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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 13:17:25 UTC

Update Date

2022-11-30 20:08:30 UTC

HMDB ID

HMDB0293262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)

Description

CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0) 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(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0), in particular, consists of one chain of one 5,6-epoxyeicosatrienoyl at the C-1 position and one chain of 10-methylundecanoyl 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(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)
  Mrv1652309172115172D          

 66 68  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
   -7.3686    1.5410    0.0000 O   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
  -16.9847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6988    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4129    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -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
  -10.6507    0.0838    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 54  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
 37 39  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

HMDB0293262
     RDKit          3D
CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)
138140  0  0  0  0  0  0  0  0999 V2000
   -5.3677    2.5009   -8.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    3.4609   -9.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    4.0747   -8.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    4.8483   -7.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    5.4514   -6.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    6.1966   -5.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    5.9262   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    4.7948   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    5.4301   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    5.1253   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    4.1417   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    4.9252    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    4.6594    2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    3.5377    2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    2.5445    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    3.2529    4.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    2.2033    4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.3006    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    1.9606    6.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.6349    7.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.5713    6.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -1.6681    7.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.7821    6.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.1359    5.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -2.2611    5.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2120   -1.8622    3.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.6238    3.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -2.3668    1.3877 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7987   -3.7789    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.7125    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -1.5869    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.0612    1.0074 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0344    0.4511    2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.6034    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.8243    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.4180    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.1689    0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8485    1.4258   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    2.3861   -1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5099    1.9086   -2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.8572   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.3655   -3.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.9552   -4.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    0.4783   -5.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.0049   -3.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    2.4689   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    3.4507   -1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    3.5112   -1.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4102    4.7234   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    3.3166   -0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4468    4.4085    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -3.6603    5.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.9629    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -3.0588    5.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -5.3641    5.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -5.5205    5.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -4.8816    5.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -5.1983    3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -4.8271    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -5.1783    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -4.7589    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -5.0355   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -6.5096   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -7.3187   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -6.6295   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    2.8320   -8.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.4978   -9.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    2.3998   -7.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    4.2443   -9.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    2.9126   -9.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    3.2790   -7.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    4.7909   -8.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    5.6809   -7.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    4.1789   -6.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    6.2163   -6.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    4.6680   -5.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    7.0576   -5.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    6.5531   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    4.2357   -3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    4.1326   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.1811   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)
  Mrv1652309172115172D          

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M  END
> <DATABASE_ID>
HMDB0293262

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC)(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)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H73N3O16P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-35-36(61-35)25-22-27-39(48)57-30-34(60-40(49)26-21-18-15-14-16-19-23-33(2)3)31-58-64(53,54)63-65(55,56)59-32-37-41(50)42(51)43(62-37)47-29-28-38(45)46-44(47)52/h8-9,11-12,17,20,28-29,33-37,41-43,50-51H,4-7,10,13-16,18-19,21-27,30-32H2,1-3H3,(H,53,54)(H,55,56)(H2,45,46,52)/b9-8-,12-11-,20-17-/t34-,35?,36?,37-,41-,42-,43-/m1/s1

> <INCHI_KEY>
OQDWNGLQUBVSMT-NUXGSCBTSA-N

> <FORMULA>
C44H73N3O16P2

> <MOLECULAR_WEIGHT>
962.021

> <EXACT_MASS>
961.446607279

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
101.0339852693649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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)-2-[(10-methylundecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
7.013516678333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255681033752

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631677225706333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03196114206762035

> <JCHEM_POLAR_SURFACE_AREA>
275.8

> <JCHEM_REFRACTIVITY>
243.02880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(10-methylundecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0293262
     RDKit          3D
CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)
138140  0  0  0  0  0  0  0  0999 V2000
   -5.3677    2.5009   -8.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    3.4609   -9.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    4.0747   -8.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    4.8483   -7.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    5.4514   -6.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    6.1966   -5.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    5.9262   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    4.7948   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    5.4301   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    5.1253   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    4.1417   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    4.9252    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    4.6594    2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    3.5377    2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    2.5445    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    3.2529    4.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    2.2033    4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.3006    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    1.9606    6.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.6349    7.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.5713    6.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -1.6681    7.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.7821    6.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.1359    5.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -2.2611    5.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2120   -1.8622    3.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.6238    3.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -2.3668    1.3877 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7987   -3.7789    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.7125    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -1.5869    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.0612    1.0074 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0344    0.4511    2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.6034    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.8243    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.4180    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.1689    0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8485    1.4258   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    2.3861   -1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5099    1.9086   -2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.8572   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.3655   -3.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.9552   -4.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    0.4783   -5.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.0049   -3.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    2.4689   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    3.4507   -1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    3.5112   -1.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4102    4.7234   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    3.3166   -0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4468    4.4085    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -3.6603    5.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.9629    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -3.0588    5.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -5.3641    5.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -5.5205    5.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -4.8816    5.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -5.1983    3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -4.8271    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -5.1783    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -4.7589    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -5.0355   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -6.5096   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -7.3187   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -6.6295   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    2.8320   -8.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.4978   -9.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    2.3998   -7.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    4.2443   -9.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    2.9126   -9.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    3.2790   -7.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    4.7909   -8.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    5.6809   -7.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    4.1789   -6.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    6.2163   -6.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    4.6680   -5.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    7.0576   -5.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    6.5531   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    4.2357   -3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    4.1326   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.1811   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    5.6305   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    3.3568    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    3.6849   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    5.7667    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    5.2486    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    4.0031    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.9573    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    1.9541    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.2625    5.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    1.6960    4.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.3565    5.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    2.7233    7.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    2.2113    7.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    0.6701    8.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5716    7.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -2.5703    6.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -2.7576    5.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.6975    5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.7941    3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -2.1190    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.2266   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    0.6270   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    2.2181    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.7709    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.5738    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    2.7395   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.3817   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.4868   -4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    0.6383   -6.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.0197   -5.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    3.5441   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    5.3547   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.1603   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    4.1928    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -5.7735    6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -6.0330    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5142   -5.6951   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)            
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  O   UNK     0     -13.755   2.876   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.551  -1.383   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.551  -2.823   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.884  -0.612   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.217  -1.383   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.550  -0.612   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.883  -1.383   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.216  -0.612   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.549  -1.383   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -15.882  -0.612   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -17.215  -1.383   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -18.548  -0.612   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -19.881  -1.383   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.881   0.156   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   54                                                       
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   39                                                  
CONECT   38   37   39                                                       
CONECT   39   37   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   53                                                       
CONECT   53   52                                                            
CONECT   54    6   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0293262
HETATM    1  C1  UNL     1      -5.368   2.501  -8.618  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.348   3.461  -9.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.490   4.075  -8.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.329   4.848  -7.097  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.409   5.451  -6.029  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.210   6.197  -5.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.266   5.926  -3.783  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.493   4.795  -3.176  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.581   5.430  -2.187  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.613   5.125  -0.927  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.521   4.142  -0.301  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.282   4.925   0.741  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.253   4.659   2.025  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.452   3.538   2.559  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.349   2.544   3.312  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.954   3.253   4.403  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.145   2.203   4.711  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.800   2.301   5.347  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.794   1.961   6.797  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.243   0.635   7.223  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.576  -0.571   6.863  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.122  -1.668   7.291  1.00  0.00           O  
HETATM   23  O3  UNL     1      -1.423  -0.782   6.128  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.975  -2.136   5.960  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.266  -2.261   5.206  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.212  -1.862   3.732  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.669  -2.624   3.027  1.00  0.00           O  
HETATM   28  P1  UNL     1      -0.755  -2.367   1.388  1.00  0.00           P  
HETATM   29  O5  UNL     1      -0.799  -3.779   0.736  1.00  0.00           O  
HETATM   30  O6  UNL     1       0.707  -1.712   0.773  1.00  0.00           O  
HETATM   31  O7  UNL     1      -2.104  -1.587   0.830  1.00  0.00           O  
HETATM   32  P2  UNL     1      -2.153   0.061   1.007  1.00  0.00           P  
HETATM   33  O8  UNL     1      -2.034   0.451   2.446  1.00  0.00           O  
HETATM   34  O9  UNL     1      -3.684   0.603   0.477  1.00  0.00           O  
HETATM   35  O10 UNL     1      -0.929   0.824   0.137  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.057   1.418   1.005  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.058   2.169   0.341  1.00  0.00           C  
HETATM   38  O11 UNL     1       1.848   1.426  -0.512  1.00  0.00           O  
HETATM   39  C26 UNL     1       2.693   2.386  -1.044  1.00  0.00           C  
HETATM   40  N1  UNL     1       3.510   1.909  -2.109  1.00  0.00           N  
HETATM   41  C27 UNL     1       3.103   0.857  -2.840  1.00  0.00           C  
HETATM   42  C28 UNL     1       3.871   0.366  -3.898  1.00  0.00           C  
HETATM   43  C29 UNL     1       5.081   0.955  -4.220  1.00  0.00           C  
HETATM   44  N2  UNL     1       5.885   0.478  -5.288  1.00  0.00           N  
HETATM   45  N3  UNL     1       5.445   2.005  -3.458  1.00  0.00           N  
HETATM   46  C30 UNL     1       4.676   2.469  -2.428  1.00  0.00           C  
HETATM   47  O12 UNL     1       5.069   3.451  -1.755  1.00  0.00           O  
HETATM   48  C31 UNL     1       1.791   3.511  -1.410  1.00  0.00           C  
HETATM   49  O13 UNL     1       2.410   4.723  -1.037  1.00  0.00           O  
HETATM   50  C32 UNL     1       0.606   3.317  -0.490  1.00  0.00           C  
HETATM   51  O14 UNL     1       0.447   4.408   0.370  1.00  0.00           O  
HETATM   52  O15 UNL     1       0.694  -3.660   5.195  1.00  0.00           O  
HETATM   53  C33 UNL     1       1.961  -3.963   5.619  1.00  0.00           C  
HETATM   54  O16 UNL     1       2.739  -3.059   5.996  1.00  0.00           O  
HETATM   55  C34 UNL     1       2.444  -5.364   5.642  1.00  0.00           C  
HETATM   56  C35 UNL     1       3.875  -5.521   5.959  1.00  0.00           C  
HETATM   57  C36 UNL     1       4.915  -4.882   5.150  1.00  0.00           C  
HETATM   58  C37 UNL     1       5.075  -5.198   3.712  1.00  0.00           C  
HETATM   59  C38 UNL     1       3.927  -4.827   2.860  1.00  0.00           C  
HETATM   60  C39 UNL     1       4.184  -5.178   1.382  1.00  0.00           C  
HETATM   61  C40 UNL     1       2.939  -4.759   0.647  1.00  0.00           C  
HETATM   62  C41 UNL     1       2.956  -5.036  -0.821  1.00  0.00           C  
HETATM   63  C42 UNL     1       3.123  -6.510  -1.122  1.00  0.00           C  
HETATM   64  C43 UNL     1       1.982  -7.319  -0.516  1.00  0.00           C  
HETATM   65  C44 UNL     1       3.085  -6.630  -2.649  1.00  0.00           C  
HETATM   66  H1  UNL     1      -6.397   2.832  -8.884  1.00  0.00           H  
HETATM   67  H2  UNL     1      -5.216   1.498  -9.057  1.00  0.00           H  
HETATM   68  H3  UNL     1      -5.249   2.400  -7.512  1.00  0.00           H  
HETATM   69  H4  UNL     1      -4.867   4.244  -9.744  1.00  0.00           H  
HETATM   70  H5  UNL     1      -3.725   2.913  -9.917  1.00  0.00           H  
HETATM   71  H6  UNL     1      -2.919   3.279  -7.550  1.00  0.00           H  
HETATM   72  H7  UNL     1      -2.794   4.791  -8.593  1.00  0.00           H  
HETATM   73  H8  UNL     1      -4.809   5.681  -7.625  1.00  0.00           H  
HETATM   74  H9  UNL     1      -5.015   4.179  -6.563  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.765   6.216  -6.593  1.00  0.00           H  
HETATM   76  H11 UNL     1      -2.784   4.668  -5.639  1.00  0.00           H  
HETATM   77  H12 UNL     1      -4.829   7.058  -5.410  1.00  0.00           H  
HETATM   78  H13 UNL     1      -4.905   6.553  -3.134  1.00  0.00           H  
HETATM   79  H14 UNL     1      -2.879   4.236  -3.900  1.00  0.00           H  
HETATM   80  H15 UNL     1      -4.256   4.133  -2.731  1.00  0.00           H  
HETATM   81  H16 UNL     1      -1.862   6.181  -2.567  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.916   5.631  -0.256  1.00  0.00           H  
HETATM   83  H18 UNL     1      -2.880   3.357   0.130  1.00  0.00           H  
HETATM   84  H19 UNL     1      -4.269   3.685  -0.963  1.00  0.00           H  
HETATM   85  H20 UNL     1      -4.896   5.767   0.430  1.00  0.00           H  
HETATM   86  H21 UNL     1      -4.818   5.249   2.754  1.00  0.00           H  
HETATM   87  H22 UNL     1      -2.736   4.003   3.293  1.00  0.00           H  
HETATM   88  H23 UNL     1      -2.882   2.957   1.865  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.988   1.954   2.660  1.00  0.00           H  
HETATM   90  H25 UNL     1      -4.696   1.262   5.045  1.00  0.00           H  
HETATM   91  H26 UNL     1      -2.016   1.696   4.865  1.00  0.00           H  
HETATM   92  H27 UNL     1      -2.447   3.357   5.256  1.00  0.00           H  
HETATM   93  H28 UNL     1      -3.432   2.723   7.318  1.00  0.00           H  
HETATM   94  H29 UNL     1      -1.756   2.211   7.166  1.00  0.00           H  
HETATM   95  H30 UNL     1      -3.244   0.670   8.379  1.00  0.00           H  
HETATM   96  H31 UNL     1      -4.365   0.572   7.007  1.00  0.00           H  
HETATM   97  H32 UNL     1      -0.795  -2.570   6.991  1.00  0.00           H  
HETATM   98  H33 UNL     1      -1.813  -2.758   5.549  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.094  -1.697   5.648  1.00  0.00           H  
HETATM  100  H35 UNL     1       0.014  -0.794   3.602  1.00  0.00           H  
HETATM  101  H36 UNL     1       1.252  -2.119   3.355  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.436  -1.227  -0.042  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.630   0.627  -0.508  1.00  0.00           H  
HETATM  104  H39 UNL     1      -0.660   2.218   1.538  1.00  0.00           H  
HETATM  105  H40 UNL     1       0.348   0.771   1.789  1.00  0.00           H  
HETATM  106  H41 UNL     1       1.728   2.574   1.131  1.00  0.00           H  
HETATM  107  H42 UNL     1       3.316   2.740  -0.167  1.00  0.00           H  
HETATM  108  H43 UNL     1       2.145   0.382  -2.592  1.00  0.00           H  
HETATM  109  H44 UNL     1       3.542  -0.487  -4.494  1.00  0.00           H  
HETATM  110  H45 UNL     1       5.555   0.638  -6.255  1.00  0.00           H  
HETATM  111  H46 UNL     1       6.784  -0.020  -5.148  1.00  0.00           H  
HETATM  112  H47 UNL     1       1.465   3.544  -2.467  1.00  0.00           H  
HETATM  113  H48 UNL     1       1.811   5.355  -0.608  1.00  0.00           H  
HETATM  114  H49 UNL     1      -0.331   3.160  -1.024  1.00  0.00           H  
HETATM  115  H50 UNL     1      -0.167   4.193   1.111  1.00  0.00           H  
HETATM  116  H51 UNL     1       1.913  -5.774   6.611  1.00  0.00           H  
HETATM  117  H52 UNL     1       2.050  -6.033   4.893  1.00  0.00           H  
HETATM  118  H53 UNL     1       4.086  -6.630   5.981  1.00  0.00           H  
HETATM  119  H54 UNL     1       4.041  -5.221   7.051  1.00  0.00           H  
HETATM  120  H55 UNL     1       4.949  -3.750   5.314  1.00  0.00           H  
HETATM  121  H56 UNL     1       5.913  -5.182   5.643  1.00  0.00           H  
HETATM  122  H57 UNL     1       6.042  -4.759   3.299  1.00  0.00           H  
HETATM  123  H58 UNL     1       5.253  -6.313   3.572  1.00  0.00           H  
HETATM  124  H59 UNL     1       3.781  -3.712   2.916  1.00  0.00           H  
HETATM  125  H60 UNL     1       3.023  -5.376   3.111  1.00  0.00           H  
HETATM  126  H61 UNL     1       4.443  -6.224   1.246  1.00  0.00           H  
HETATM  127  H62 UNL     1       5.023  -4.533   1.062  1.00  0.00           H  
HETATM  128  H63 UNL     1       2.077  -5.312   1.095  1.00  0.00           H  
HETATM  129  H64 UNL     1       2.719  -3.676   0.780  1.00  0.00           H  
HETATM  130  H65 UNL     1       3.720  -4.415  -1.307  1.00  0.00           H  
HETATM  131  H66 UNL     1       1.969  -4.736  -1.225  1.00  0.00           H  
HETATM  132  H67 UNL     1       4.062  -6.906  -0.706  1.00  0.00           H  
HETATM  133  H68 UNL     1       1.778  -8.240  -1.092  1.00  0.00           H  
HETATM  134  H69 UNL     1       1.042  -6.728  -0.513  1.00  0.00           H  
HETATM  135  H70 UNL     1       2.204  -7.644   0.514  1.00  0.00           H  
HETATM  136  H71 UNL     1       3.700  -7.488  -2.994  1.00  0.00           H  
HETATM  137  H72 UNL     1       2.013  -6.761  -2.933  1.00  0.00           H  
HETATM  138  H73 UNL     1       3.514  -5.695  -3.064  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   13   85
CONECT   13   14   86
CONECT   14   15   87   88
CONECT   15   16   17   89
CONECT   16   17
CONECT   17   18   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   97   98
CONECT   25   26   52   99
CONECT   26   27  100  101
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37  104  105
CONECT   37   38   50  106
CONECT   38   39
CONECT   39   40   48  107
CONECT   40   41   46
CONECT   41   42   42  108
CONECT   42   43  109
CONECT   43   44   45   45
CONECT   44  110  111
CONECT   45   46
CONECT   46   47   47
CONECT   48   49   50  112
CONECT   49  113
CONECT   50   51  114
CONECT   51  115
CONECT   52   53
CONECT   53   54   54   55
CONECT   55   56  116  117
CONECT   56   57  118  119
CONECT   57   58  120  121
CONECT   58   59  122  123
CONECT   59   60  124  125
CONECT   60   61  126  127
CONECT   61   62  128  129
CONECT   62   63  130  131
CONECT   63   64   65  132
CONECT   64  133  134  135
CONECT   65  136  137  138
END

HMDB0293262
     RDKit          3D
CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0)
138140  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(10-methylundecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphoryl}oxy)phosphinate	Generator

Chemical Formula

C₄₄H₇₃N₃O₁₆P₂

Average Molecular Weight

962.021

Monoisotopic Molecular Weight

961.446607279

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(10-methylundecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)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)-2-[(10-methylundecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC)(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)CCCCCCCCC(C)C

InChI Identifier

InChI=1S/C44H73N3O16P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-35-36(61-35)25-22-27-39(48)57-30-34(60-40(49)26-21-18-15-14-16-19-23-33(2)3)31-58-64(53,54)63-65(55,56)59-32-37-41(50)42(51)43(62-37)47-29-28-38(45)46-44(47)52/h8-9,11-12,17,20,28-29,33-37,41-43,50-51H,4-7,10,13-16,18-19,21-27,30-32H2,1-3H3,(H,53,54)(H,55,56)(H2,45,46,52)/b9-8-,12-11-,20-17-/t34-,35?,36?,37-,41-,42-,43-/m1/s1

InChI Key

OQDWNGLQUBVSMT-NUXGSCBTSA-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	5.23	ALOGPS
logP	7.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	275.8 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	243.03 m³·mol⁻¹	ChemAxon
Polarizability	101.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	293.977	32859911
AllCCS	[M+H-H2O]+	294.288	32859911
AllCCS	[M+Na]+	293.552	32859911
AllCCS	[M+NH4]+	293.652	32859911
AllCCS	[M-H]-	289.667	32859911
AllCCS	[M+Na-2H]-	296.613	32859911
AllCCS	[M+HCOO]-	304.188	32859911
DeepCCS	[M+H]+	248.95	30932474
DeepCCS	[M-H]-	247.206	30932474
DeepCCS	[M-2H]-	281.656	30932474
DeepCCS	[M+Na]+	256.371	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0) (HMDB0293262)

MOL for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

3D MOL for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

3D SDF for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

3D-SDF for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

PDB for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

3D PDB for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

SMILES for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

INCHI for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

Structure for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

3D Structure for HMDB0293262 (CDP-DG(20:3(8Z,11Z,14Z)-O(5,6)/i-12:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices