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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 proteins XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-14 02:52:38 UTC

Update Date

2022-11-30 20:05:01 UTC

HMDB ID

HMDB0285524

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE(5-iso PGF2VI/P-18:1(9Z))

Description

PE(5-iso PGF2VI/P-18:1(9Z)) is an oxidized phosphatidylethanolamine (PE). Oxidized phosphatidylethanolamines are glycerophospholipids in which a phosphorylethanolamine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylethanolamines 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, phosphatidylethanolamines 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. PE(5-iso PGF2VI/P-18:1(9Z)), in particular, consists of one chain of one 5-iso Prostaglandin F2alpha-VI at the C-1 position and one chain of 1Z,9Z-octadecadienyl 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 PEs can be synthesized via three different routes. In one route, the oxidized PE is synthetized de novo following the same mechanisms as for PEs 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 PE backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309142104532D          

 53 53  0  0  1  0            999 V2000
   -8.5293  -13.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148  -13.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003  -11.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859  -12.3347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734  -11.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984  -13.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714  -12.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714  -13.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569  -13.9847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9569  -14.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714  -15.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859  -14.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003  -15.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859  -13.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003  -13.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148  -13.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148  -14.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5293  -15.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6155  -16.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0024  -16.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225  -16.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8350  -15.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6555  -15.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2829  -14.8866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4545  -14.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2391  -13.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106  -13.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7975  -12.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1952  -12.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8083  -13.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5930  -13.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2061  -13.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9907  -13.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424  -13.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280  -13.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135  -13.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135  -12.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846  -12.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444  -12.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733  -12.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878  -11.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167  -11.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457  -11.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746  -11.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 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
 33 34  1  0  0  0  0
 10 35  1  6  0  0  0
 36 35  1  4  0  0  0
 36 37  2  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0285524
     RDKit          3D
PE(5-iso PGF2VI/P-18:1(9Z))
127127  0  0  0  0  0  0  0  0999 V2000
   14.9321    0.6918    4.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810    0.8725    3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5427   -0.2686    3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0897   -0.0873    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1766   -1.2053    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -1.2427    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.0371    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    0.4039    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -0.6021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.4528   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.8249   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    1.3496   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.3971   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.8981   -3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    2.1685   -3.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.2725   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    2.0333   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.0766   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.2825   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.0530   -1.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4316   -0.7814   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -1.0666   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.7543    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.1542    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -2.0067   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.9949   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.3059   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240   -0.3860    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.9458    1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9711    1.3088    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7965    2.6523    1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    1.0432    3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.2502    3.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2691    0.3129    4.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651    0.9123    2.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3414    0.1809    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    0.7962    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8011    0.1145    3.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7566   -1.1260    2.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8524    1.0327    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2334    0.4905    2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4798   -0.7243    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1860   -0.5682    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0303    0.5165   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.8794   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.2279   -2.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.1419   -4.2245 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3455   -1.5002   -4.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -3.7587   -3.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -2.1362   -5.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.2571   -6.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.2105   -7.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -0.7943   -6.9941 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721   -0.0192    5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9974    0.3507    4.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9707    1.6814    5.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271    0.9451    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9265    1.8478    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047   -1.2182    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884   -0.2833    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0139   -0.0610    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.9122    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161   -1.0754    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7054   -2.2074    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975   -1.4363    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3334   -2.1230    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -0.0833    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192    0.8443    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523    1.4236    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6651    0.4829    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -1.6230   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -1.2966   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    0.7004    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    1.6290    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    2.2947   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3469    1.4764   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    0.0097   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.5135   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    0.9953   -4.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    0.1164   -4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    2.3680   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    3.0629   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    3.3023   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.6028   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.6151   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.9463    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.9092   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.0387    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.6755   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.2937    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -2.9584   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863   -0.8197   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.4363   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -1.2273    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138   -0.5327    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    1.7132    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.6379    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.9764    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    2.0255    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    0.4733    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -0.8003    3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.4888    5.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53127  1  0
M  END


  Mrv1652309142104532D          

 53 53  0  0  1  0            999 V2000
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   -0.6701  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7601  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746  -11.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891  -11.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
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  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  6  0  0  0
 36 35  1  4  0  0  0
 36 37  2  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  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0285524

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCC=CO[C@H](COC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-49-36(34-52-53(47,48)51-31-29-42)33-50-41(46)26-22-21-25-37-38(40(45)32-39(37)44)28-27-35(43)24-20-6-4-2/h12-13,21-23,27-28,30,35-40,43-45H,3-11,14-20,24-26,29,31-34,42H2,1-2H3,(H,47,48)/b13-12-,22-21-,28-27+,30-23?/t35-,36-,37+,38-,39+,40-/m1/s1

> <INCHI_KEY>
YSKSGJUDZNCGJW-UGCPELCHSA-N

> <FORMULA>
C41H74NO10P

> <MOLECULAR_WEIGHT>
772.014

> <EXACT_MASS>
771.505034585

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.89347653847179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.836239970177455

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.513974918376064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8689607469440164

> <JCHEM_PKA_STRONGEST_BASIC>
9.99991603969688

> <JCHEM_POLAR_SURFACE_AREA>
177.99999999999997

> <JCHEM_REFRACTIVITY>
215.84610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0285524
     RDKit          3D
PE(5-iso PGF2VI/P-18:1(9Z))
127127  0  0  0  0  0  0  0  0999 V2000
   14.9321    0.6918    4.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810    0.8725    3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5427   -0.2686    3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0897   -0.0873    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1766   -1.2053    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -1.2427    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.0371    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    0.4039    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -0.6021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.4528   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.8249   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    1.3496   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.3971   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.8981   -3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    2.1685   -3.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.2725   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    2.0333   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.0766   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.2825   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.0530   -1.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4316   -0.7814   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -1.0666   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.7543    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.1542    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -2.0067   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.9949   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.3059   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3941    0.9458    1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9711    1.3088    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7965    2.6523    1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    1.0432    3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.2502    3.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2691    0.3129    4.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651    0.9123    2.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3414    0.1809    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    0.7962    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2721   -0.0192    5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0275    0.0413   -6.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  N   UNK     0     -15.921 -25.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -14.588 -24.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.588 -23.025   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.254 -22.255   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0     -11.920 -23.025   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0     -11.150 -21.691   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -12.690 -24.358   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.587 -23.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.587 -25.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.253 -26.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.253 -27.645   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.587 -28.415   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -11.920 -27.645   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -13.254 -28.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -11.920 -26.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.254 -25.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.588 -26.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.588 -27.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.921 -28.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.082 -29.946   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.938 -30.977   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -17.589 -30.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.359 -28.933   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -19.890 -28.772   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -17.328 -27.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.648 -26.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.113 -25.806   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.433 -24.300   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -18.289 -23.269   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -20.898 -23.824   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.042 -24.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.507 -24.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.651 -25.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.116 -24.933   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.919 -25.335   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.586 -26.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.252 -25.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.252 -23.795   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.918 -23.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.585 -23.795   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.251 -23.025   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.083 -23.795   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.417 -23.025   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.750 -23.795   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.084 -23.025   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.084 -21.485   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.418 -20.715   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.751 -21.485   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.085 -20.715   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.419 -21.485   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.752 -20.715   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.086 -21.485   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.420 -20.715   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   35                                                  
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   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

COMPND    HMDB0285524
HETATM    1  C1  UNL     1      14.932   0.692   4.918  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.481   0.873   3.498  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.543  -0.269   3.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.090  -0.087   1.701  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.177  -1.205   1.309  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.969  -1.243   2.177  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.212   0.037   2.104  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.723   0.404   0.716  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.839  -0.602   0.136  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.586  -0.453  -0.245  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.882   0.825  -0.124  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.426   1.350  -1.474  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.483   0.397  -2.181  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.039   0.898  -3.501  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.302   2.168  -3.564  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.991   2.272  -2.893  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.924   2.033  -1.456  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.132   1.077  -0.940  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.353   0.283  -1.735  1.00  0.00           O  
HETATM   20  C19 UNL     1       0.026  -0.053  -1.680  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.432  -0.781  -0.440  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.826  -1.067  -0.628  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.596  -1.754   0.284  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.079  -2.154   1.343  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.039  -2.007  -0.033  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.635  -0.995  -0.908  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.680  -0.306  -0.540  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.424  -0.386   0.716  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.394   0.946   1.413  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.971   1.309   1.712  1.00  0.00           C  
HETATM   31  O4  UNL     1      -4.797   2.652   1.421  1.00  0.00           O  
HETATM   32  C28 UNL     1      -4.777   1.043   3.202  1.00  0.00           C  
HETATM   33  C29 UNL     1      -6.004   0.250   3.610  1.00  0.00           C  
HETATM   34  O5  UNL     1      -6.269   0.313   4.957  1.00  0.00           O  
HETATM   35  C30 UNL     1      -7.065   0.912   2.757  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.341   0.181   2.773  1.00  0.00           C  
HETATM   37  C32 UNL     1      -9.464   0.796   3.117  1.00  0.00           C  
HETATM   38  C33 UNL     1     -10.801   0.115   3.157  1.00  0.00           C  
HETATM   39  O6  UNL     1     -10.757  -1.126   2.566  1.00  0.00           O  
HETATM   40  C34 UNL     1     -11.852   1.033   2.638  1.00  0.00           C  
HETATM   41  C35 UNL     1     -13.233   0.491   2.627  1.00  0.00           C  
HETATM   42  C36 UNL     1     -13.480  -0.724   1.816  1.00  0.00           C  
HETATM   43  C37 UNL     1     -13.186  -0.568   0.347  1.00  0.00           C  
HETATM   44  C38 UNL     1     -14.030   0.517  -0.287  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.329  -0.879  -2.898  1.00  0.00           C  
HETATM   46  O7  UNL     1      -1.671  -1.228  -2.873  1.00  0.00           O  
HETATM   47  P1  UNL     1      -2.102  -2.142  -4.224  1.00  0.00           P  
HETATM   48  O8  UNL     1      -3.346  -1.500  -4.830  1.00  0.00           O  
HETATM   49  O9  UNL     1      -2.415  -3.759  -3.800  1.00  0.00           O  
HETATM   50  O10 UNL     1      -0.903  -2.136  -5.396  1.00  0.00           O  
HETATM   51  C40 UNL     1      -1.226  -1.257  -6.412  1.00  0.00           C  
HETATM   52  C41 UNL     1      -0.173  -1.210  -7.491  1.00  0.00           C  
HETATM   53  N1  UNL     1       1.108  -0.794  -6.994  1.00  0.00           N  
HETATM   54  H1  UNL     1      14.272  -0.019   5.460  1.00  0.00           H  
HETATM   55  H2  UNL     1      15.997   0.351   4.892  1.00  0.00           H  
HETATM   56  H3  UNL     1      14.971   1.681   5.447  1.00  0.00           H  
HETATM   57  H4  UNL     1      15.327   0.945   2.805  1.00  0.00           H  
HETATM   58  H5  UNL     1      13.926   1.848   3.453  1.00  0.00           H  
HETATM   59  H6  UNL     1      14.105  -1.218   3.198  1.00  0.00           H  
HETATM   60  H7  UNL     1      12.688  -0.283   3.835  1.00  0.00           H  
HETATM   61  H8  UNL     1      14.014  -0.061   1.045  1.00  0.00           H  
HETATM   62  H9  UNL     1      12.606   0.912   1.617  1.00  0.00           H  
HETATM   63  H10 UNL     1      11.916  -1.075   0.225  1.00  0.00           H  
HETATM   64  H11 UNL     1      12.705  -2.207   1.397  1.00  0.00           H  
HETATM   65  H12 UNL     1      11.198  -1.436   3.243  1.00  0.00           H  
HETATM   66  H13 UNL     1      10.333  -2.123   1.876  1.00  0.00           H  
HETATM   67  H14 UNL     1       9.328  -0.083   2.803  1.00  0.00           H  
HETATM   68  H15 UNL     1      10.819   0.844   2.552  1.00  0.00           H  
HETATM   69  H16 UNL     1       9.352   1.424   0.779  1.00  0.00           H  
HETATM   70  H17 UNL     1      10.665   0.483   0.088  1.00  0.00           H  
HETATM   71  H18 UNL     1       9.248  -1.623  -0.012  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.037  -1.297  -0.667  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.979   0.700   0.560  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.464   1.629   0.338  1.00  0.00           H  
HETATM   75  H22 UNL     1       5.870   2.295  -1.328  1.00  0.00           H  
HETATM   76  H23 UNL     1       7.347   1.476  -2.082  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.701   0.010  -1.510  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.127  -0.513  -2.392  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.941   0.995  -4.170  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.419   0.116  -4.002  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.109   2.368  -4.665  1.00  0.00           H  
HETATM   82  H29 UNL     1       4.901   3.063  -3.262  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.539   3.302  -3.063  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.215   1.603  -3.379  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.506   2.615  -0.761  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.123   0.946   0.122  1.00  0.00           H  
HETATM   87  H34 UNL     1      -0.574   0.909  -1.677  1.00  0.00           H  
HETATM   88  H35 UNL     1      -0.386  -0.039   0.394  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.138  -1.675  -0.202  1.00  0.00           H  
HETATM   90  H37 UNL     1      -4.605  -2.294   0.850  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.001  -2.958  -0.659  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.186  -0.820  -1.896  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.053   0.436  -1.273  1.00  0.00           H  
HETATM   94  H41 UNL     1      -6.203  -1.227   1.370  1.00  0.00           H  
HETATM   95  H42 UNL     1      -7.514  -0.533   0.423  1.00  0.00           H  
HETATM   96  H43 UNL     1      -6.854   1.713   0.743  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.252   0.638   1.188  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.407   2.976   0.699  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.774   2.025   3.747  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.849   0.473   3.404  1.00  0.00           H  
HETATM  101  H48 UNL     1      -5.817  -0.800   3.324  1.00  0.00           H  
HETATM  102  H49 UNL     1      -5.882  -0.489   5.407  1.00  0.00           H  
HETATM  103  H50 UNL     1      -7.153   1.955   3.115  1.00  0.00           H  
HETATM  104  H51 UNL     1      -8.372  -0.861   2.506  1.00  0.00           H  
HETATM  105  H52 UNL     1      -9.379   1.852   3.381  1.00  0.00           H  
HETATM  106  H53 UNL     1     -11.001  -0.057   4.240  1.00  0.00           H  
HETATM  107  H54 UNL     1     -10.789  -1.884   3.233  1.00  0.00           H  
HETATM  108  H55 UNL     1     -11.513   1.423   1.658  1.00  0.00           H  
HETATM  109  H56 UNL     1     -11.865   1.935   3.307  1.00  0.00           H  
HETATM  110  H57 UNL     1     -13.521   0.228   3.688  1.00  0.00           H  
HETATM  111  H58 UNL     1     -13.996   1.252   2.337  1.00  0.00           H  
HETATM  112  H59 UNL     1     -12.980  -1.624   2.182  1.00  0.00           H  
HETATM  113  H60 UNL     1     -14.585  -0.961   1.866  1.00  0.00           H  
HETATM  114  H61 UNL     1     -12.105  -0.449   0.128  1.00  0.00           H  
HETATM  115  H62 UNL     1     -13.497  -1.516  -0.147  1.00  0.00           H  
HETATM  116  H63 UNL     1     -13.442   1.434  -0.484  1.00  0.00           H  
HETATM  117  H64 UNL     1     -14.927   0.760   0.356  1.00  0.00           H  
HETATM  118  H65 UNL     1     -14.458   0.200  -1.271  1.00  0.00           H  
HETATM  119  H66 UNL     1       0.302  -1.797  -2.851  1.00  0.00           H  
HETATM  120  H67 UNL     1      -0.093  -0.367  -3.839  1.00  0.00           H  
HETATM  121  H68 UNL     1      -1.726  -4.383  -4.122  1.00  0.00           H  
HETATM  122  H69 UNL     1      -1.291  -0.241  -5.943  1.00  0.00           H  
HETATM  123  H70 UNL     1      -2.203  -1.500  -6.871  1.00  0.00           H  
HETATM  124  H71 UNL     1      -0.492  -0.442  -8.239  1.00  0.00           H  
HETATM  125  H72 UNL     1      -0.107  -2.158  -8.052  1.00  0.00           H  
HETATM  126  H73 UNL     1       1.717  -1.546  -6.653  1.00  0.00           H  
HETATM  127  H74 UNL     1       1.028   0.041  -6.400  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   18   85
CONECT   18   19   86
CONECT   19   20
CONECT   20   21   45   87
CONECT   21   22   88   89
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   90   91
CONECT   26   27   27   92
CONECT   27   28   93
CONECT   28   29   94   95
CONECT   29   30   35   96
CONECT   30   31   32   97
CONECT   31   98
CONECT   32   33   99  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36  103
CONECT   36   37   37  104
CONECT   37   38  105
CONECT   38   39   40  106
CONECT   39  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44  116  117  118
CONECT   45   46  119  120
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  121
CONECT   50   51
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53  126  127
END

HMDB0285524
     RDKit          3D
PE(5-iso PGF2VI/P-18:1(9Z))
127127  0  0  0  0  0  0  0  0999 V2000
   14.9321    0.6918    4.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4810    0.8725    3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5427   -0.2686    3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0897   -0.0873    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1766   -1.2053    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -1.2427    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.0371    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    0.4039    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -0.6021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.4528   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.8249   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    1.3496   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.3971   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.8981   -3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    2.1685   -3.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.2725   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    2.0333   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.0766   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.2825   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.0530   -1.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4316   -0.7814   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -1.0666   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.7543    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.1542    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -2.0067   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.9949   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.3059   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240   -0.3860    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.9458    1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9711    1.3088    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7965    2.6523    1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    1.0432    3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.2502    3.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2691    0.3129    4.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651    0.9123    2.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3414    0.1809    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    0.7962    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8011    0.1145    3.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7566   -1.1260    2.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8524    1.0327    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2334    0.4905    2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4798   -0.7243    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1860   -0.5682    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0303    0.5165   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.8794   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.2279   -2.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.1419   -4.2245 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3455   -1.5002   -4.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -3.7587   -3.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -2.1362   -5.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.2571   -6.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.2105   -7.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -0.7943   -6.9941 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721   -0.0192    5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9974    0.3507    4.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9707    1.6814    5.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271    0.9451    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9265    1.8478    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047   -1.2182    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884   -0.2833    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0139   -0.0610    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.9122    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161   -1.0754    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7054   -2.2074    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975   -1.4363    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0275    0.0413   -6.4002 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
(2-Aminoethoxy)[(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₁H₇₄NO₁₀P

Average Molecular Weight

772.014

Monoisotopic Molecular Weight

771.505034585

IUPAC Name

(2-aminoethoxy)[(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCC=CO[C@H](COC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC)COP(O)(=O)OCCN

InChI Identifier

InChI=1S/C41H74NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-49-36(34-52-53(47,48)51-31-29-42)33-50-41(46)26-22-21-25-37-38(40(45)32-39(37)44)28-27-35(43)24-20-6-4-2/h12-13,21-23,27-28,30,35-40,43-45H,3-11,14-20,24-26,29,31-34,42H2,1-2H3,(H,47,48)/b13-12-,22-21-,28-27+,30-23?/t35-,36-,37+,38-,39+,40-/m1/s1

InChI Key

YSKSGJUDZNCGJW-UGCPELCHSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Diabetes mellitus type 2 (PMID: 30402908)
Non-alcoholic fatty liver disease (PMID: 26811286)
Parkinson's disease (PMID: 26811286)

Nervous system disorder

Central nervous system disorder

Alzheimer's Disease (PMID: 26811286)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0285524)

golgi apparatus membrane (HMDB: HMDB0285524)
cell membrane (HMDB: HMDB0285524)

Cell

All cells and tissues (HMDB: HMDB0285524)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylethanolamine Biosynthesis (HMDB: HMDB0285524)

Biochemical process

Lipid transport (PMID: 26811286)

Cellular process

Autophagy (PMID: 26811286)

Role

Biological role

Nutrient

Nutrient (PMID: 26811286)

Industrial application

Pharmaceutical industry

Biomarker

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	6.51	ALOGPS
logP	6.84	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	215.85 m³·mol⁻¹	ChemAxon
Polarizability	90.89 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]+	282.045	32859911
AllCCS	[M+H-H2O]+	282.019	32859911
AllCCS	[M+Na]+	282.019	32859911
AllCCS	[M+NH4]+	282.03	32859911
AllCCS	[M-H]-	273.976	32859911
AllCCS	[M+Na-2H]-	280.251	32859911
AllCCS	[M+HCOO]-	287.184	32859911
DeepCCS	[M+H]+	274.36	30932474
DeepCCS	[M-H]-	272.535	30932474
DeepCCS	[M-2H]-	305.775	30932474
DeepCCS	[M+Na]+	279.966	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 10V, Positive-QTOF	splash10-0f79-1000003900-6bf742773445d385fc5a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 20V, Positive-QTOF	splash10-03di-3101005900-deed57aeadb8660432b2	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 40V, Positive-QTOF	splash10-0006-9201000000-3ccb84ae14cbc8a7df20	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 10V, Negative-QTOF	splash10-00di-0000000900-9120bf63416b51b61a8b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 20V, Negative-QTOF	splash10-0kp0-4112531900-368b01662afefadd6720	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(5-iso PGF2VI/P-18:1(9Z)) 40V, Negative-QTOF	splash10-004i-9001100000-29f707667c015ea80ccb	2021-10-19	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

2. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

3. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

4. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

5. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

6. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

7. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

8. 85/88 kDa calcium-independent phospholipase A2

General function:: Involved in metabolic process
Specific function:: Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:: PLA2G6
Uniprot ID:: O60733
Molecular weight:: 84092.635

Enzyme Details

9. Group IID secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:: PLA2G2D
Uniprot ID:: Q9UNK4
Molecular weight:: 16546.1

Enzyme Details

10. Phospholipase D2

General function:: Involved in protein binding
Specific function:: May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:: PLD2
Uniprot ID:: O14939
Molecular weight:: 104656.485

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Showing metabocard for PE(5-iso PGF2VI/P-18:1(9Z)) (HMDB0285524)

MOL for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

3D MOL for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

3D SDF for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

3D-SDF for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

PDB for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

3D PDB for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

SMILES for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

INCHI for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

Structure for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

3D Structure for HMDB0285524 (PE(5-iso PGF2VI/P-18:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes