  0.00           H  
HETATM   84  H12 UNL     1       2.468  -4.265   0.295  1.00  0.00           H  
HETATM   85  H13 UNL     1       1.522  -5.043   1.572  1.00  0.00           H  
HETATM   86  H14 UNL     1       2.580  -7.212   1.198  1.00  0.00           H  
HETATM   87  H15 UNL     1       3.507  -6.622  -0.201  1.00  0.00           H  
HETATM   88  H16 UNL     1       4.793  -5.145   1.290  1.00  0.00           H  
HETATM   89  H17 UNL     1       4.888  -6.857   1.698  1.00  0.00           H  
HETATM   90  H18 UNL     1       3.196  -6.503   3.611  1.00  0.00           H  
HETATM   91  H19 UNL     1       3.512  -4.493   4.721  1.00  0.00           H  
HETATM   92  H20 UNL     1       5.413  -3.116   3.898  1.00  0.00           H  
HETATM   93  H21 UNL     1       5.036  -3.433   2.199  1.00  0.00           H  
HETATM   94  H22 UNL     1       2.725  -2.505   2.579  1.00  0.00           H  
HETATM   95  H23 UNL     1       4.138  -1.340   2.697  1.00  0.00           H  
HETATM   96  H24 UNL     1       2.550  -2.755   4.938  1.00  0.00           H  
HETATM   97  H25 UNL     1       3.978  -1.770   5.291  1.00  0.00           H  
HETATM   98  H26 UNL     1       1.291  -0.909   4.082  1.00  0.00           H  
HETATM   99  H27 UNL     1       1.928  -0.548   5.697  1.00  0.00           H  
HETATM  100  H28 UNL     1       3.239   0.421   3.098  1.00  0.00           H  
HETATM  101  H29 UNL     1       3.700   0.877   4.736  1.00  0.00           H  
HETATM  102  H30 UNL     1       1.679   1.850   5.317  1.00  0.00           H  
HETATM  103  H31 UNL     1       0.894   1.373   3.730  1.00  0.00           H  
HETATM  104  H32 UNL     1       1.666   3.803   3.787  1.00  0.00           H  
HETATM  105  H33 UNL     1       3.329   3.180   4.164  1.00  0.00           H  
HETATM  106  H34 UNL     1       3.586   1.333  -0.040  1.00  0.00           H  
HETATM  107  H35 UNL     1       2.228   2.367  -0.511  1.00  0.00           H  
HETATM  108  H36 UNL     1       2.193  -0.576   0.371  1.00  0.00           H  
HETATM  109  H37 UNL     1       2.037   0.431  -2.524  1.00  0.00           H  
HETATM  110  H38 UNL     1       2.177  -1.265  -1.816  1.00  0.00           H  
HETATM  111  H39 UNL     1       3.921  -0.245  -5.115  1.00  0.00           H  
HETATM  112  H40 UNL     1       6.080   0.722  -0.533  1.00  0.00           H  
HETATM  113  H41 UNL     1       4.638   3.165  -2.225  1.00  0.00           H  
HETATM  114  H42 UNL     1       6.279   3.990  -2.114  1.00  0.00           H  
HETATM  115  H43 UNL     1       5.796   5.252  -4.144  1.00  0.00           H  
HETATM  116  H44 UNL     1       2.419   5.681  -4.545  1.00  0.00           H  
HETATM  117  H45 UNL     1       0.682   4.392  -2.428  1.00  0.00           H  
HETATM  118  H46 UNL     1      -1.048   2.675  -2.581  1.00  0.00           H  
HETATM  119  H47 UNL     1      -1.320   0.405  -5.449  1.00  0.00           H  
HETATM  120  H48 UNL     1      -1.597   0.363  -3.672  1.00  0.00           H  
HETATM  121  H49 UNL     1       2.841   4.412  -1.826  1.00  0.00           H  
HETATM  122  H50 UNL     1       2.108   6.355  -1.229  1.00  0.00           H  
HETATM  123  H51 UNL     1       4.924   5.628  -1.678  1.00  0.00           H  
HETATM  124  H52 UNL     1       3.847   7.569  -2.544  1.00  0.00           H  
HETATM  125  H53 UNL     1      -2.175  -0.451  -0.606  1.00  0.00           H  
HETATM  126  H54 UNL     1      -2.236  -1.643   0.705  1.00  0.00           H  
HETATM  127  H55 UNL     1      -1.895   1.350   1.108  1.00  0.00           H  
HETATM  128  H56 UNL     1      -3.432   0.405   1.320  1.00  0.00           H  
HETATM  129  H57 UNL     1      -2.498  -0.787   3.210  1.00  0.00           H  
HETATM  130  H58 UNL     1      -0.897  -0.006   3.045  1.00  0.00           H  
HETATM  131  H59 UNL     1      -2.314   1.208   4.702  1.00  0.00           H  
HETATM  132  H60 UNL     1      -4.376   1.108   4.348  1.00  0.00           H  
HETATM  133  H61 UNL     1      -0.997   2.800   3.247  1.00  0.00           H  
HETATM  134  H62 UNL     1      -3.881   3.224   2.406  1.00  0.00           H  
HETATM  135  H63 UNL     1      -1.259   4.972   2.142  1.00  0.00           H  
HETATM  136  H64 UNL     1      -2.703   6.501   1.092  1.00  0.00           H  
HETATM  137  H65 UNL     1      -5.041   6.398   1.574  1.00  0.00           H  
HETATM  138  H66 UNL     1      -5.073   4.600   1.747  1.00  0.00           H  
HETATM  139  H67 UNL     1      -4.495   6.353  -0.746  1.00  0.00           H  
HETATM  140  H68 UNL     1      -5.468   4.538  -1.955  1.00  0.00           H  
HETATM  141  H69 UNL     1      -5.660   3.028   0.810  1.00  0.00           H  
HETATM  142  H70 UNL     1      -6.414   2.348  -2.003  1.00  0.00           H  
HETATM  143  H71 UNL     1      -7.786   0.740  -0.557  1.00  0.00           H  
HETATM  144  H72 UNL     1      -5.901   0.620   1.437  1.00  0.00           H  
HETATM  145  H73 UNL     1      -6.050  -0.427  -1.821  1.00  0.00           H  
HETATM  146  H74 UNL     1      -4.847  -0.077  -0.558  1.00  0.00           H  
HETATM  147  H75 UNL     1      -6.396  -1.364   1.077  1.00  0.00           H  
HETATM  148  H76 UNL     1      -7.466  -1.654  -0.365  1.00  0.00           H  
HETATM  149  H77 UNL     1      -5.764  -2.752  -1.592  1.00  0.00           H  
HETATM  150  H78 UNL     1      -4.521  -2.380  -0.285  1.00  0.00           H  
HETATM  151  H79 UNL     1      -7.021  -4.174  -0.097  1.00  0.00           H  
HETATM  152  H80 UNL     1      -5.294  -4.735  -0.182  1.00  0.00           H  
HETATM  153  H81 UNL     1      -5.752  -4.772   2.136  1.00  0.00           H  
HETATM  154  H82 UNL     1      -4.802  -3.273   1.781  1.00  0.00           H  
HETATM  155  H83 UNL     1      -6.620  -3.150   2.032  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   88   89
CONECT    9   10   10   90
CONECT   10   11   91
CONECT   11   12   92   93
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   98   99
CONECT   15   16  100  101
CONECT   16   17  102  103
CONECT   17   18  104  105
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  106  107
CONECT   22   23   49  108
CONECT   23   24  109  110
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  111
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  112
CONECT   32   33
CONECT   33   34  113  114
CONECT   34   35   47  115
CONECT   35   36
CONECT   36   37   45  116
CONECT   37   38   43
CONECT   38   39   39  117
CONECT   39   40  118
CONECT   40   41   42   42
CONECT   41  119  120
CONECT   42   43
CONECT   43   44   44
CONECT   45   46   47  121
CONECT   46  122
CONECT   47   48  123
CONECT   48  124
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54   55  129  130
CONECT   55   56   57  131
CONECT   56  132
CONECT   57   58   58  133
CONECT   58   59  134
CONECT   59   60   60  135
CONECT   60   61  136
CONECT   61   62  137  138
CONECT   62   63   63  139
CONECT   63   64  140
CONECT   64   65   65  141
CONECT   65   66  142
CONECT   66   67   68  143
CONECT   67  144
CONECT   68   69  145  146
CONECT   69   70  147  148
CONECT   70   71  149  150
CONECT   71   72  151  152
CONECT   72  153  154  155
END

HMDB0291251
     RDKit          3D
CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S))
155156  0  0  0  0  0  0  0  0999 V2000
   -1.7033   -2.8120   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.1060   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -5.1096   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -4.6321   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -5.6832   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.2256    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -6.3052    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -5.9527    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.7003    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.5643    3.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -3.3719    3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.1846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.8707    4.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6929    4.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.5629    4.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.6819    4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    2.9804    3.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    2.7978    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    3.6139    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.6847    1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.4833    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.2250   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3937   -0.1908   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0683   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.5127   -3.0130 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2702   -2.0206   -3.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.2429   -4.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -0.2086   -3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    1.3082   -2.5997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1008    1.3595   -2.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5974   -0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    2.5438   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998    3.5570   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    4.7227   -3.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9712    4.4074   -4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    4.7626   -3.9780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624    3.7314   -4.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.6848   -3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    2.7160   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.7979   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.7597   -4.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.8813   -5.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    2.8215   -5.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    2.8159   -5.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    5.2264   -2.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0834    6.2551   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    5.7266   -2.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4138    7.0224   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    0.1669   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.6651    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.4697    1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.6473    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3551    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    0.1221    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.2780    3.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402    1.2720    3.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    2.5754    3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    3.4520    2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    4.7169    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    5.5685    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    5.3992    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    5.4311   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    4.4277   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    3.2133   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    2.2163   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.9733   -0.2863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6973    1.0847    1.1013 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
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-{[(5S,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinate	Generator

Chemical Formula

C₅₀H₈₃N₃O₁₇P₂

Average Molecular Weight

1060.166

Monoisotopic Molecular Weight

1059.519772221

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)CCCCC

InChI Identifier

InChI=1S/C50H83N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-33-45(56)65-37-42(68-46(57)34-28-32-41(55)31-26-22-19-17-18-21-25-30-40(54)29-24-6-4-2)38-66-71(61,62)70-72(63,64)67-39-43-47(58)48(59)49(69-43)53-36-35-44(51)52-50(53)60/h12-13,18-19,21-22,25-26,30-31,35-36,40-43,47-49,54-55,58-59H,3-11,14-17,20,23-24,27-29,32-34,37-39H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b13-12-,21-18-,22-19-,30-25+,31-26+/t40-,41-,42-,43-,47-,48-,49-/m1/s1

InChI Key

GEJLZFHJDWJIES-WRXHJTJVSA-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	5.75	ALOGPS
logP	7.95	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.0073	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	303.73 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	276.43 m³·mol⁻¹	ChemAxon
Polarizability	113.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	320.356	32859911
AllCCS	[M+H-H2O]+	320.854	32859911
AllCCS	[M+Na]+	319.711	32859911
AllCCS	[M+NH4]+	319.86	32859911
AllCCS	[M-H]-	308.08	32859911
AllCCS	[M+Na-2H]-	314.697	32859911
AllCCS	[M+HCOO]-	321.869	32859911
DeepCCS	[M+H]+	293.632	30932474
DeepCCS	[M-H]-	291.979	30932474
DeepCCS	[M-2H]-	326.013	30932474
DeepCCS	[M+Na]+	299.789	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(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 10V, Positive-QTOF	splash10-00di-9000000002-5ab28b81c0b412adccd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 20V, Positive-QTOF	splash10-0fki-7000000009-e6a0df701fb10da49230	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 40V, Positive-QTOF	splash10-00xr-0139807005-e21ad51c8ca695d730b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 10V, Negative-QTOF	splash10-0a4l-9100000200-8d0e4d99f80e6274d025	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 20V, Negative-QTOF	splash10-014i-9068500300-118f8e64d99dbc4825bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) 40V, Negative-QTOF	splash10-0api-6219300000-697f574f7e802f6fcbfa	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(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)) (HMDB0291251)

MOL for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

3D MOL for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

3D SDF for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

3D-SDF for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

PDB for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

3D PDB for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

SMILES for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

INCHI for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

Structure for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

3D Structure for HMDB0291251 (CDP-DG(18:1(9Z)/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra