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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 19:47:13 UTC

Update Date

2022-11-30 20:03:45 UTC

HMDB ID

HMDB0282717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))

Description

PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines 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, phosphatidylserines 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. PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)), in particular, consists of one chain of one 8Z,11Z,14Z,17Z-eicosapentaenoyl at the C-1 position and one chain of 15-oxo-eicosatetraenoyl 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 PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs 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 PS backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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

PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309132121472D          

 60 59  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
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8987    2.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    1.1847    0.0000 O   0  0  0  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   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2680   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9821   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 39  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  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
M  END

HMDB0282717
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
131130  0  0  0  0  0  0  0  0999 V2000
   12.6094    6.2390    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    5.1822    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1404    4.4920    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    3.1894    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5301    2.2447    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    1.2100    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343    0.9789   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.7266   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    2.3753   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    2.4404   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    1.9045   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    1.0032   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368   -0.2413   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -0.9586   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927   -1.5916    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -0.7384    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0079   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.9002   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.0579   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.6541   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.7907   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.0031   -1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.4672   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.6635   -0.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7664   -1.2004   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.4161   -1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -2.9469   -3.4850 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1935   -2.4521   -4.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.3593   -4.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -4.6352   -3.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -4.9967   -3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -6.4917   -2.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8082   -7.1154   -2.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -6.7693   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -6.2907   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -7.5342   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.4410    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.1796    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.1416    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.9040    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.6406    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789   -1.5869    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552   -2.1725    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   -1.6086    3.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -0.2442    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.0061    3.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320   -0.8584    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0994   -2.2824    3.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7806   -2.9562    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3474   -2.4991    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298   -1.1053    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0536   -0.7039   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1153    0.7115   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6938    1.0847   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5036    1.6945    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7677    3.1144   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1347    4.1108    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3580    5.5393    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    5.8645   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423    6.6095    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9123    7.0972    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    5.8112    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    5.8258    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642    4.5860    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8435    5.0542    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014    2.7962    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1938    1.6869    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7583    2.7225    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2878    0.4176    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557    0.0234   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481    0.9069   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    2.3900   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    2.9065   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899    3.0011   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    2.7964   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3227    1.5419   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089    1.4605   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.8265   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -0.2935   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -1.7425   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -2.3673   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -2.2577    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.3675    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    0.0203    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.8713   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.4349    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.4836   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -1.5446   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.7259   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.6783   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.4131   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.6625    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.5434    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.4345   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -1.2709   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -2.7968   -4.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6491   -4.5654   -3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -6.9455   -3.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -8.1386   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3526   -8.4433   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.3046    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7152   -0.5974    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   -2.2886    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321   -3.2122    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -2.1920    4.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1232    0.2591    4.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887    0.3637    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3631    1.0754    3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -0.3601    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6583   -2.6937    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098   -2.7938    3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8195   -4.1032    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0050   -0.3210    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  5  6  1  0
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 11 12  1  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
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 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
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 45 46  1  0
 46 47  2  0
 47 48  1  0
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 19 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  1
 25 94  1  0
 25 95  1  0
 29 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  6
 33100  1  0
 33101  1  0
 36102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 44110  1  0
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 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
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 55122  1  0
 56123  1  0
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 57125  1  0
 57126  1  0
 58127  1  0
 58128  1  0
 59129  1  0
 59130  1  0
 59131  1  0
M  END

PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309132121472D          

 60 59  0  0  1  0            999 V2000
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  1 18  1  0  0  0  0
  2  1  1  0  0  0  0
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  6 39  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
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 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  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
M  END
> <DATABASE_ID>
HMDB0282717

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-26-23-20-17-18-21-24-27-31-35-41(48)34-30-6-4-2/h5,7,9-10,12-13,15-18,23-24,26-27,31,35,42-43H,3-4,6,8,11,14,19-22,25,28-30,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,16-15-,18-17-,26-23-,27-24-,35-31+/t42-,43+/m1/s1

> <INCHI_KEY>
VTSJYCVBRXEEHM-AHLSOWHESA-N

> <FORMULA>
C46H72NO11P

> <MOLECULAR_WEIGHT>
846.052

> <EXACT_MASS>
845.48429914

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
96.81564181538783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
9.33521014127794

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960899583583

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680343062645793

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850068

> <JCHEM_POLAR_SURFACE_AREA>
188.74999999999997

> <JCHEM_REFRACTIVITY>
243.19270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0282717
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
131130  0  0  0  0  0  0  0  0999 V2000
   12.6094    6.2390    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    5.1822    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1404    4.4920    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    3.1894    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5301    2.2447    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    1.2100    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343    0.9789   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.7266   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    2.3753   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    2.4404   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    1.9045   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
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HETATM   42  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -25.834   0.778   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -32.499  -1.433   0.000  0.00  0.00           C+0
CONECT    1   18    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    7                                                       
CONECT    5    3                                                            
CONECT    6    3   39                                                       
CONECT    7    4   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    8    9    7   11                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

COMPND    HMDB0282717
HETATM    1  C1  UNL     1      12.609   6.239   2.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.058   5.182   1.464  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.140   4.492   0.757  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.292   3.189   0.876  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.530   2.245   1.632  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.812   1.210   0.906  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.634   0.979  -0.362  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.121   1.727  -1.480  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.196   2.375  -2.416  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.936   2.440  -2.390  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.959   1.904  -1.431  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.088   1.003  -2.216  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.837  -0.241  -1.950  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.372  -0.959  -0.801  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.293  -1.592   0.023  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.259  -0.738   0.614  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.334   0.008  -0.276  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.553  -0.900  -1.201  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.636  -0.058  -2.044  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.593   0.654  -1.261  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.788   1.791  -0.833  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.422  -0.003  -1.041  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.293   0.467  -0.340  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.700  -0.663  -0.404  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.766  -1.200  -1.838  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.438  -2.416  -1.878  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.444  -2.947  -3.485  1.00  0.00           P  
HETATM   28  O4  UNL     1      -0.194  -2.452  -4.184  1.00  0.00           O  
HETATM   29  O5  UNL     1      -2.788  -2.359  -4.296  1.00  0.00           O  
HETATM   30  O6  UNL     1      -1.376  -4.635  -3.462  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.109  -4.997  -3.057  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.095  -6.492  -2.986  1.00  0.00           C  
HETATM   33  N1  UNL     1      -0.808  -7.115  -2.058  1.00  0.00           N  
HETATM   34  C26 UNL     1       1.497  -6.769  -2.550  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.457  -6.291  -3.224  1.00  0.00           O  
HETATM   36  O8  UNL     1       1.756  -7.534  -1.433  1.00  0.00           O  
HETATM   37  O9  UNL     1      -1.950  -0.441   0.147  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.528  -1.180   1.148  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.874  -2.142   1.641  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.922  -0.904   1.689  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.820  -1.641   0.730  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.279  -1.587   1.003  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.555  -2.173   2.313  1.00  0.00           C  
HETATM   44  C32 UNL     1      -7.149  -1.609   3.342  1.00  0.00           C  
HETATM   45  C33 UNL     1      -7.639  -0.244   3.315  1.00  0.00           C  
HETATM   46  C34 UNL     1      -9.050  -0.006   3.403  1.00  0.00           C  
HETATM   47  C35 UNL     1     -10.032  -0.858   3.414  1.00  0.00           C  
HETATM   48  C36 UNL     1     -10.099  -2.282   3.341  1.00  0.00           C  
HETATM   49  C37 UNL     1     -10.781  -2.956   2.233  1.00  0.00           C  
HETATM   50  C38 UNL     1     -11.347  -2.499   1.179  1.00  0.00           C  
HETATM   51  C39 UNL     1     -11.430  -1.105   0.839  1.00  0.00           C  
HETATM   52  C40 UNL     1     -12.054  -0.704  -0.280  1.00  0.00           C  
HETATM   53  C41 UNL     1     -12.115   0.711  -0.586  1.00  0.00           C  
HETATM   54  O11 UNL     1     -12.694   1.085  -1.621  1.00  0.00           O  
HETATM   55  C42 UNL     1     -11.504   1.695   0.312  1.00  0.00           C  
HETATM   56  C43 UNL     1     -11.768   3.114  -0.187  1.00  0.00           C  
HETATM   57  C44 UNL     1     -11.135   4.111   0.770  1.00  0.00           C  
HETATM   58  C45 UNL     1     -11.358   5.539   0.346  1.00  0.00           C  
HETATM   59  C46 UNL     1     -10.778   5.865  -0.991  1.00  0.00           C  
HETATM   60  H1  UNL     1      13.542   6.610   1.988  1.00  0.00           H  
HETATM   61  H2  UNL     1      11.912   7.097   2.519  1.00  0.00           H  
HETATM   62  H3  UNL     1      12.717   5.811   3.454  1.00  0.00           H  
HETATM   63  H4  UNL     1      11.551   5.826   0.675  1.00  0.00           H  
HETATM   64  H5  UNL     1      11.264   4.586   1.885  1.00  0.00           H  
HETATM   65  H6  UNL     1      13.843   5.054   0.111  1.00  0.00           H  
HETATM   66  H7  UNL     1      14.201   2.796   0.354  1.00  0.00           H  
HETATM   67  H8  UNL     1      13.194   1.687   2.396  1.00  0.00           H  
HETATM   68  H9  UNL     1      11.758   2.722   2.311  1.00  0.00           H  
HETATM   69  H10 UNL     1      11.288   0.418   1.586  1.00  0.00           H  
HETATM   70  H11 UNL     1      11.056   0.023  -0.571  1.00  0.00           H  
HETATM   71  H12 UNL     1      12.648   0.907  -2.154  1.00  0.00           H  
HETATM   72  H13 UNL     1      12.997   2.390  -1.309  1.00  0.00           H  
HETATM   73  H14 UNL     1      11.713   2.907  -3.314  1.00  0.00           H  
HETATM   74  H15 UNL     1       9.390   3.001  -3.245  1.00  0.00           H  
HETATM   75  H16 UNL     1       8.274   2.796  -1.172  1.00  0.00           H  
HETATM   76  H17 UNL     1       9.323   1.542  -0.488  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.609   1.461  -3.123  1.00  0.00           H  
HETATM   78  H19 UNL     1       7.171  -0.827  -2.658  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.912  -0.293  -0.077  1.00  0.00           H  
HETATM   80  H21 UNL     1       9.075  -1.743  -1.169  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.824  -2.367  -0.653  1.00  0.00           H  
HETATM   82  H23 UNL     1       7.788  -2.258   0.812  1.00  0.00           H  
HETATM   83  H24 UNL     1       5.596  -1.368   1.290  1.00  0.00           H  
HETATM   84  H25 UNL     1       6.686   0.020   1.329  1.00  0.00           H  
HETATM   85  H26 UNL     1       5.709   0.871  -0.800  1.00  0.00           H  
HETATM   86  H27 UNL     1       4.528   0.435   0.420  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.874  -1.484  -0.521  1.00  0.00           H  
HETATM   88  H29 UNL     1       5.142  -1.545  -1.842  1.00  0.00           H  
HETATM   89  H30 UNL     1       3.120  -0.726  -2.771  1.00  0.00           H  
HETATM   90  H31 UNL     1       4.215   0.678  -2.661  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.095   1.413  -0.714  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.604   0.662   0.718  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.254  -1.543   0.170  1.00  0.00           H  
HETATM   94  H35 UNL     1      -1.344  -0.434  -2.409  1.00  0.00           H  
HETATM   95  H36 UNL     1       0.227  -1.271  -2.283  1.00  0.00           H  
HETATM   96  H37 UNL     1      -3.635  -2.797  -4.073  1.00  0.00           H  
HETATM   97  H38 UNL     1       0.065  -4.517  -2.056  1.00  0.00           H  
HETATM   98  H39 UNL     1       0.649  -4.565  -3.743  1.00  0.00           H  
HETATM   99  H40 UNL     1      -0.019  -6.946  -3.996  1.00  0.00           H  
HETATM  100  H41 UNL     1      -0.747  -8.139  -2.036  1.00  0.00           H  
HETATM  101  H42 UNL     1      -0.786  -6.654  -1.139  1.00  0.00           H  
HETATM  102  H43 UNL     1       1.353  -8.443  -1.360  1.00  0.00           H  
HETATM  103  H44 UNL     1      -4.023  -1.305   2.713  1.00  0.00           H  
HETATM  104  H45 UNL     1      -4.102   0.179   1.730  1.00  0.00           H  
HETATM  105  H46 UNL     1      -4.456  -2.710   0.730  1.00  0.00           H  
HETATM  106  H47 UNL     1      -4.635  -1.189  -0.293  1.00  0.00           H  
HETATM  107  H48 UNL     1      -6.715  -0.597   0.869  1.00  0.00           H  
HETATM  108  H49 UNL     1      -6.756  -2.289   0.224  1.00  0.00           H  
HETATM  109  H50 UNL     1      -6.232  -3.212   2.471  1.00  0.00           H  
HETATM  110  H51 UNL     1      -7.229  -2.192   4.306  1.00  0.00           H  
HETATM  111  H52 UNL     1      -7.123   0.259   4.237  1.00  0.00           H  
HETATM  112  H53 UNL     1      -7.189   0.364   2.461  1.00  0.00           H  
HETATM  113  H54 UNL     1      -9.363   1.075   3.472  1.00  0.00           H  
HETATM  114  H55 UNL     1     -11.068  -0.360   3.569  1.00  0.00           H  
HETATM  115  H56 UNL     1     -10.658  -2.694   4.300  1.00  0.00           H  
HETATM  116  H57 UNL     1      -9.110  -2.794   3.505  1.00  0.00           H  
HETATM  117  H58 UNL     1     -10.819  -4.103   2.307  1.00  0.00           H  
HETATM  118  H59 UNL     1     -11.829  -3.199   0.435  1.00  0.00           H  
HETATM  119  H60 UNL     1     -11.005  -0.321   1.405  1.00  0.00           H  
HETATM  120  H61 UNL     1     -12.484  -1.437  -0.913  1.00  0.00           H  
HETATM  121  H62 UNL     1     -10.392   1.536   0.373  1.00  0.00           H  
HETATM  122  H63 UNL     1     -11.893   1.632   1.357  1.00  0.00           H  
HETATM  123  H64 UNL     1     -11.340   3.219  -1.193  1.00  0.00           H  
HETATM  124  H65 UNL     1     -12.846   3.313  -0.195  1.00  0.00           H  
HETATM  125  H66 UNL     1     -10.026   3.930   0.844  1.00  0.00           H  
HETATM  126  H67 UNL     1     -11.615   3.968   1.759  1.00  0.00           H  
HETATM  127  H68 UNL     1     -12.453   5.735   0.367  1.00  0.00           H  
HETATM  128  H69 UNL     1     -10.882   6.207   1.095  1.00  0.00           H  
HETATM  129  H70 UNL     1     -10.243   6.851  -0.990  1.00  0.00           H  
HETATM  130  H71 UNL     1      -9.992   5.117  -1.270  1.00  0.00           H  
HETATM  131  H72 UNL     1     -11.537   5.889  -1.799  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   91   92
CONECT   24   25   37   93
CONECT   25   26   94   95
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   96
CONECT   30   31
CONECT   31   32   97   98
CONECT   32   33   34   99
CONECT   33  100  101
CONECT   34   35   35   36
CONECT   36  102
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  103  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44   44  109
CONECT   44   45  110
CONECT   45   46  111  112
CONECT   46   47   47  113
CONECT   47   48  114
CONECT   48   49  115  116
CONECT   49   50   50  117
CONECT   50   51  118
CONECT   51   52   52  119
CONECT   52   53  120
CONECT   53   54   54   55
CONECT   55   56  121  122
CONECT   56   57  123  124
CONECT   57   58  125  126
CONECT   58   59  127  128
CONECT   59  129  130  131
END

HMDB0282717
     RDKit          3D
PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
131130  0  0  0  0  0  0  0  0999 V2000
   12.6094    6.2390    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    5.1822    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1404    4.4920    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    3.1894    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5301    2.2447    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    1.2100    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343    0.9789   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.7266   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    2.3753   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    2.4404   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    1.9045   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    1.0032   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368   -0.2413   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -0.9586   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927   -1.5916    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₆H₇₂NO₁₁P

Average Molecular Weight

846.052

Monoisotopic Molecular Weight

845.48429914

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propanoic 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)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC

InChI Identifier

InChI=1S/C46H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-26-23-20-17-18-21-24-27-31-35-41(48)34-30-6-4-2/h5,7,9-10,12-13,15-18,23-24,26-27,31,35,42-43H,3-4,6,8,11,14,19-22,25,28-30,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,16-15-,18-17-,26-23-,27-24-,35-31+/t42-,43+/m1/s1

InChI Key

VTSJYCVBRXEEHM-AHLSOWHESA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0282717)

golgi apparatus membrane (HMDB: HMDB0282717)
cell membrane (HMDB: HMDB0282717)

Cell

All cells and tissues (HMDB: HMDB0282717)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0282717)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.54	ALOGPS
logP	9.34	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	188.75 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	243.19 m³·mol⁻¹	ChemAxon
Polarizability	96.82 Å³	ChemAxon
Number of Rings	0	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]+	295.004	32859911
AllCCS	[M+H-H2O]+	295.019	32859911
AllCCS	[M+Na]+	294.936	32859911
AllCCS	[M+NH4]+	294.956	32859911
AllCCS	[M-H]-	291.998	32859911
AllCCS	[M+Na-2H]-	299.172	32859911
AllCCS	[M+HCOO]-	307.027	32859911
DeepCCS	[M+H]+	275.652	30932474
DeepCCS	[M-H]-	273.827	30932474
DeepCCS	[M-2H]-	307.176	30932474
DeepCCS	[M+Na]+	281.258	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 - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0002-0000001090-53e825223d38198c4bc0	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-03dj-0003069160-18cfe18c06156a8588ca	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-03di-0003069110-6b17d3621a4a56f1a3e1	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0yvi-0000009990-3d1dceaed96b1cab6ac3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-0yvo-0900009990-87f98307f3e21147f253	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-0yvo-0900009990-87f98307f3e21147f253	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Negative-QTOF	splash10-0006-0000000090-7889e0af25eb1979210e	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Negative-QTOF	splash10-0006-0000000190-09bde809aa257e0f7415	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Negative-QTOF	splash10-0zfr-0007900530-82add8e29442b84494ee	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0159-0000001690-e55bb5ed5e426bbf9ee8	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-014i-0000000290-941edf921253a941cbdc	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-0a4i-0090003310-acad88b87d18fc552fbc	2021-10-19	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 PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) (HMDB0282717)

MOL for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D MOL for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D SDF for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D-SDF for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

PDB for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D PDB for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

SMILES for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

INCHI for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

Structure for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D Structure for HMDB0282717 (PS(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra