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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 18:16:45 UTC

Update Date

2022-11-30 20:03:27 UTC

HMDB ID

HMDB0282075

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(20:0/PGF2alpha)

Description

PS(20:0/PGF2alpha) 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(20:0/PGF2alpha), in particular, consists of one chain of one eicosanoyl at the C-1 position and one chain of Prostaglandin F2alpha 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


  Mrv1652309132120172D          

 61 61  0  0  1  0            999 V2000
   28.2847  -11.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1097  -11.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.5222  -12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1097  -13.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2847  -13.0053    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4597  -13.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2847  -12.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2847  -13.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9992  -14.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9992  -15.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.2847  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5702  -15.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8558  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8558  -16.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1413  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4268  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7123  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9979  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2834  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5689  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8545  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1400  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4255  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7110  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9966  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2821  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5676  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8532  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4242  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7097  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9953  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7136  -15.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4281  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4281  -14.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1426  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8570  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5715  -15.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5715  -16.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2860  -16.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2860  -17.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0005  -17.9553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.7541  -17.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.9257  -16.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3062  -18.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8937  -18.9473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.2292  -19.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0867  -18.7758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.4736  -19.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6451  -20.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0320  -20.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.2474  -20.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2036  -21.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5905  -22.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7620  -22.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1489  -23.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3204  -24.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5222  -10.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3472  -10.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1097  -10.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 10 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END

HMDB0282075
     RDKit          3D
PS(20:0/PGF2alpha)
145145  0  0  0  0  0  0  0  0999 V2000
    1.5885    7.9353   -3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    7.1630   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    8.0266   -5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    8.6474   -4.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    9.5267   -4.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   10.0955   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   10.9497   -3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   10.1942   -4.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    9.0350   -3.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523    8.2202   -4.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    7.0363   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    7.5043   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1357    6.3417   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780    5.5643   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0429    4.4017    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431    3.7918    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    3.2893   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.7778   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    2.2873   -2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.9054   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.0238   -0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.4207   -3.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    1.1079   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.0928   -2.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3678   -0.1283   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -1.0453   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -1.4895   -1.3994 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7699   -1.3966   -2.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -0.5682   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -3.1389   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -3.9305   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -5.3947   -1.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7539   -5.6958   -0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.1987   -2.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -6.1508   -3.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -7.0963   -2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.2195   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -2.0405   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -1.5025    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -3.4420   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -4.1285    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -3.6115    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -4.4049    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -3.7792    3.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -4.4749    4.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -4.2551    5.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3296   -2.8244    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0915   -2.1449    5.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.7193    6.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.1069    7.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5355   -4.3654    8.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -5.0238    6.5389 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0970   -6.3049    6.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -6.5463    6.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -7.8391    6.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0898   -8.8649    6.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -7.8793    4.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -6.7364    4.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -6.7081    5.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -5.5122    4.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649   -4.2096    4.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    8.8105   -4.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    7.2754   -3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    8.2708   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    6.3391   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    6.6975   -5.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    7.4597   -6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    8.8517   -5.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    7.8469   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    9.2796   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   10.4023   -5.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    8.9438   -5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    9.2991   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   10.7681   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   11.4499   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   11.7383   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   10.8915   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    9.8229   -5.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    8.3449   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    9.4951   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    7.8468   -5.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7640    8.8841   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586    6.5080   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    6.2895   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    8.1991   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7399    8.0385   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    6.8072   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9259    5.7458   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5735    5.0900   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    6.2050   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    4.7369    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088    3.6129   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    4.6689    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4473   -0.5578   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61145  1  0
M  END


  Mrv1652309132120172D          

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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0282075

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-44(51)57-34-38(35-58-61(55,56)59-36-41(47)46(53)54)60-45(52)30-26-22-21-24-28-39-40(43(50)33-42(39)49)32-31-37(48)27-23-6-4-2/h21,24,31-32,37-43,48-50H,3-20,22-23,25-30,33-36,47H2,1-2H3,(H,53,54)(H,55,56)/b24-21+,32-31+/t37-,38+,39+,40+,41-,42-,43+/m0/s1

> <INCHI_KEY>
AJBBCUYAYBZMDN-VPEPKNAISA-N

> <FORMULA>
C46H84NO13P

> <MOLECULAR_WEIGHT>
890.146

> <EXACT_MASS>
889.568028767

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.08976218643517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
7.626151394395587

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784640985001325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4683152650219173

> <JCHEM_PKA_STRONGEST_BASIC>
9.376601302496384

> <JCHEM_POLAR_SURFACE_AREA>
232.36999999999998

> <JCHEM_REFRACTIVITY>
238.6249000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0282075
     RDKit          3D
PS(20:0/PGF2alpha)
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  N   UNK     0      52.798 -21.609   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      54.338 -21.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      55.108 -22.943   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      54.338 -24.277   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      52.798 -24.277   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      51.258 -24.277   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      52.798 -22.737   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      52.798 -25.817   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      54.132 -26.587   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.132 -28.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.798 -28.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      51.464 -28.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      50.131 -28.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      50.131 -30.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      48.797 -28.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.463 -28.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.130 -28.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.796 -28.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.462 -28.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129 -28.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.795 -28.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.461 -28.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.128 -28.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.794 -28.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.460 -28.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.127 -28.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.793 -28.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.459 -28.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.126 -28.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.792 -28.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.458 -28.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.125 -28.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.791 -28.127   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      55.465 -28.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.799 -28.127   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      56.799 -26.587   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      58.133 -28.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      59.466 -28.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      60.800 -28.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.800 -30.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.134 -31.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      62.134 -32.747   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      63.468 -33.517   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      64.874 -32.890   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      65.195 -31.384   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      65.905 -34.035   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      65.135 -35.368   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      65.761 -36.775   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      63.629 -35.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.484 -36.079   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.804 -37.585   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      61.660 -38.615   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      60.195 -38.140   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      61.980 -40.122   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      60.836 -41.152   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.156 -42.659   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.011 -43.689   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.331 -45.195   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      55.108 -20.276   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      56.648 -20.276   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      54.338 -18.942   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   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                                                            
CONECT   34   10   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   43   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59    2   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

COMPND    HMDB0282075
HETATM    1  C1  UNL     1       1.589   7.935  -3.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.649   7.163  -4.708  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.435   8.027  -5.334  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.203   8.647  -4.194  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.360   9.527  -4.671  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.029  10.095  -3.444  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.195  10.950  -3.804  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.292  10.194  -4.548  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.777   9.035  -3.699  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.852   8.220  -4.332  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.252   7.036  -3.472  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.786   7.504  -2.173  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.136   6.342  -1.225  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.878   5.564  -0.928  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.043   4.402   0.015  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.643   3.792   0.239  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.024   3.289  -1.026  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.589   2.778  -0.780  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.083   2.287  -2.106  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.657   1.905  -1.983  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.079   2.024  -0.898  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.944   1.421  -3.067  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.388   1.108  -2.960  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.828   0.093  -2.001  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.368  -0.128  -2.301  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.732  -1.045  -1.320  1.00  0.00           O  
HETATM   27  P1  UNL     1       4.351  -1.489  -1.399  1.00  0.00           P  
HETATM   28  O4  UNL     1       4.770  -1.397  -2.848  1.00  0.00           O  
HETATM   29  O5  UNL     1       5.292  -0.568  -0.371  1.00  0.00           O  
HETATM   30  O6  UNL     1       4.415  -3.139  -0.973  1.00  0.00           O  
HETATM   31  C24 UNL     1       4.657  -3.930  -2.078  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.713  -5.395  -1.723  1.00  0.00           C  
HETATM   33  N1  UNL     1       5.754  -5.696  -0.765  1.00  0.00           N  
HETATM   34  C26 UNL     1       4.929  -6.199  -2.935  1.00  0.00           C  
HETATM   35  O7  UNL     1       4.227  -6.151  -3.973  1.00  0.00           O  
HETATM   36  O8  UNL     1       5.993  -7.096  -2.966  1.00  0.00           O  
HETATM   37  O9  UNL     1       0.341  -1.219  -2.170  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.083  -2.041  -1.050  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.308  -1.502   0.052  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.411  -3.442  -1.226  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.387  -4.129   0.081  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.252  -3.611   1.169  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.027  -4.405   2.441  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.628  -3.779   3.543  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.378  -4.475   4.824  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.049  -4.255   5.304  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.330  -2.824   5.580  1.00  0.00           C  
HETATM   48  O11 UNL     1       0.091  -2.145   5.563  1.00  0.00           O  
HETATM   49  C36 UNL     1       1.817  -2.719   6.985  1.00  0.00           C  
HETATM   50  C37 UNL     1       2.426  -4.107   7.232  1.00  0.00           C  
HETATM   51  O12 UNL     1       2.535  -4.365   8.572  1.00  0.00           O  
HETATM   52  C38 UNL     1       1.408  -5.024   6.539  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.097  -6.305   6.207  1.00  0.00           C  
HETATM   54  C40 UNL     1       3.310  -6.546   6.668  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.971  -7.839   6.311  1.00  0.00           C  
HETATM   56  O13 UNL     1       3.090  -8.865   6.627  1.00  0.00           O  
HETATM   57  C42 UNL     1       4.213  -7.879   4.809  1.00  0.00           C  
HETATM   58  C43 UNL     1       5.080  -6.736   4.369  1.00  0.00           C  
HETATM   59  C44 UNL     1       6.426  -6.708   5.011  1.00  0.00           C  
HETATM   60  C45 UNL     1       7.246  -5.512   4.526  1.00  0.00           C  
HETATM   61  C46 UNL     1       6.565  -4.210   4.855  1.00  0.00           C  
HETATM   62  H1  UNL     1       2.027   8.810  -4.356  1.00  0.00           H  
HETATM   63  H2  UNL     1       2.438   7.275  -3.559  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.118   8.271  -2.914  1.00  0.00           H  
HETATM   65  H4  UNL     1       0.189   6.339  -4.139  1.00  0.00           H  
HETATM   66  H5  UNL     1       1.212   6.698  -5.555  1.00  0.00           H  
HETATM   67  H6  UNL     1      -1.073   7.460  -6.019  1.00  0.00           H  
HETATM   68  H7  UNL     1       0.045   8.852  -5.926  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.628   7.847  -3.548  1.00  0.00           H  
HETATM   70  H9  UNL     1      -0.489   9.280  -3.605  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.945  10.402  -5.245  1.00  0.00           H  
HETATM   72  H11 UNL     1      -3.075   8.944  -5.273  1.00  0.00           H  
HETATM   73  H12 UNL     1      -3.283   9.299  -2.705  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.273  10.768  -2.958  1.00  0.00           H  
HETATM   75  H14 UNL     1      -4.582  11.450  -2.914  1.00  0.00           H  
HETATM   76  H15 UNL     1      -3.838  11.738  -4.517  1.00  0.00           H  
HETATM   77  H16 UNL     1      -6.131  10.892  -4.662  1.00  0.00           H  
HETATM   78  H17 UNL     1      -4.872   9.823  -5.486  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.934   8.345  -3.439  1.00  0.00           H  
HETATM   80  H19 UNL     1      -6.099   9.495  -2.735  1.00  0.00           H  
HETATM   81  H20 UNL     1      -6.568   7.847  -5.339  1.00  0.00           H  
HETATM   82  H21 UNL     1      -7.764   8.884  -4.386  1.00  0.00           H  
HETATM   83  H22 UNL     1      -8.059   6.508  -4.067  1.00  0.00           H  
HETATM   84  H23 UNL     1      -6.433   6.289  -3.427  1.00  0.00           H  
HETATM   85  H24 UNL     1      -7.107   8.199  -1.642  1.00  0.00           H  
HETATM   86  H25 UNL     1      -8.740   8.038  -2.348  1.00  0.00           H  
HETATM   87  H26 UNL     1      -8.487   6.807  -0.293  1.00  0.00           H  
HETATM   88  H27 UNL     1      -8.926   5.746  -1.692  1.00  0.00           H  
HETATM   89  H28 UNL     1      -6.573   5.090  -1.917  1.00  0.00           H  
HETATM   90  H29 UNL     1      -6.078   6.205  -0.566  1.00  0.00           H  
HETATM   91  H30 UNL     1      -7.392   4.737   1.005  1.00  0.00           H  
HETATM   92  H31 UNL     1      -7.709   3.613  -0.439  1.00  0.00           H  
HETATM   93  H32 UNL     1      -5.018   4.669   0.584  1.00  0.00           H  
HETATM   94  H33 UNL     1      -5.722   3.020   1.012  1.00  0.00           H  
HETATM   95  H34 UNL     1      -5.667   2.505  -1.462  1.00  0.00           H  
HETATM   96  H35 UNL     1      -4.939   4.092  -1.809  1.00  0.00           H  
HETATM   97  H36 UNL     1      -3.651   1.912  -0.092  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.946   3.591  -0.431  1.00  0.00           H  
HETATM   99  H38 UNL     1      -3.726   1.429  -2.399  1.00  0.00           H  
HETATM  100  H39 UNL     1      -3.163   3.022  -2.931  1.00  0.00           H  
HETATM  101  H40 UNL     1       1.045   2.019  -2.853  1.00  0.00           H  
HETATM  102  H41 UNL     1       0.703   0.730  -3.998  1.00  0.00           H  
HETATM  103  H42 UNL     1       0.893   0.419  -0.935  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.872   0.838  -2.227  1.00  0.00           H  
HETATM  105  H44 UNL     1       2.447  -0.558  -3.315  1.00  0.00           H  
HETATM  106  H45 UNL     1       4.834  -0.565   0.509  1.00  0.00           H  
HETATM  107  H46 UNL     1       3.886  -3.785  -2.858  1.00  0.00           H  
HETATM  108  H47 UNL     1       5.623  -3.646  -2.539  1.00  0.00           H  
HETATM  109  H48 UNL     1       3.713  -5.715  -1.311  1.00  0.00           H  
HETATM  110  H49 UNL     1       5.943  -6.721  -0.850  1.00  0.00           H  
HETATM  111  H50 UNL     1       5.420  -5.453   0.204  1.00  0.00           H  
HETATM  112  H51 UNL     1       5.882  -8.054  -3.296  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.395  -3.435  -1.730  1.00  0.00           H  
HETATM  114  H53 UNL     1       0.365  -3.945  -1.870  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.687  -4.172   0.446  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.613  -5.220  -0.122  1.00  0.00           H  
HETATM  117  H56 UNL     1      -1.181  -2.565   1.428  1.00  0.00           H  
HETATM  118  H57 UNL     1      -2.321  -3.770   0.829  1.00  0.00           H  
HETATM  119  H58 UNL     1      -1.195  -5.459   2.423  1.00  0.00           H  
HETATM  120  H59 UNL     1      -0.486  -2.720   3.475  1.00  0.00           H  
HETATM  121  H60 UNL     1      -0.478  -5.566   4.628  1.00  0.00           H  
HETATM  122  H61 UNL     1      -1.098  -4.196   5.617  1.00  0.00           H  
HETATM  123  H62 UNL     1       1.757  -4.561   4.463  1.00  0.00           H  
HETATM  124  H63 UNL     1       2.028  -2.359   4.843  1.00  0.00           H  
HETATM  125  H64 UNL     1       0.316  -1.201   5.759  1.00  0.00           H  
HETATM  126  H65 UNL     1       2.604  -1.944   7.121  1.00  0.00           H  
HETATM  127  H66 UNL     1       0.975  -2.593   7.703  1.00  0.00           H  
HETATM  128  H67 UNL     1       3.393  -4.067   6.691  1.00  0.00           H  
HETATM  129  H68 UNL     1       1.874  -3.881   9.115  1.00  0.00           H  
HETATM  130  H69 UNL     1       0.564  -5.135   7.218  1.00  0.00           H  
HETATM  131  H70 UNL     1       1.539  -7.016   5.569  1.00  0.00           H  
HETATM  132  H71 UNL     1       3.858  -5.872   7.301  1.00  0.00           H  
HETATM  133  H72 UNL     1       4.937  -7.930   6.818  1.00  0.00           H  
HETATM  134  H73 UNL     1       2.830  -8.721   7.592  1.00  0.00           H  
HETATM  135  H74 UNL     1       3.290  -7.897   4.226  1.00  0.00           H  
HETATM  136  H75 UNL     1       4.785  -8.813   4.605  1.00  0.00           H  
HETATM  137  H76 UNL     1       4.578  -5.754   4.532  1.00  0.00           H  
HETATM  138  H77 UNL     1       5.190  -6.826   3.271  1.00  0.00           H  
HETATM  139  H78 UNL     1       6.982  -7.632   4.772  1.00  0.00           H  
HETATM  140  H79 UNL     1       6.349  -6.650   6.118  1.00  0.00           H  
HETATM  141  H80 UNL     1       8.240  -5.526   4.989  1.00  0.00           H  
HETATM  142  H81 UNL     1       7.353  -5.556   3.418  1.00  0.00           H  
HETATM  143  H82 UNL     1       5.837  -3.902   4.097  1.00  0.00           H  
HETATM  144  H83 UNL     1       7.362  -3.419   4.870  1.00  0.00           H  
HETATM  145  H84 UNL     1       6.148  -4.225   5.891  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  101  102
CONECT   24   25   37  103
CONECT   25   26  104  105
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  106
CONECT   30   31
CONECT   31   32  107  108
CONECT   32   33   34  109
CONECT   33  110  111
CONECT   34   35   35   36
CONECT   36  112
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44   44  119
CONECT   44   45  120
CONECT   45   46  121  122
CONECT   46   47   52  123
CONECT   47   48   49  124
CONECT   48  125
CONECT   49   50  126  127
CONECT   50   51   52  128
CONECT   51  129
CONECT   52   53  130
CONECT   53   54   54  131
CONECT   54   55  132
CONECT   55   56   57  133
CONECT   56  134
CONECT   57   58  135  136
CONECT   58   59  137  138
CONECT   59   60  139  140
CONECT   60   61  141  142
CONECT   61  143  144  145
END

HMDB0282075
     RDKit          3D
PS(20:0/PGF2alpha)
145145  0  0  0  0  0  0  0  0999 V2000
    1.5885    7.9353   -3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    7.1630   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3605    9.5267   -4.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   10.0955   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   10.9497   -3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8523    8.2202   -4.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    7.0363   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9935   -7.0963   -2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.2195   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -2.0405   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -1.5025    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -3.4420   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -4.1285    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -3.6115    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -4.4049    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -3.7792    3.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0488   -4.2551    5.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3296   -2.8244    5.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0915   -2.1449    5.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₆H₈₄NO₁₃P

Average Molecular Weight

890.146

Monoisotopic Molecular Weight

889.568028767

IUPAC Name

(2S)-2-amino-3-({[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C46H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-44(51)57-34-38(35-58-61(55,56)59-36-41(47)46(53)54)60-45(52)30-26-22-21-24-28-39-40(43(50)33-42(39)49)32-31-37(48)27-23-6-4-2/h21,24,31-32,37-43,48-50H,3-20,22-23,25-30,33-36,47H2,1-2H3,(H,53,54)(H,55,56)/b24-21+,32-31+/t37-,38+,39+,40+,41-,42-,43+/m0/s1

InChI Key

AJBBCUYAYBZMDN-VPEPKNAISA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0282075)

golgi apparatus membrane (HMDB: HMDB0282075)
cell membrane (HMDB: HMDB0282075)

Cell

All cells and tissues (HMDB: HMDB0282075)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0282075)

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	3.23	ALOGPS
logP	7.63	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.37 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	238.62 m³·mol⁻¹	ChemAxon
Polarizability	104.09 Å³	ChemAxon
Number of Rings	1	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]+	303.72	32859911
AllCCS	[M+H-H2O]+	303.962	32859911
AllCCS	[M+Na]+	303.382	32859911
AllCCS	[M+NH4]+	303.463	32859911
AllCCS	[M-H]-	297.28	32859911
AllCCS	[M+Na-2H]-	303.054	32859911
AllCCS	[M+HCOO]-	309.408	32859911
DeepCCS	[M+H]+	280.297	30932474
DeepCCS	[M-H]-	278.574	30932474
DeepCCS	[M-2H]-	312.605	30932474
DeepCCS	[M+Na]+	286.626	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(20:0/PGF2alpha)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	5854.2	Standard polar	33892256
PS(20:0/PGF2alpha)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	5234.0	Standard non polar	33892256
PS(20:0/PGF2alpha)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	6477.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 10V, Negative-QTOF	splash10-000i-0000000090-80b4f004b4413176ef64	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 20V, Negative-QTOF	splash10-000i-0000000090-bb83976f74658f31a83c	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 40V, Negative-QTOF	splash10-0udr-0007800090-9bbf05620db868e792df	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 10V, Positive-QTOF	splash10-0a4j-0000000490-4a89be692782229ce2db	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 20V, Positive-QTOF	splash10-0a4m-0400000490-64b1ab3ac90fdb0ac560	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 40V, Positive-QTOF	splash10-0a4m-0400000490-64b1ab3ac90fdb0ac560	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 10V, Positive-QTOF	splash10-0006-0000000190-c407062fc571139704e5	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 20V, Positive-QTOF	splash10-0a4l-0001160970-49afb9fa1dacac090b83	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 40V, Positive-QTOF	splash10-0a4i-0001160930-b4d0909bf1ab8ddca404	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 10V, Positive-QTOF	splash10-03fr-0000000169-49b5b49f7bdc44686f1b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 20V, Positive-QTOF	splash10-03di-0000000029-a4b29e90d44544ace45b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(20:0/PGF2alpha) 40V, Positive-QTOF	splash10-0a4i-0090000331-6ddf7c68b9bd99017dff	2021-09-28	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(20:0/PGF2alpha) (HMDB0282075)

MOL for HMDB0282075 (PS(20:0/PGF2alpha))

3D MOL for HMDB0282075 (PS(20:0/PGF2alpha))

3D SDF for HMDB0282075 (PS(20:0/PGF2alpha))

3D-SDF for HMDB0282075 (PS(20:0/PGF2alpha))

PDB for HMDB0282075 (PS(20:0/PGF2alpha))

3D PDB for HMDB0282075 (PS(20:0/PGF2alpha))

SMILES for HMDB0282075 (PS(20:0/PGF2alpha))

INCHI for HMDB0282075 (PS(20:0/PGF2alpha))

Structure for HMDB0282075 (PS(20:0/PGF2alpha))

3D Structure for HMDB0282075 (PS(20:0/PGF2alpha))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra