Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 05:58:40 UTC

Update Date

2022-11-30 20:08:00 UTC

HMDB ID

HMDB0292259

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))

Description

CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,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(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)), in particular, consists of one chain of one 8Z,11Z,14Z,17Z-eicosapentaenoyl at the C-1 position and one chain of Lipoxin A4 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(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309172107592D          

 76 77  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
  -10.3359    0.3564    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
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5565    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2706    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5238    0.3564    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  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4434    0.0000 O   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
   -9.2225   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4757   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4745   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -0.7412    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 53  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END

HMDB0292259
     RDKit          3D
CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
156157  0  0  0  0  0  0  0  0999 V2000
   -5.0217   -2.4125   -3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.2011   -3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.4002   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.7330   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -3.9452   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -4.8420    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -6.0767    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -6.7133   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -7.1351   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -6.9977   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -6.3583   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -7.4177   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -7.7794    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -7.2554    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -6.7773    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -5.6822    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -5.1456    2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -6.2088    2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -6.7886    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -5.8305    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -6.0106    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -4.6873    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -3.7679   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -2.5991   -0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2404   -1.6924   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -0.7667   -2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    0.3015   -3.4078 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9396    1.2423   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.6567   -4.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.0934   -4.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.2311   -4.1092 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4792   -1.1831   -4.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.9271   -5.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.1621   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.6470   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.5431   -1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697    1.3170   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    2.5768   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8465    3.5870   -0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    4.7526   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    5.7106   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    5.4543   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    6.4166   -2.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    4.2767   -1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.3623   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    2.2768   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.5831   -0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2063    2.9473    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.1277   -0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    0.5287    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.9190    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7813    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -2.3282    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -1.0051    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -0.3086    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.4335    3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.5226    3.6802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8275    2.4871    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    2.1685    5.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5146    2.8636    5.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    3.0310    5.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    3.5721    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    4.4288    4.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    4.9693    3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.8045    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    6.3762    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    6.2528    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    6.8888    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    6.8128   -0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5061    5.9019   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    8.0775   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    9.1004   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    9.6706   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   10.7199    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   11.2872    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -1.7896   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.1617   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -1.7602   -3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -4.1831   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -3.4068   -3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.4723   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.1013    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -3.5096    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -4.3745   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -4.4310    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -6.6459    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -6.1257   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -7.7182   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -7.6985   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -7.4505   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -5.6268   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -5.7721   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -7.8948   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -8.6071    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -6.3285    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -7.9581    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -6.3447    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -7.6669    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -6.0562    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -4.8455    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -4.7456    3.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -4.3211    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -6.9925    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -5.6951    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.6493    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -7.2985    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -4.2851   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -3.4754   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -3.0398   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -1.1534   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -2.3374   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.0924   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5269   -5.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.6473   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.0547   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -0.5098   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.8317    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    4.9387   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    6.6434   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    7.4285   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.1337   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    3.1949   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    2.5514    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.0335   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.0389    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.6697    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.3100    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1081    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.4174    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.9099    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.2473    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.0534    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.3563    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3525    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    3.7620    4.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    3.2899    6.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.3757    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.6203    5.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    4.8192    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    5.9767    4.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    6.9969    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    5.6735    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    7.4848    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    6.3002   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.4926   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    7.9111   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    8.5590   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    8.5858   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    9.9032   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    8.9402    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   10.2342    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   10.2515    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   11.5432   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   10.7485    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   12.3681    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   11.1231    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 24 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 49 36  1  0
 45 39  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 15 98  1  0
 16 99  1  0
 16100  1  0
 17101  1  0
 17102  1  0
 18103  1  0
 18104  1  0
 19105  1  0
 19106  1  0
 23107  1  0
 23108  1  0
 24109  1  6
 25110  1  0
 25111  1  0
 29112  1  0
 33113  1  0
 35114  1  0
 35115  1  0
 36116  1  1
 38117  1  1
 40118  1  0
 41119  1  0
 43120  1  0
 43121  1  0
 47122  1  6
 48123  1  0
 49124  1  6
 50125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 57132  1  6
 58133  1  0
 59134  1  1
 60135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 68143  1  0
 69144  1  1
 70145  1  0
 71146  1  0
 71147  1  0
 72148  1  0
 72149  1  0
 73150  1  0
 73151  1  0
 74152  1  0
 74153  1  0
 75154  1  0
 75155  1  0
 75156  1  0
M  END

CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309172107592D          

 76 77  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
  -10.3359    0.3564    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
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5565    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2706    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5238    0.3564    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  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4434    0.0000 O   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
   -9.2225   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4757   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4745   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -0.7412    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 53  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0292259

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(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@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-47(59)68-38-42(71-48(60)35-29-33-44(58)43(57)32-27-23-21-20-22-26-31-41(56)30-25-6-4-2)39-69-74(64,65)73-75(66,67)70-40-45-49(61)50(62)51(72-45)55-37-36-46(53)54-52(55)63/h5,7,9-10,12-13,15-16,20-23,26-27,31-32,36-37,41-45,49-51,56-58,61-62H,3-4,6,8,11,14,17-19,24-25,28-30,33-35,38-40H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,22-20-,23-21+,31-26+,32-27+/t41-,42+,43-,44-,45+,49+,50+,51+/m0/s1

> <INCHI_KEY>
SGIJGUZIUJRCAG-OCUMSUKESA-N

> <FORMULA>
C52H81N3O18P2

> <MOLECULAR_WEIGHT>
1098.171

> <EXACT_MASS>
1097.499036776

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
115.47029970423098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.681400104333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.863318882085685

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.019931893349512286

> <JCHEM_PKA_STRONGEST_BASIC>
3.2716317100108894

> <JCHEM_POLAR_SURFACE_AREA>
323.9600000000001

> <JCHEM_REFRACTIVITY>
290.3438

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0292259
     RDKit          3D
CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
156157  0  0  0  0  0  0  0  0999 V2000
   -5.0217   -2.4125   -3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.2011   -3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.4002   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.7330   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -3.9452   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -4.8420    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -6.0767    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -6.7133   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -7.1351   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -6.9977   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -6.3583   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -7.4177   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -7.7794    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -7.2554    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -6.7773    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -5.6822    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -5.1456    2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -6.2088    2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -6.7886    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -5.8305    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -6.0106    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -4.6873    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -3.7679   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -2.5991   -0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2404   -1.6924   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -0.7667   -2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    0.3015   -3.4078 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9396    1.2423   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.6567   -4.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.0934   -4.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.2311   -4.1092 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4792   -1.1831   -4.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.9271   -5.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.1621   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.6470   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.5431   -1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697    1.3170   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    2.5768   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8465    3.5870   -0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    4.7526   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    5.7106   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    5.4543   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    6.4166   -2.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    4.2767   -1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.3623   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    2.2768   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.5831   -0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2063    2.9473    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.1277   -0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    0.5287    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.9190    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7813    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -2.3282    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -1.0051    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -0.3086    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.4335    3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.5226    3.6802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8275    2.4871    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    2.1685    5.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5146    2.8636    5.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    3.0310    5.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    3.5721    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    4.4288    4.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    4.9693    3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.8045    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    6.3762    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    6.2528    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    6.8888    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    6.8128   -0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5061    5.9019   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    8.0775   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    9.1004   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    9.6706   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   10.7199    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   11.2872    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -1.7896   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.1617   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -1.7602   -3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -4.1831   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -3.4068   -3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.4723   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.1013    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -3.5096    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -4.3745   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -4.4310    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -6.6459    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -6.1257   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -7.7182   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -7.6985   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -7.4505   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -5.6268   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -5.7721   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -7.8948   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -8.6071    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -6.3285    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -7.9581    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -6.3447    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -7.6669    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -6.0562    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -4.8455    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -4.7456    3.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -4.3211    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -6.9925    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -5.6951    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.6493    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -7.2985    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -4.2851   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -3.4754   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -3.0398   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -1.1534   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -2.3374   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.0924   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5269   -5.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.6473   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.0547   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -0.5098   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.8317    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    4.9387   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    6.6434   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    7.4285   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.1337   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    3.1949   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    2.5514    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.0335   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.0389    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.6697    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.3100    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1081    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.4174    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.9099    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.2473    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.0534    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.3563    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3525    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    3.7620    4.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    3.2899    6.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.3757    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.6203    5.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    4.8192    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    5.9767    4.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    6.9969    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    5.6735    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    7.4848    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    6.3002   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.4926   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    7.9111   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    8.5590   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    8.5858   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    9.9032   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    8.9402    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   10.2342    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   10.2515    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   11.5432   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   10.7485    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   12.3681    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   11.1231    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 24 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 49 36  1  0
 45 39  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 15 98  1  0
 16 99  1  0
 16100  1  0
 17101  1  0
 17102  1  0
 18103  1  0
 18104  1  0
 19105  1  0
 19106  1  0
 23107  1  0
 23108  1  0
 24109  1  6
 25110  1  0
 25111  1  0
 29112  1  0
 33113  1  0
 35114  1  0
 35115  1  0
 36116  1  1
 38117  1  1
 40118  1  0
 41119  1  0
 43120  1  0
 43121  1  0
 47122  1  6
 48123  1  0
 49124  1  6
 50125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 57132  1  6
 58133  1  0
 59134  1  1
 60135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 68143  1  0
 69144  1  1
 70145  1  0
 71146  1  0
 71147  1  0
 72148  1  0
 72149  1  0
 73150  1  0
 73151  1  0
 74152  1  0
 74153  1  0
 75154  1  0
 75155  1  0
 75156  1  0
M  END

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3O
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     -19.294   0.665   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     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -31.912   0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -33.245   1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.551  -1.383   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.551  -2.823   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.884  -0.612   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.217  -1.383   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.550  -0.612   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.883  -1.383   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.883  -2.823   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -13.216  -0.612   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -13.216   0.828   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -14.549  -1.383   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -15.882  -0.612   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -17.215  -1.383   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -18.548  -0.612   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.881  -1.383   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -21.421  -1.383   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -22.754  -0.612   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -24.087  -1.383   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -25.420  -0.612   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -25.420   0.828   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -26.753  -1.383   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -28.086  -0.612   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -29.419  -1.383   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -30.752  -0.612   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -32.085  -1.383   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   53                                                       
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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53    6   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

COMPND    HMDB0292259
HETATM    1  C1  UNL     1      -5.022  -2.413  -3.916  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.092  -3.201  -3.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.607  -2.400  -1.874  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.834  -2.733  -0.616  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.602  -3.945  -0.195  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.760  -4.842   0.614  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.474  -6.077   0.280  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.950  -6.713  -0.924  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.988  -7.135  -1.932  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.732  -6.998  -1.991  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.783  -6.358  -1.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.183  -7.418  -0.670  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.436  -7.779   0.533  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.137  -7.255   1.801  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.050  -6.777   2.667  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.742  -5.682   1.894  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.941  -5.146   2.653  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.968  -6.209   2.899  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.545  -6.789   1.617  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.299  -5.831   0.808  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.531  -6.011   0.532  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.736  -4.687   0.300  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.478  -3.768  -0.487  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.580  -2.599  -0.819  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.240  -1.692  -1.848  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.301  -0.767  -2.254  1.00  0.00           O  
HETATM   27  P1  UNL     1       4.921   0.302  -3.408  1.00  0.00           P  
HETATM   28  O4  UNL     1       5.940   1.242  -2.824  1.00  0.00           O  
HETATM   29  O5  UNL     1       5.677  -0.657  -4.606  1.00  0.00           O  
HETATM   30  O6  UNL     1       3.628   1.093  -4.138  1.00  0.00           O  
HETATM   31  P2  UNL     1       2.198   0.231  -4.109  1.00  0.00           P  
HETATM   32  O7  UNL     1       2.479  -1.183  -4.561  1.00  0.00           O  
HETATM   33  O8  UNL     1       1.153   0.927  -5.239  1.00  0.00           O  
HETATM   34  O9  UNL     1       1.518   0.162  -2.573  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.214   0.647  -2.536  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.282   0.543  -1.104  1.00  0.00           C  
HETATM   37  O10 UNL     1       0.570   1.317  -0.323  1.00  0.00           O  
HETATM   38  C26 UNL     1       0.044   2.577  -0.210  1.00  0.00           C  
HETATM   39  N1  UNL     1       0.847   3.587  -0.854  1.00  0.00           N  
HETATM   40  C27 UNL     1       0.373   4.753  -1.318  1.00  0.00           C  
HETATM   41  C28 UNL     1       1.182   5.711  -1.930  1.00  0.00           C  
HETATM   42  C29 UNL     1       2.537   5.454  -2.070  1.00  0.00           C  
HETATM   43  N2  UNL     1       3.380   6.417  -2.689  1.00  0.00           N  
HETATM   44  N3  UNL     1       2.981   4.277  -1.594  1.00  0.00           N  
HETATM   45  C30 UNL     1       2.162   3.362  -1.000  1.00  0.00           C  
HETATM   46  O11 UNL     1       2.642   2.277  -0.575  1.00  0.00           O  
HETATM   47  C31 UNL     1      -1.391   2.583  -0.553  1.00  0.00           C  
HETATM   48  O12 UNL     1      -2.206   2.947   0.517  1.00  0.00           O  
HETATM   49  C32 UNL     1      -1.655   1.128  -0.945  1.00  0.00           C  
HETATM   50  O13 UNL     1      -2.357   0.529   0.093  1.00  0.00           O  
HETATM   51  O14 UNL     1       4.132  -1.919   0.302  1.00  0.00           O  
HETATM   52  C33 UNL     1       2.837  -1.781   0.754  1.00  0.00           C  
HETATM   53  O15 UNL     1       1.939  -2.328   0.081  1.00  0.00           O  
HETATM   54  C34 UNL     1       2.581  -1.005   2.002  1.00  0.00           C  
HETATM   55  C35 UNL     1       3.807  -0.309   2.489  1.00  0.00           C  
HETATM   56  C36 UNL     1       3.576   0.434   3.750  1.00  0.00           C  
HETATM   57  C37 UNL     1       2.521   1.523   3.680  1.00  0.00           C  
HETATM   58  O16 UNL     1       2.827   2.487   2.752  1.00  0.00           O  
HETATM   59  C38 UNL     1       2.358   2.169   5.032  1.00  0.00           C  
HETATM   60  O17 UNL     1       3.515   2.864   5.410  1.00  0.00           O  
HETATM   61  C39 UNL     1       1.185   3.031   5.090  1.00  0.00           C  
HETATM   62  C40 UNL     1       0.502   3.572   4.111  1.00  0.00           C  
HETATM   63  C41 UNL     1      -0.669   4.429   4.364  1.00  0.00           C  
HETATM   64  C42 UNL     1      -1.345   4.969   3.388  1.00  0.00           C  
HETATM   65  C43 UNL     1      -2.487   5.805   3.725  1.00  0.00           C  
HETATM   66  C44 UNL     1      -3.203   6.376   2.796  1.00  0.00           C  
HETATM   67  C45 UNL     1      -2.960   6.253   1.368  1.00  0.00           C  
HETATM   68  C46 UNL     1      -3.745   6.889   0.481  1.00  0.00           C  
HETATM   69  C47 UNL     1      -3.566   6.813  -0.960  1.00  0.00           C  
HETATM   70  O18 UNL     1      -4.506   5.902  -1.499  1.00  0.00           O  
HETATM   71  C48 UNL     1      -3.575   8.078  -1.730  1.00  0.00           C  
HETATM   72  C49 UNL     1      -2.558   9.100  -1.424  1.00  0.00           C  
HETATM   73  C50 UNL     1      -2.600   9.671  -0.032  1.00  0.00           C  
HETATM   74  C51 UNL     1      -1.515  10.720   0.167  1.00  0.00           C  
HETATM   75  C52 UNL     1      -1.557  11.287   1.556  1.00  0.00           C  
HETATM   76  H1  UNL     1      -4.456  -1.790  -4.640  1.00  0.00           H  
HETATM   77  H2  UNL     1      -5.649  -3.162  -4.468  1.00  0.00           H  
HETATM   78  H3  UNL     1      -5.682  -1.760  -3.337  1.00  0.00           H  
HETATM   79  H4  UNL     1      -4.472  -4.183  -2.757  1.00  0.00           H  
HETATM   80  H5  UNL     1      -3.167  -3.407  -3.640  1.00  0.00           H  
HETATM   81  H6  UNL     1      -3.021  -1.472  -2.030  1.00  0.00           H  
HETATM   82  H7  UNL     1      -3.449  -2.101   0.174  1.00  0.00           H  
HETATM   83  H8  UNL     1      -5.348  -3.510   0.576  1.00  0.00           H  
HETATM   84  H9  UNL     1      -5.240  -4.375  -0.942  1.00  0.00           H  
HETATM   85  H10 UNL     1      -3.351  -4.431   1.563  1.00  0.00           H  
HETATM   86  H11 UNL     1      -2.863  -6.646   1.032  1.00  0.00           H  
HETATM   87  H12 UNL     1      -4.785  -6.126  -1.403  1.00  0.00           H  
HETATM   88  H13 UNL     1      -4.467  -7.718  -0.602  1.00  0.00           H  
HETATM   89  H14 UNL     1      -3.481  -7.699  -2.834  1.00  0.00           H  
HETATM   90  H15 UNL     1      -1.243  -7.451  -2.933  1.00  0.00           H  
HETATM   91  H16 UNL     1      -0.181  -5.627  -1.735  1.00  0.00           H  
HETATM   92  H17 UNL     1      -1.181  -5.772  -0.256  1.00  0.00           H  
HETATM   93  H18 UNL     1       0.694  -7.895  -1.530  1.00  0.00           H  
HETATM   94  H19 UNL     1       1.193  -8.607   0.636  1.00  0.00           H  
HETATM   95  H20 UNL     1      -0.733  -6.329   1.570  1.00  0.00           H  
HETATM   96  H21 UNL     1      -0.772  -7.958   2.330  1.00  0.00           H  
HETATM   97  H22 UNL     1       0.660  -6.345   3.610  1.00  0.00           H  
HETATM   98  H23 UNL     1       1.665  -7.667   2.832  1.00  0.00           H  
HETATM   99  H24 UNL     1       2.004  -6.056   0.909  1.00  0.00           H  
HETATM  100  H25 UNL     1       1.028  -4.845   1.780  1.00  0.00           H  
HETATM  101  H26 UNL     1       2.625  -4.746   3.631  1.00  0.00           H  
HETATM  102  H27 UNL     1       3.392  -4.321   2.092  1.00  0.00           H  
HETATM  103  H28 UNL     1       3.641  -6.992   3.593  1.00  0.00           H  
HETATM  104  H29 UNL     1       4.837  -5.695   3.407  1.00  0.00           H  
HETATM  105  H30 UNL     1       5.236  -7.649   1.865  1.00  0.00           H  
HETATM  106  H31 UNL     1       3.733  -7.299   1.021  1.00  0.00           H  
HETATM  107  H32 UNL     1       5.705  -4.285  -1.440  1.00  0.00           H  
HETATM  108  H33 UNL     1       6.420  -3.475  -0.025  1.00  0.00           H  
HETATM  109  H34 UNL     1       3.695  -3.040  -1.334  1.00  0.00           H  
HETATM  110  H35 UNL     1       6.115  -1.153  -1.418  1.00  0.00           H  
HETATM  111  H36 UNL     1       5.587  -2.337  -2.684  1.00  0.00           H  
HETATM  112  H37 UNL     1       6.005  -0.092  -5.359  1.00  0.00           H  
HETATM  113  H38 UNL     1       0.261   0.527  -5.240  1.00  0.00           H  
HETATM  114  H39 UNL     1       0.090   1.647  -2.954  1.00  0.00           H  
HETATM  115  H40 UNL     1      -0.405  -0.055  -3.135  1.00  0.00           H  
HETATM  116  H41 UNL     1      -0.306  -0.510  -0.823  1.00  0.00           H  
HETATM  117  H42 UNL     1       0.112   2.832   0.894  1.00  0.00           H  
HETATM  118  H43 UNL     1      -0.661   4.939  -1.208  1.00  0.00           H  
HETATM  119  H44 UNL     1       0.764   6.643  -2.294  1.00  0.00           H  
HETATM  120  H45 UNL     1       3.302   7.428  -2.475  1.00  0.00           H  
HETATM  121  H46 UNL     1       4.111   6.134  -3.389  1.00  0.00           H  
HETATM  122  H47 UNL     1      -1.693   3.195  -1.409  1.00  0.00           H  
HETATM  123  H48 UNL     1      -1.901   2.551   1.368  1.00  0.00           H  
HETATM  124  H49 UNL     1      -2.230   1.033  -1.864  1.00  0.00           H  
HETATM  125  H50 UNL     1      -3.164   1.039   0.348  1.00  0.00           H  
HETATM  126  H51 UNL     1       2.233  -1.670   2.836  1.00  0.00           H  
HETATM  127  H52 UNL     1       1.750  -0.310   1.792  1.00  0.00           H  
HETATM  128  H53 UNL     1       4.570  -1.108   2.713  1.00  0.00           H  
HETATM  129  H54 UNL     1       4.215   0.417   1.749  1.00  0.00           H  
HETATM  130  H55 UNL     1       4.536   0.910   4.085  1.00  0.00           H  
HETATM  131  H56 UNL     1       3.254  -0.247   4.580  1.00  0.00           H  
HETATM  132  H57 UNL     1       1.563   1.053   3.424  1.00  0.00           H  
HETATM  133  H58 UNL     1       3.636   2.356   2.233  1.00  0.00           H  
HETATM  134  H59 UNL     1       2.283   1.353   5.823  1.00  0.00           H  
HETATM  135  H60 UNL     1       3.577   3.762   4.999  1.00  0.00           H  
HETATM  136  H61 UNL     1       0.778   3.290   6.100  1.00  0.00           H  
HETATM  137  H62 UNL     1       0.810   3.376   3.105  1.00  0.00           H  
HETATM  138  H63 UNL     1      -0.987   4.620   5.383  1.00  0.00           H  
HETATM  139  H64 UNL     1      -1.088   4.819   2.364  1.00  0.00           H  
HETATM  140  H65 UNL     1      -2.777   5.977   4.762  1.00  0.00           H  
HETATM  141  H66 UNL     1      -4.049   6.997   3.103  1.00  0.00           H  
HETATM  142  H67 UNL     1      -2.173   5.674   0.925  1.00  0.00           H  
HETATM  143  H68 UNL     1      -4.546   7.485   0.888  1.00  0.00           H  
HETATM  144  H69 UNL     1      -2.577   6.300  -1.149  1.00  0.00           H  
HETATM  145  H70 UNL     1      -5.294   6.493  -1.729  1.00  0.00           H  
HETATM  146  H71 UNL     1      -3.570   7.911  -2.835  1.00  0.00           H  
HETATM  147  H72 UNL     1      -4.591   8.559  -1.557  1.00  0.00           H  
HETATM  148  H73 UNL     1      -1.547   8.586  -1.503  1.00  0.00           H  
HETATM  149  H74 UNL     1      -2.485   9.903  -2.196  1.00  0.00           H  
HETATM  150  H75 UNL     1      -2.452   8.940   0.770  1.00  0.00           H  
HETATM  151  H76 UNL     1      -3.568  10.234   0.123  1.00  0.00           H  
HETATM  152  H77 UNL     1      -0.516  10.251   0.000  1.00  0.00           H  
HETATM  153  H78 UNL     1      -1.610  11.543  -0.565  1.00  0.00           H  
HETATM  154  H79 UNL     1      -2.340  10.749   2.121  1.00  0.00           H  
HETATM  155  H80 UNL     1      -1.802  12.368   1.560  1.00  0.00           H  
HETATM  156  H81 UNL     1      -0.612  11.123   2.117  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4    4   81
CONECT    4    5   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   91   92
CONECT   12   13   13   93
CONECT   13   14   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   99  100
CONECT   17   18  101  102
CONECT   18   19  103  104
CONECT   19   20  105  106
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  107  108
CONECT   24   25   51  109
CONECT   25   26  110  111
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  112
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  113
CONECT   34   35
CONECT   35   36  114  115
CONECT   36   37   49  116
CONECT   37   38
CONECT   38   39   47  117
CONECT   39   40   45
CONECT   40   41   41  118
CONECT   41   42  119
CONECT   42   43   44   44
CONECT   43  120  121
CONECT   44   45
CONECT   45   46   46
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50  124
CONECT   50  125
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57   58   59  132
CONECT   58  133
CONECT   59   60   61  134
CONECT   60  135
CONECT   61   62   62  136
CONECT   62   63  137
CONECT   63   64   64  138
CONECT   64   65  139
CONECT   65   66   66  140
CONECT   66   67  141
CONECT   67   68   68  142
CONECT   68   69  143
CONECT   69   70   71  144
CONECT   70  145
CONECT   71   72  146  147
CONECT   72   73  148  149
CONECT   73   74  150  151
CONECT   74   75  152  153
CONECT   75  154  155  156
END

HMDB0292259
     RDKit          3D
CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
156157  0  0  0  0  0  0  0  0999 V2000
   -5.0217   -2.4125   -3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.2011   -3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.4002   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.7330   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -3.9452   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -4.8420    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -6.0767    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -6.7133   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -7.1351   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -6.9977   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -6.3583   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -7.4177   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -7.7794    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -7.2554    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -6.7773    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -5.6822    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -5.1456    2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -6.2088    2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -6.7886    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -5.8305    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -6.0106    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -4.6873    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -3.7679   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -2.5991   -0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2404   -1.6924   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -0.7667   -2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    0.3015   -3.4078 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9396    1.2423   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.6567   -4.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.0934   -4.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.2311   -4.1092 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4792   -1.1831   -4.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.9271   -5.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.1621   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.6470   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.5431   -1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697    1.3170   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    2.5768   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8465    3.5870   -0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    4.7526   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    5.7106   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    5.4543   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    6.4166   -2.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    4.2767   -1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.3623   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    2.2768   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.5831   -0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2063    2.9473    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.1277   -0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    0.5287    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.9190    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.7813    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -2.3282    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -1.0051    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -0.3086    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.4335    3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.5226    3.6802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8275    2.4871    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    2.1685    5.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5146    2.8636    5.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    3.0310    5.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    3.5721    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    4.4288    4.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    4.9693    3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.8045    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    6.3762    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    6.2528    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    6.8888    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    6.8128   -0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5061    5.9019   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    8.0775   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    9.1004   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    9.6706   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   10.7199    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   11.2872    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -1.7896   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.1617   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -1.7602   -3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -4.1831   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -3.4068   -3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.4723   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.1013    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -3.5096    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -4.3745   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -4.4310    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -6.6459    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -6.1257   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -7.7182   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -7.6985   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -7.4505   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -5.6268   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -5.7721   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -7.8948   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -8.6071    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -6.3285    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -7.9581    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -6.3447    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -7.6669    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -6.0562    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -4.8455    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -4.7456    3.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -4.3211    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -6.9925    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -5.6951    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.6493    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -7.2985    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -4.2851   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -3.4754   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -3.0398   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -1.1534   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -2.3374   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.0924   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5269   -5.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.6473   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.0547   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -0.5098   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.8317    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    4.9387   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    6.6434   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    7.4285   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.1337   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    3.1949   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    2.5514    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.0335   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.0389    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.6697    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.3100    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1081    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.4174    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.9099    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.2473    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.0534    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.3563    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3525    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    3.7620    4.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    3.2899    6.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.3757    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.6203    5.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    4.8192    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    5.9767    4.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    6.9969    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    5.6735    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    7.4848    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    6.3002   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.4926   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    7.9111   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    8.5590   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    8.5858   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    9.9032   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    8.9402    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   10.2342    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   10.2515    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   11.5432   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   10.7485    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   12.3681    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   11.1231    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 24 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 49 36  1  0
 45 39  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 15 98  1  0
 16 99  1  0
 16100  1  0
 17101  1  0
 17102  1  0
 18103  1  0
 18104  1  0
 19105  1  0
 19106  1  0
 23107  1  0
 23108  1  0
 24109  1  6
 25110  1  0
 25111  1  0
 29112  1  0
 33113  1  0
 35114  1  0
 35115  1  0
 36116  1  1
 38117  1  1
 40118  1  0
 41119  1  0
 43120  1  0
 43121  1  0
 47122  1  6
 48123  1  0
 49124  1  6
 50125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 57132  1  6
 58133  1  0
 59134  1  1
 60135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 68143  1  0
 69144  1  1
 70145  1  0
 71146  1  0
 71147  1  0
 72148  1  0
 72149  1  0
 73150  1  0
 73151  1  0
 74152  1  0
 74153  1  0
 75154  1  0
 75155  1  0
 75156  1  0
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}({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)phosphinate	Generator

Chemical Formula

C₅₂H₈₁N₃O₁₈P₂

Average Molecular Weight

1098.171

Monoisotopic Molecular Weight

1097.499036776

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(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@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-47(59)68-38-42(71-48(60)35-29-33-44(58)43(57)32-27-23-21-20-22-26-31-41(56)30-25-6-4-2)39-69-74(64,65)73-75(66,67)70-40-45-49(61)50(62)51(72-45)55-37-36-46(53)54-52(55)63/h5,7,9-10,12-13,15-16,20-23,26-27,31-32,36-37,41-45,49-51,56-58,61-62H,3-4,6,8,11,14,17-19,24-25,28-30,33-35,38-40H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,22-20-,23-21+,31-26+,32-27+/t41-,42+,43-,44-,45+,49+,50+,51+/m0/s1

InChI Key

SGIJGUZIUJRCAG-OCUMSUKESA-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	5.12	ALOGPS
logP	6.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-0.02	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	42	ChemAxon
Refractivity	290.34 m³·mol⁻¹	ChemAxon
Polarizability	115.47 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]+	327.571	32859911
AllCCS	[M+H-H2O]+	328.104	32859911
AllCCS	[M+Na]+	326.885	32859911
AllCCS	[M+NH4]+	327.043	32859911
AllCCS	[M-H]-	311.373	32859911
AllCCS	[M+Na-2H]-	317.907	32859911
AllCCS	[M+HCOO]-	324.96	32859911
DeepCCS	[M+H]+	296.081	30932474
DeepCCS	[M-H]-	294.428	30932474
DeepCCS	[M-2H]-	328.461	30932474
DeepCCS	[M+Na]+	302.238	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(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Positive-QTOF	splash10-03di-9000000000-34c0be614ef0e9ff974a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Positive-QTOF	splash10-03dr-9210000003-782eb0e390b0e6c01797	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Positive-QTOF	splash10-00dm-2296303101-92e18d0ca59ed58ec669	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 10V, Negative-QTOF	splash10-0002-9030000101-97d287d66eaaa6cf30d8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 20V, Negative-QTOF	splash10-0fac-9226600400-aff98fa50a58daba43b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 40V, Negative-QTOF	splash10-067i-4229330210-19377c6b4343ba71724b	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(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0292259)

MOL for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D MOL for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D SDF for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D-SDF for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

PDB for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D PDB for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

SMILES for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

INCHI for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Structure for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D Structure for HMDB0292259 (CDP-DG(20:4(8Z,11Z,14Z,17Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra