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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 21:56:44 UTC

Update Date

2022-11-30 20:04:08 UTC

HMDB ID

HMDB0283573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Description

PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of one 5(S),15(S)-Dihydroxyeicosatetraenoyl at the C-1 position and one chain of 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl 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(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309132123572D          

 63 62  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  1  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
  -14.7315    0.7695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7315    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4456    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1597    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8738    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5879    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3020    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
   -6.4768   -0.3549    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
   -8.7301   -0.3549    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
  -10.9833   -0.3549    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
  -13.2365   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9506   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6647   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4897   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9180   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7430   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4571   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1712   -0.3549    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 41  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0283573
     RDKit          3D
PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
136135  0  0  0  0  0  0  0  0999 V2000
    0.4265    7.1859    6.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    7.0811    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    6.4324    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    6.9637    4.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    8.3278    3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    8.2007    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    8.5737    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    9.1511    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    8.6168    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    7.5228    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    6.5051    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    6.4840   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    5.4684   -2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    4.1530   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    3.2231   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.1865   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.8191   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.8292   -4.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    0.7761   -5.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.4977   -4.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.5003   -5.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.8496   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -3.7172   -5.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -3.2632   -3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -4.5918   -2.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3241   -5.2609   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -5.2952   -2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -5.8854   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -6.3678   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -5.9440   -3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -5.3479   -4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -5.2892   -5.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -4.4961   -4.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0334   -4.9374   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -3.0271   -4.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.4764   -3.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -1.0604   -3.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.5150   -2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -1.3498   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -1.2414   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.7915   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.3454    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    0.0949    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.5895    2.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0590   -0.4100    3.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    1.2490    3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.3077    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.0385    3.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.0892    4.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.4267    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -4.5407   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -5.8581   -1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -5.9830   -0.3027 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5521   -7.3903   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -4.8886   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -5.4531    1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -6.5256    2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -6.0020    3.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5030   -7.1370    4.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -5.3645    3.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -5.8523    3.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -4.2617    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    7.3070    7.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    8.0397    6.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    6.2415    6.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    6.3797    4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    8.0529    4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    5.4054    5.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    6.3659    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    8.9509    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    8.8576    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    7.7539    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    8.4596    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    9.5048    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   10.2312    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    9.2866    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    7.3258    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    5.5197    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    6.6433    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    7.4537   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    5.5357   -3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    4.1811   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.9173   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    3.4125   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.4865   -2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.8124   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0328   -4.7175   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58133  1  1
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 59135  1  0
 62136  1  0
M  END

PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309132123572D          

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 10  7  1  0  0  0  0
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 60 61  2  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0283573

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-37-47(53)61-44(40-59-62(56,57)60-41-45(49)48(54)55)39-58-46(52)38-32-36-43(51)35-30-26-23-21-22-25-29-34-42(50)33-28-6-4-2/h5,7,9-10,12-13,15-16,18-19,22-27,29-30,34-35,42-45,50-51H,3-4,6,8,11,14,17,20-21,28,31-33,36-41,49H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,10-9-,13-12-,16-15-,19-18-,25-22-,26-23-,27-24-,34-29+,35-30+/t42-,43-,44+,45-/m0/s1

> <INCHI_KEY>
ZGJMWCOVBPSMEV-QVKNSZNLSA-N

> <FORMULA>
C48H74NO12P

> <MOLECULAR_WEIGHT>
888.089

> <EXACT_MASS>
887.494863825

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.76242965694416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
7.8581235650598185

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1785544550418106

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4686882735451654

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467860103

> <JCHEM_POLAR_SURFACE_AREA>
212.13999999999996

> <JCHEM_REFRACTIVITY>
257.0408000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0283573
     RDKit          3D
PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
136135  0  0  0  0  0  0  0  0999 V2000
    0.4265    7.1859    6.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    7.0811    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    6.4324    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    6.9637    4.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    8.3278    3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    8.2007    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    8.5737    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    9.1511    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    8.6168    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    7.5228    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    6.5051    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    6.4840   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0270    4.1530   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    3.2231   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.1865   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.8191   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.8292   -4.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    0.7761   -5.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.4977   -4.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.5003   -5.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.8496   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -3.7172   -5.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -3.2632   -3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -4.5918   -2.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3241   -5.2609   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -5.2952   -2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -5.8854   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -6.3678   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -5.9440   -3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -5.3479   -4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -5.2892   -5.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -4.4961   -4.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0334   -4.9374   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -3.0271   -4.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.4764   -3.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8764   -1.3498   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3202   -5.8523    3.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8488    6.2415    6.9575 H   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(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-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      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.544   3.841   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.956   1.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.956  -0.233   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.367   2.211   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -13.755   2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.499   1.436   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -27.499   2.876   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -28.832   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -30.165   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -31.498   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.831   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -34.164   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.090  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.296  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -20.502  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -24.708  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -26.041  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -27.374  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.914  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -30.247  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -31.580  -0.662   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -33.120  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -34.453  -1.433   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -35.786  -0.662   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   41                                                       
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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   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                                                       
CONECT   55   54   56                                                       
CONECT   56   55   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                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

COMPND    HMDB0283573
HETATM    1  C1  UNL     1       0.427   7.186   6.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.233   7.081   5.047  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.084   6.432   4.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.092   6.964   4.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.035   8.328   3.670  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.296   8.201   2.234  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.457   8.574   1.316  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.181   9.151   1.546  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.089   8.617   1.142  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.405   7.523   0.550  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.374   6.505   0.151  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.420   6.484  -1.316  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.702   5.468  -2.064  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.027   4.153  -1.428  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.016   3.223  -1.919  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.266   2.186  -2.612  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.657   1.819  -2.988  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.654   1.829  -4.472  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.935   0.776  -5.162  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.276  -0.498  -4.588  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.194  -1.500  -5.065  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.449  -2.850  -4.552  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.967  -3.717  -5.311  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.161  -3.263  -3.260  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.441  -4.592  -2.856  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.324  -5.261  -2.140  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.876  -5.295  -2.929  1.00  0.00           O  
HETATM   28  C25 UNL     1      -2.027  -5.885  -2.398  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.925  -6.368  -1.247  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.314  -5.944  -3.141  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.170  -5.348  -4.504  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.401  -5.289  -5.331  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.540  -4.496  -4.798  1.00  0.00           C  
HETATM   34  O5  UNL     1      -6.033  -4.937  -3.597  1.00  0.00           O  
HETATM   35  C30 UNL     1      -5.240  -3.027  -4.765  1.00  0.00           C  
HETATM   36  C31 UNL     1      -4.491  -2.476  -3.791  1.00  0.00           C  
HETATM   37  C32 UNL     1      -4.203  -1.060  -3.764  1.00  0.00           C  
HETATM   38  C33 UNL     1      -3.464  -0.515  -2.837  1.00  0.00           C  
HETATM   39  C34 UNL     1      -2.876  -1.350  -1.746  1.00  0.00           C  
HETATM   40  C35 UNL     1      -1.421  -1.241  -1.893  1.00  0.00           C  
HETATM   41  C36 UNL     1      -0.645  -0.792  -0.971  1.00  0.00           C  
HETATM   42  C37 UNL     1      -1.120  -0.345   0.308  1.00  0.00           C  
HETATM   43  C38 UNL     1      -0.178   0.095   1.155  1.00  0.00           C  
HETATM   44  C39 UNL     1      -0.514   0.590   2.521  1.00  0.00           C  
HETATM   45  O6  UNL     1      -1.059  -0.410   3.292  1.00  0.00           O  
HETATM   46  C40 UNL     1       0.677   1.249   3.163  1.00  0.00           C  
HETATM   47  C41 UNL     1       1.854   0.308   3.306  1.00  0.00           C  
HETATM   48  C42 UNL     1       3.010   1.039   3.952  1.00  0.00           C  
HETATM   49  C43 UNL     1       4.196   0.089   4.094  1.00  0.00           C  
HETATM   50  C44 UNL     1       4.643  -0.427   2.733  1.00  0.00           C  
HETATM   51  C45 UNL     1       2.602  -4.541  -1.818  1.00  0.00           C  
HETATM   52  O7  UNL     1       2.829  -5.858  -1.454  1.00  0.00           O  
HETATM   53  P1  UNL     1       4.063  -5.983  -0.303  1.00  0.00           P  
HETATM   54  O8  UNL     1       4.552  -7.390  -0.262  1.00  0.00           O  
HETATM   55  O9  UNL     1       5.275  -4.889  -0.764  1.00  0.00           O  
HETATM   56  O10 UNL     1       3.413  -5.453   1.168  1.00  0.00           O  
HETATM   57  C46 UNL     1       3.252  -6.526   2.011  1.00  0.00           C  
HETATM   58  C47 UNL     1       2.663  -6.002   3.324  1.00  0.00           C  
HETATM   59  N1  UNL     1       2.503  -7.137   4.199  1.00  0.00           N  
HETATM   60  C48 UNL     1       1.371  -5.364   3.055  1.00  0.00           C  
HETATM   61  O11 UNL     1       0.320  -5.852   3.592  1.00  0.00           O  
HETATM   62  O12 UNL     1       1.204  -4.262   2.255  1.00  0.00           O  
HETATM   63  H1  UNL     1      -0.565   7.307   7.050  1.00  0.00           H  
HETATM   64  H2  UNL     1       1.080   8.040   6.815  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.849   6.241   6.958  1.00  0.00           H  
HETATM   66  H4  UNL     1       1.030   6.380   4.684  1.00  0.00           H  
HETATM   67  H5  UNL     1       0.372   8.053   4.611  1.00  0.00           H  
HETATM   68  H6  UNL     1      -1.221   5.405   5.278  1.00  0.00           H  
HETATM   69  H7  UNL     1      -3.026   6.366   4.189  1.00  0.00           H  
HETATM   70  H8  UNL     1      -1.229   8.951   4.003  1.00  0.00           H  
HETATM   71  H9  UNL     1      -2.966   8.858   4.131  1.00  0.00           H  
HETATM   72  H10 UNL     1      -3.283   7.754   1.973  1.00  0.00           H  
HETATM   73  H11 UNL     1      -1.816   8.460   0.249  1.00  0.00           H  
HETATM   74  H12 UNL     1      -0.058   9.505   2.639  1.00  0.00           H  
HETATM   75  H13 UNL     1      -0.189  10.231   1.059  1.00  0.00           H  
HETATM   76  H14 UNL     1       1.976   9.287   1.394  1.00  0.00           H  
HETATM   77  H15 UNL     1       2.466   7.326   0.331  1.00  0.00           H  
HETATM   78  H16 UNL     1       0.698   5.520   0.625  1.00  0.00           H  
HETATM   79  H17 UNL     1      -0.617   6.643   0.520  1.00  0.00           H  
HETATM   80  H18 UNL     1       0.183   7.454  -1.805  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.714   5.536  -3.180  1.00  0.00           H  
HETATM   82  H20 UNL     1       1.083   4.181  -0.343  1.00  0.00           H  
HETATM   83  H21 UNL     1       2.060   3.917  -1.768  1.00  0.00           H  
HETATM   84  H22 UNL     1      -1.084   3.412  -1.690  1.00  0.00           H  
HETATM   85  H23 UNL     1      -0.524   1.487  -2.980  1.00  0.00           H  
HETATM   86  H24 UNL     1       1.799   0.812  -2.533  1.00  0.00           H  
HETATM   87  H25 UNL     1       2.455   2.458  -2.653  1.00  0.00           H  
HETATM   88  H26 UNL     1       1.394   2.807  -4.921  1.00  0.00           H  
HETATM   89  H27 UNL     1       1.908   0.873  -6.266  1.00  0.00           H  
HETATM   90  H28 UNL     1       3.241  -0.861  -5.042  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.340  -0.652  -3.532  1.00  0.00           H  
HETATM   92  H30 UNL     1       0.230  -1.063  -4.821  1.00  0.00           H  
HETATM   93  H31 UNL     1       1.255  -1.518  -6.179  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.833  -5.233  -3.655  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.557  -6.289  -1.821  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.033  -4.718  -1.207  1.00  0.00           H  
HETATM   97  H35 UNL     1      -3.546  -7.055  -3.200  1.00  0.00           H  
HETATM   98  H36 UNL     1      -4.144  -5.538  -2.532  1.00  0.00           H  
HETATM   99  H37 UNL     1      -2.702  -4.353  -4.445  1.00  0.00           H  
HETATM  100  H38 UNL     1      -2.398  -6.019  -5.025  1.00  0.00           H  
HETATM  101  H39 UNL     1      -4.114  -5.013  -6.369  1.00  0.00           H  
HETATM  102  H40 UNL     1      -4.778  -6.351  -5.427  1.00  0.00           H  
HETATM  103  H41 UNL     1      -6.383  -4.614  -5.538  1.00  0.00           H  
HETATM  104  H42 UNL     1      -6.990  -5.095  -3.554  1.00  0.00           H  
HETATM  105  H43 UNL     1      -5.620  -2.383  -5.525  1.00  0.00           H  
HETATM  106  H44 UNL     1      -4.167  -3.202  -3.063  1.00  0.00           H  
HETATM  107  H45 UNL     1      -4.595  -0.368  -4.525  1.00  0.00           H  
HETATM  108  H46 UNL     1      -3.259   0.574  -2.844  1.00  0.00           H  
HETATM  109  H47 UNL     1      -3.246  -2.367  -1.686  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.247  -0.862  -0.787  1.00  0.00           H  
HETATM  111  H49 UNL     1      -1.013  -1.573  -2.854  1.00  0.00           H  
HETATM  112  H50 UNL     1       0.434  -0.767  -1.220  1.00  0.00           H  
HETATM  113  H51 UNL     1      -2.107  -0.312   0.686  1.00  0.00           H  
HETATM  114  H52 UNL     1       0.849   0.108   0.873  1.00  0.00           H  
HETATM  115  H53 UNL     1      -1.283   1.393   2.391  1.00  0.00           H  
HETATM  116  H54 UNL     1      -0.493  -0.546   4.111  1.00  0.00           H  
HETATM  117  H55 UNL     1       0.347   1.590   4.171  1.00  0.00           H  
HETATM  118  H56 UNL     1       1.006   2.148   2.621  1.00  0.00           H  
HETATM  119  H57 UNL     1       2.129  -0.215   2.395  1.00  0.00           H  
HETATM  120  H58 UNL     1       1.563  -0.488   4.055  1.00  0.00           H  
HETATM  121  H59 UNL     1       2.720   1.333   4.981  1.00  0.00           H  
HETATM  122  H60 UNL     1       3.346   1.891   3.349  1.00  0.00           H  
HETATM  123  H61 UNL     1       3.995  -0.718   4.797  1.00  0.00           H  
HETATM  124  H62 UNL     1       5.066   0.660   4.490  1.00  0.00           H  
HETATM  125  H63 UNL     1       5.766  -0.487   2.680  1.00  0.00           H  
HETATM  126  H64 UNL     1       4.292   0.305   1.979  1.00  0.00           H  
HETATM  127  H65 UNL     1       4.203  -1.419   2.531  1.00  0.00           H  
HETATM  128  H66 UNL     1       2.165  -4.001  -0.944  1.00  0.00           H  
HETATM  129  H67 UNL     1       3.459  -4.038  -2.268  1.00  0.00           H  
HETATM  130  H68 UNL     1       5.027  -4.013  -0.378  1.00  0.00           H  
HETATM  131  H69 UNL     1       4.270  -6.927   2.227  1.00  0.00           H  
HETATM  132  H70 UNL     1       2.550  -7.296   1.656  1.00  0.00           H  
HETATM  133  H71 UNL     1       3.384  -5.267   3.770  1.00  0.00           H  
HETATM  134  H72 UNL     1       2.913  -6.894   5.121  1.00  0.00           H  
HETATM  135  H73 UNL     1       2.981  -7.974   3.826  1.00  0.00           H  
HETATM  136  H74 UNL     1       0.541  -4.154   1.519  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4    4   68
CONECT    4    5   69
CONECT    5    6   70   71
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9   74   75
CONECT    9   10   10   76
CONECT   10   11   77
CONECT   11   12   78   79
CONECT   12   13   13   80
CONECT   13   14   81
CONECT   14   15   82   83
CONECT   15   16   16   84
CONECT   16   17   85
CONECT   17   18   86   87
CONECT   18   19   19   88
CONECT   19   20   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   94
CONECT   26   27   95   96
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34   35  103
CONECT   34  104
CONECT   35   36   36  105
CONECT   36   37  106
CONECT   37   38   38  107
CONECT   38   39  108
CONECT   39   40  109  110
CONECT   40   41   41  111
CONECT   41   42  112
CONECT   42   43   43  113
CONECT   43   44  114
CONECT   44   45   46  115
CONECT   45  116
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50  125  126  127
CONECT   51   52  128  129
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  130
CONECT   56   57
CONECT   57   58  131  132
CONECT   58   59   60  133
CONECT   59  134  135
CONECT   60   61   61   62
CONECT   62  136
END

HMDB0283573
     RDKit          3D
PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
136135  0  0  0  0  0  0  0  0999 V2000
    0.4265    7.1859    6.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    7.0811    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    6.4324    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    6.9637    4.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    8.3278    3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    8.2007    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    8.5737    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    9.1511    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    8.6168    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    7.5228    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    6.5051    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    6.4840   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    5.4684   -2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    4.1530   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    3.2231   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.1865   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.8191   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.8292   -4.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    0.7761   -5.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.4977   -4.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.5003   -5.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.8496   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -3.7172   -5.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -3.2632   -3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -4.5918   -2.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3241   -5.2609   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -5.2952   -2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -5.8854   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -6.3678   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -5.9440   -3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -5.3479   -4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -5.2892   -5.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -4.4961   -4.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0334   -4.9374   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -3.0271   -4.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.4764   -3.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -1.0604   -3.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.5150   -2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -1.3498   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6454   -0.7915   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0590   -0.4100    3.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    1.2490    3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.3077    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6018   -4.5407   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2524   -6.5256    2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -6.0020    3.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5030   -7.1370    4.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -5.3645    3.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -5.8523    3.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -4.2617    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    7.3070    7.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    8.0397    6.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    6.2415    6.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3717    8.0529    4.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0262    6.3659    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    8.9509    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    8.8576    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8163    8.4596    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9758    9.2866    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    7.3258    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0604    3.9173   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3944    2.8066   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.8733   -6.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8331   -5.2334   -3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -6.2892   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -4.7175   -1.2067 H   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-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate	HMDB

Chemical Formula

C₄₈H₇₄NO₁₂P

Average Molecular Weight

888.089

Monoisotopic Molecular Weight

887.494863825

IUPAC Name

(2S)-2-amino-3-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C48H74NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-37-47(53)61-44(40-59-62(56,57)60-41-45(49)48(54)55)39-58-46(52)38-32-36-43(51)35-30-26-23-21-22-25-29-34-42(50)33-28-6-4-2/h5,7,9-10,12-13,15-16,18-19,22-27,29-30,34-35,42-45,50-51H,3-4,6,8,11,14,17,20-21,28,31-33,36-41,49H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,10-9-,13-12-,16-15-,19-18-,25-22-,26-23-,27-24-,34-29+,35-30+/t42-,43-,44+,45-/m0/s1

InChI Key

ZGJMWCOVBPSMEV-QVKNSZNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

Diacyl-glycerol-3-phosphoserine
L-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Amino acid
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

All cells and tissues (HMDB: HMDB0283573)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0283573)

Golgi apparatus membrane (HMDB: HMDB0283573)
Cell membrane (HMDB: HMDB0283573)

Source

Endogenous

Endogenous (HMDB: HMDB0283573)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylserine biosynthesis (HMDB: HMDB0283573)

Role

Biological role

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	3.86	ALOGPS
logP	7.86	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.14 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	257.04 m³·mol⁻¹	ChemAxon
Polarizability	97.76 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]+	302.793	32859911
AllCCS	[M+H-H2O]+	302.823	32859911
AllCCS	[M+Na]+	302.709	32859911
AllCCS	[M+NH4]+	302.733	32859911
AllCCS	[M-H]-	309.058	32859911
AllCCS	[M+Na-2H]-	316.379	32859911
AllCCS	[M+HCOO]-	324.37	32859911
DeepCCS	[M+H]+	282.96	30932474
DeepCCS	[M-H]-	281.237	30932474
DeepCCS	[M-2H]-	315.269	30932474
DeepCCS	[M+Na]+	289.289	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.7 minutes	32390414
Predicted by Siyang on May 30, 2022	29.8044 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5242.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	293.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	254.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	662.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1528.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	824.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	318.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2956.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1206.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2479.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1090.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	704.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.9 seconds	40023050

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(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-000i-0000000190-3e034a8334c75c6ceb0f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-0udr-0002050950-98a675ed89b192bbb084	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-0udi-0002050910-464a4a8b622a706208f6	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-14i6-0000000490-d8a6a3f7645d0314685e	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-0k96-0400000490-93378a9d0adb0d172782	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-0k96-0400000490-93378a9d0adb0d172782	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOF	splash10-000i-0000000090-3a2ac300e7fc105d8851	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOF	splash10-000i-0000000190-7dee55db7098ad94efe4	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOF	splash10-000j-0007900530-062b6a032c60525c4b21	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-03k9-0000000169-d7c9d13daa5e57b0b52a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-03di-0000000029-1c5086532a43037c21bc	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-0a4i-0090000331-def8ddea87601c851a4b	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

156986925

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(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0283573)

MOL for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D MOL for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D SDF for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D-SDF for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PDB for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D PDB for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

SMILES for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

INCHI for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Structure for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D Structure for HMDB0283573 (PS(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra