Jump To Section:

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

2021-09-12 03:22:56 UTC

Update Date

2022-11-30 19:54:08 UTC

HMDB ID

HMDB0261429

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE(PGD2/18:2(9Z,12Z))

Description

PE(PGD2/18:2(9Z,12Z)) 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(PGD2/18:2(9Z,12Z)), in particular, consists of one chain of one Prostaglandin D2 at the C-1 position and one chain of 9Z,12Z-octadecadienoyl 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


  Mrv1652309122105232D          

 56 56  0  0  1  0            999 V2000
    7.2522   -6.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -6.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -5.4693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -5.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -5.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -4.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -3.3305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6372   -3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -2.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -5.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7877   -6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1071   -6.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -6.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -5.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -5.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -5.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8786   -4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -2.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4317   -2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -3.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6806   -5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0970   -5.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507   -5.2806    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0261429
     RDKit          3D
PE(PGD2/18:2(9Z,12Z))
130130  0  0  0  0  0  0  0  0999 V2000
    8.2461   -5.5564    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -5.2354   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369   -4.9717   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450   -3.8361    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   -2.4827   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -2.0847   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   -1.0796   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254   -0.0879   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   -0.1296    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    0.7739    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.0722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    2.2766    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.2686    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.6389    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.7701    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -0.6885    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.3593    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.7155    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.0981    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.3293   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.0065    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161    0.9809   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.7037   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.9137   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.4330   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    2.7090   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.9447   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.6770   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    1.9904   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8641    1.7194   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1716    1.0519   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.2388   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2166   -1.2408   -1.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6697   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -2.1002   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -2.1601    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -3.0915    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -0.9314    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6990   -1.1524    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2811   -2.3323    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911   -2.3867    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2798   -1.4011    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2755   -2.1461   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7718   -2.1683   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3619   -3.4723   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8777   -3.4098   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5017   -4.7298    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    2.4811    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.1019    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    4.7159    1.4010 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2260    5.4581    1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    4.7515    2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    5.5240    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    6.8495    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    7.5576   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    7.4853   -1.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746   -6.3862    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -5.9032    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -4.6888    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -4.4520   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -6.1683   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -5.8863   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152   -4.8806   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -3.8373    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -4.0601    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -1.7505    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -2.7288   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568   -2.7096   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -0.9645   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492    0.9280   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.0277   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -1.0490    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792    0.5634    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0278    2.3083   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    2.8406    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    2.1841    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    3.3260    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.2363    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827    1.3664   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    1.5713    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.6829    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    0.9420   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    1.1177    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.8181    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -1.1675    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -1.1539   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -2.4450    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.5602    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0688   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.3903   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.2504    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    3.6938    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    3.5908   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    3.5101   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.0169   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.1557   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    2.5006   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498    1.9882   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    0.9585    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9200    1.7374    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9138    0.0689   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9995   -1.8711   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -1.2076   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -3.1415   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -1.6980   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.2655    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -0.2784    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7024   -3.2365    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1093   -3.3625    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4790   -0.5977    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8784   -1.2153   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8782   -2.9748   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0385   -1.9240   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1816   -1.3271    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9675   -4.2796   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0968   -3.6320    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2433   -2.5727    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1891   -3.2037   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8024   -5.5847    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4133   -4.9514   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7172   -4.6452    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.9970   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    2.5415    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    4.5007    3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    7.3926    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    6.8208    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    7.0066   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    8.6284   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    8.4332   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    7.0234   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 21 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 38 32  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 21 88  1  1
 22 89  1  0
 22 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  6
 33102  1  6
 34103  1  0
 35104  1  0
 35105  1  0
 38106  1  1
 39107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 52124  1  0
 54125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
M  END


  Mrv1652309122105232D          

 56 56  0  0  1  0            999 V2000
    7.2522   -6.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -6.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -5.4693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -5.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -5.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -4.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -3.3305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6372   -3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -2.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -5.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7877   -6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1071   -6.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -6.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -5.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -5.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -5.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8786   -4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -2.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4317   -2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -3.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6806   -5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0970   -5.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507   -5.2806    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0261429

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-43(49)55-37(35-54-56(50,51)53-32-31-44)34-52-42(48)27-23-20-19-22-26-38-39(41(47)33-40(38)46)30-29-36(45)25-21-6-4-2/h9-10,12-13,19,22,29-30,36-40,45-46H,3-8,11,14-18,20-21,23-28,31-35,44H2,1-2H3,(H,50,51)/b10-9-,13-12-,22-19-,30-29+/t36-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
AFYHISPHSCSHRZ-WXDRLHJESA-N

> <FORMULA>
C43H74NO11P

> <MOLECULAR_WEIGHT>
812.035

> <EXACT_MASS>
811.499949205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.04986524149963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.584896720028393

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.982978346973496

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8689487402813656

> <JCHEM_PKA_STRONGEST_BASIC>
9.999884176234737

> <JCHEM_POLAR_SURFACE_AREA>
191.90999999999997

> <JCHEM_REFRACTIVITY>
224.79060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0261429
     RDKit          3D
PE(PGD2/18:2(9Z,12Z))
130130  0  0  0  0  0  0  0  0999 V2000
    8.2461   -5.5564    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -5.2354   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369   -4.9717   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450   -3.8361    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   -2.4827   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -2.0847   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   -1.0796   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254   -0.0879   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   -0.1296    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    0.7739    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.0722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    2.2766    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.2686    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.6389    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.7701    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -0.6885    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.3593    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.7155    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.0981    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.3293   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.0065    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161    0.9809   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.7037   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.9137   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.4330   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    2.7090   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.9447   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.6770   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    1.9904   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8641    1.7194   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1716    1.0519   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.2388   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2166   -1.2408   -1.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6697   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -2.1002   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -2.1601    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -3.0915    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -0.9314    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6990   -1.1524    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2811   -2.3323    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911   -2.3867    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2798   -1.4011    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2755   -2.1461   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7718   -2.1683   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3619   -3.4723   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8777   -3.4098   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5017   -4.7298    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    2.4811    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.1019    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    4.7159    1.4010 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2260    5.4581    1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    4.7515    2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    5.5240    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    6.8495    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    7.5576   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    7.4853   -1.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746   -6.3862    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -5.9032    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -4.6888    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -4.4520   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -6.1683   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -5.8863   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152   -4.8806   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -3.8373    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -4.0601    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -1.7505    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -2.7288   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568   -2.7096   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -0.9645   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492    0.9280   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.0277   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -1.0490    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792    0.5634    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0278    2.3083   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    2.8406    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    2.1841    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    3.3260    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.2363    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827    1.3664   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    1.5713    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.6829    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    0.9420   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    1.1177    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.8181    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -1.1675    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -1.1539   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -2.4450    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.5602    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0688   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.3903   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.2504    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    3.6938    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    3.5908   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    3.5101   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.0169   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.1557   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    2.5006   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498    1.9882   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    0.9585    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9200    1.7374    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9138    0.0689   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9995   -1.8711   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -1.2076   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -3.1415   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -1.6980   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.2655    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -0.2784    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7024   -3.2365    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1093   -3.3625    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4790   -0.5977    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8784   -1.2153   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8782   -2.9748   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0385   -1.9240   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1816   -1.3271    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9675   -4.2796   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0968   -3.6320    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2433   -2.5727    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1891   -3.2037   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8024   -5.5847    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4133   -4.9514   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7172   -4.6452    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.9970   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    2.5415    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    4.5007    3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    7.3926    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    6.8208    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    7.0066   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    8.6284   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    8.4332   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    7.0234   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 21 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 38 32  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 21 88  1  1
 22 89  1  0
 22 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  6
 33102  1  6
 34103  1  0
 35104  1  0
 35105  1  0
 38106  1  1
 39107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 52124  1  0
 54125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  N   UNK     0      13.537 -11.971   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.114 -11.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.893 -12.323   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.470 -11.736   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       9.266 -10.209   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       7.740 -10.413   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.793 -10.006   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.063  -8.683   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.283  -7.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.080  -6.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.656  -5.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.436  -6.569   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.012  -5.982   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.809  -4.456   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.792  -6.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.368  -6.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.148  -7.274   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.351  -8.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.131  -9.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.293  -9.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.513 -10.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.470 -11.631   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.200 -12.502   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.921 -12.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.861 -10.927   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.400 -10.970   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.990  -9.657   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.507  -8.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.508  -7.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.025  -5.583   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.539  -5.304   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.026  -4.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.543  -2.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.544  -1.787   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.061  -0.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.062   0.837   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.300  -5.278   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.724  -5.865   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.927  -7.391   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.944  -4.925   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.368  -5.512   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.588  -4.573   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.012  -5.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.232  -4.221   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.656  -4.808   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.859  -6.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.639  -7.274   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.842  -8.800   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.266  -9.387   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.469 -10.914   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.893 -11.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.113 -10.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.537 -11.149   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.757 -10.209   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.181 -10.797   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.401  -9.857   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   37                                                  
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   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

COMPND    HMDB0261429
HETATM    1  C1  UNL     1       8.246  -5.556   0.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.871  -5.235  -0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.337  -4.972  -0.609  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.745  -3.836   0.252  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.215  -2.483  -0.165  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.628  -2.085  -1.506  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.383  -1.080  -1.848  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.025  -0.088  -1.005  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.889  -0.130   0.428  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.414   0.774   1.265  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.914   2.072   0.843  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.483   2.277   1.226  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.568   1.269   0.574  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.168   1.639   1.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.117   0.770   0.452  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.212  -0.689   0.769  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.036  -1.359   0.056  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.797  -0.716   0.608  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.298  -1.098   1.676  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.198   0.329  -0.089  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.051   1.006   0.324  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.916   0.981  -0.685  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.181   1.704  -0.188  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.375   1.914  -0.833  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.547   1.433  -1.962  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.408   2.709  -0.157  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.659   2.945  -0.903  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.435   1.677  -1.215  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.657   1.990  -1.967  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.864   1.719  -1.561  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.172   1.052  -0.278  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.945  -0.239  -0.515  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.217  -1.241  -1.343  1.00  0.00           C  
HETATM   34  O5  UNL     1      -6.375  -0.670  -2.303  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.475  -2.100  -0.381  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.430  -2.160   0.781  1.00  0.00           C  
HETATM   37  O6  UNL     1      -7.482  -3.091   1.551  1.00  0.00           O  
HETATM   38  C32 UNL     1      -8.234  -0.931   0.788  1.00  0.00           C  
HETATM   39  C33 UNL     1      -9.699  -1.152   0.852  1.00  0.00           C  
HETATM   40  C34 UNL     1     -10.281  -2.332   0.939  1.00  0.00           C  
HETATM   41  C35 UNL     1     -11.791  -2.387   0.996  1.00  0.00           C  
HETATM   42  O7  UNL     1     -12.280  -1.401   1.832  1.00  0.00           O  
HETATM   43  C36 UNL     1     -12.276  -2.146  -0.439  1.00  0.00           C  
HETATM   44  C37 UNL     1     -13.772  -2.168  -0.522  1.00  0.00           C  
HETATM   45  C38 UNL     1     -14.362  -3.472  -0.082  1.00  0.00           C  
HETATM   46  C39 UNL     1     -15.878  -3.410  -0.193  1.00  0.00           C  
HETATM   47  C40 UNL     1     -16.502  -4.730   0.252  1.00  0.00           C  
HETATM   48  C41 UNL     1       2.328   2.481   0.651  1.00  0.00           C  
HETATM   49  O8  UNL     1       1.150   3.102   1.052  1.00  0.00           O  
HETATM   50  P1  UNL     1       1.497   4.716   1.401  1.00  0.00           P  
HETATM   51  O9  UNL     1       0.226   5.458   1.776  1.00  0.00           O  
HETATM   52  O10 UNL     1       2.524   4.751   2.754  1.00  0.00           O  
HETATM   53  O11 UNL     1       2.199   5.524   0.108  1.00  0.00           O  
HETATM   54  C42 UNL     1       2.437   6.850   0.517  1.00  0.00           C  
HETATM   55  C43 UNL     1       3.064   7.558  -0.655  1.00  0.00           C  
HETATM   56  N1  UNL     1       2.105   7.485  -1.750  1.00  0.00           N  
HETATM   57  H1  UNL     1       8.775  -6.386   1.151  1.00  0.00           H  
HETATM   58  H2  UNL     1       7.210  -5.903   0.445  1.00  0.00           H  
HETATM   59  H3  UNL     1       8.217  -4.689   1.321  1.00  0.00           H  
HETATM   60  H4  UNL     1       8.300  -4.452  -1.217  1.00  0.00           H  
HETATM   61  H5  UNL     1       8.757  -6.168  -1.326  1.00  0.00           H  
HETATM   62  H6  UNL     1      10.830  -5.886  -0.200  1.00  0.00           H  
HETATM   63  H7  UNL     1      10.715  -4.881  -1.658  1.00  0.00           H  
HETATM   64  H8  UNL     1      11.865  -3.837   0.302  1.00  0.00           H  
HETATM   65  H9  UNL     1      10.417  -4.060   1.294  1.00  0.00           H  
HETATM   66  H10 UNL     1      10.166  -1.750   0.628  1.00  0.00           H  
HETATM   67  H11 UNL     1       9.072  -2.729  -0.283  1.00  0.00           H  
HETATM   68  H12 UNL     1      10.257  -2.710  -2.361  1.00  0.00           H  
HETATM   69  H13 UNL     1      11.561  -0.965  -2.947  1.00  0.00           H  
HETATM   70  H14 UNL     1      11.649   0.928  -1.356  1.00  0.00           H  
HETATM   71  H15 UNL     1      13.141   0.028  -1.308  1.00  0.00           H  
HETATM   72  H16 UNL     1      12.270  -1.049   0.937  1.00  0.00           H  
HETATM   73  H17 UNL     1      11.379   0.563   2.352  1.00  0.00           H  
HETATM   74  H18 UNL     1      11.028   2.308  -0.233  1.00  0.00           H  
HETATM   75  H19 UNL     1      11.493   2.841   1.452  1.00  0.00           H  
HETATM   76  H20 UNL     1       9.344   2.184   2.342  1.00  0.00           H  
HETATM   77  H21 UNL     1       9.134   3.326   1.006  1.00  0.00           H  
HETATM   78  H22 UNL     1       8.824   0.236   0.830  1.00  0.00           H  
HETATM   79  H23 UNL     1       8.583   1.366  -0.528  1.00  0.00           H  
HETATM   80  H24 UNL     1       7.109   1.571   2.165  1.00  0.00           H  
HETATM   81  H25 UNL     1       6.928   2.683   0.796  1.00  0.00           H  
HETATM   82  H26 UNL     1       6.035   0.942  -0.656  1.00  0.00           H  
HETATM   83  H27 UNL     1       5.131   1.118   0.881  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.114  -0.818   1.865  1.00  0.00           H  
HETATM   85  H29 UNL     1       7.146  -1.167   0.470  1.00  0.00           H  
HETATM   86  H30 UNL     1       5.055  -1.154  -1.020  1.00  0.00           H  
HETATM   87  H31 UNL     1       5.029  -2.445   0.210  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.708   0.560   1.278  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.610  -0.069  -0.846  1.00  0.00           H  
HETATM   90  H34 UNL     1       1.232   1.390  -1.656  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.691   2.250   0.834  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.951   3.694   0.140  1.00  0.00           H  
HETATM   93  H37 UNL     1      -4.321   3.591  -0.267  1.00  0.00           H  
HETATM   94  H38 UNL     1      -3.459   3.510  -1.851  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.752   1.017  -1.811  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.578   1.156  -0.259  1.00  0.00           H  
HETATM   97  H41 UNL     1      -5.573   2.501  -2.962  1.00  0.00           H  
HETATM   98  H42 UNL     1      -7.750   1.988  -2.186  1.00  0.00           H  
HETATM   99  H43 UNL     1      -6.350   0.958   0.411  1.00  0.00           H  
HETATM  100  H44 UNL     1      -7.920   1.737   0.238  1.00  0.00           H  
HETATM  101  H45 UNL     1      -8.914   0.069  -1.004  1.00  0.00           H  
HETATM  102  H46 UNL     1      -8.000  -1.871  -1.844  1.00  0.00           H  
HETATM  103  H47 UNL     1      -5.576  -1.208  -2.441  1.00  0.00           H  
HETATM  104  H48 UNL     1      -6.361  -3.142  -0.762  1.00  0.00           H  
HETATM  105  H49 UNL     1      -5.485  -1.698  -0.098  1.00  0.00           H  
HETATM  106  H50 UNL     1      -7.945  -0.266   1.657  1.00  0.00           H  
HETATM  107  H51 UNL     1     -10.328  -0.278   0.823  1.00  0.00           H  
HETATM  108  H52 UNL     1      -9.702  -3.236   0.968  1.00  0.00           H  
HETATM  109  H53 UNL     1     -12.109  -3.362   1.363  1.00  0.00           H  
HETATM  110  H54 UNL     1     -12.479  -0.598   1.289  1.00  0.00           H  
HETATM  111  H55 UNL     1     -11.878  -1.215  -0.845  1.00  0.00           H  
HETATM  112  H56 UNL     1     -11.878  -2.975  -1.073  1.00  0.00           H  
HETATM  113  H57 UNL     1     -14.039  -1.924  -1.575  1.00  0.00           H  
HETATM  114  H58 UNL     1     -14.182  -1.327   0.099  1.00  0.00           H  
HETATM  115  H59 UNL     1     -13.967  -4.280  -0.728  1.00  0.00           H  
HETATM  116  H60 UNL     1     -14.097  -3.632   0.974  1.00  0.00           H  
HETATM  117  H61 UNL     1     -16.243  -2.573   0.439  1.00  0.00           H  
HETATM  118  H62 UNL     1     -16.189  -3.204  -1.228  1.00  0.00           H  
HETATM  119  H63 UNL     1     -15.802  -5.585   0.114  1.00  0.00           H  
HETATM  120  H64 UNL     1     -17.413  -4.951  -0.320  1.00  0.00           H  
HETATM  121  H65 UNL     1     -16.717  -4.645   1.330  1.00  0.00           H  
HETATM  122  H66 UNL     1       2.661   2.997  -0.284  1.00  0.00           H  
HETATM  123  H67 UNL     1       3.127   2.541   1.391  1.00  0.00           H  
HETATM  124  H68 UNL     1       1.956   4.501   3.524  1.00  0.00           H  
HETATM  125  H69 UNL     1       1.478   7.393   0.727  1.00  0.00           H  
HETATM  126  H70 UNL     1       3.082   6.821   1.411  1.00  0.00           H  
HETATM  127  H71 UNL     1       3.964   7.007  -0.946  1.00  0.00           H  
HETATM  128  H72 UNL     1       3.271   8.628  -0.447  1.00  0.00           H  
HETATM  129  H73 UNL     1       1.761   8.433  -1.991  1.00  0.00           H  
HETATM  130  H74 UNL     1       2.523   7.023  -2.567  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7    7   68
CONECT    7    8   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   48   88
CONECT   22   23   89   90
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   30   97
CONECT   30   31   98
CONECT   31   32   99  100
CONECT   32   33   38  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36  104  105
CONECT   36   37   37   38
CONECT   38   39  106
CONECT   39   40   40  107
CONECT   40   41  108
CONECT   41   42   43  109
CONECT   42  110
CONECT   43   44  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47  119  120  121
CONECT   48   49  122  123
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  124
CONECT   53   54
CONECT   54   55  125  126
CONECT   55   56  127  128
CONECT   56  129  130
END

HMDB0261429
     RDKit          3D
PE(PGD2/18:2(9Z,12Z))
130130  0  0  0  0  0  0  0  0999 V2000
    8.2461   -5.5564    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -5.2354   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369   -4.9717   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450   -3.8361    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   -2.4827   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -2.0847   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   -1.0796   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254   -0.0879   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   -0.1296    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    0.7739    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.0722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    2.2766    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.2686    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.6389    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.7701    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -0.6885    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.3593    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.7155    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.0981    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.3293   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.0065    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161    0.9809   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.7037   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.9137   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.4330   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    2.7090   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.9447   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.6770   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    1.9904   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8641    1.7194   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1716    1.0519   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.2388   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2166   -1.2408   -1.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3746   -0.6697   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -2.1002   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -2.1601    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -3.0915    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -0.9314    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6990   -1.1524    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2811   -2.3323    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7911   -2.3867    0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2798   -1.4011    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2755   -2.1461   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7718   -2.1683   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3619   -3.4723   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8777   -3.4098   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5017   -4.7298    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    2.4811    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.1019    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    4.7159    1.4010 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2260    5.4581    1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    4.7515    2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    5.5240    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    6.8495    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    7.5576   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    7.4853   -1.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746   -6.3862    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -5.9032    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -4.6888    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -4.4520   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -6.1683   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -5.8863   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152   -4.8806   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650   -3.8373    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -4.0601    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -1.7505    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -2.7288   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568   -2.7096   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -0.9645   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492    0.9280   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.0277   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -1.0490    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792    0.5634    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0278    2.3083   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927    2.8406    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438    2.1841    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    3.3260    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.2363    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827    1.3664   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    1.5713    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.6829    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    0.9420   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    1.1177    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.8181    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -1.1675    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -1.1539   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -2.4450    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.5602    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0688   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.3903   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.2504    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    3.6938    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    3.5908   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    3.5101   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.0169   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.1557   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    2.5006   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498    1.9882   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    0.9585    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9200    1.7374    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9138    0.0689   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9995   -1.8711   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -1.2076   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614   -3.1415   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -1.6980   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.2655    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -0.2784    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7024   -3.2365    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1093   -3.3625    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4790   -0.5977    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8784   -1.2153   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8782   -2.9748   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0385   -1.9240   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1816   -1.3271    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9675   -4.2796   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0968   -3.6320    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2433   -2.5727    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1891   -3.2037   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8024   -5.5847    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4133   -4.9514   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7172   -4.6452    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.9970   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    2.5415    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    4.5007    3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    7.3926    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    6.8208    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    7.0066   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    8.6284   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    8.4332   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    7.0234   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 21 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 38 32  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 21 88  1  1
 22 89  1  0
 22 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  6
 33102  1  6
 34103  1  0
 35104  1  0
 35105  1  0
 38106  1  1
 39107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 52124  1  0
 54125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Aminoethoxy)[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₃H₇₄NO₁₁P

Average Molecular Weight

812.035

Monoisotopic Molecular Weight

811.499949205

IUPAC Name

(2-aminoethoxy)[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H74NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-43(49)55-37(35-54-56(50,51)53-32-31-44)34-52-42(48)27-23-20-19-22-26-38-39(41(47)33-40(38)46)30-29-36(45)25-21-6-4-2/h9-10,12-13,19,22,29-30,36-40,45-46H,3-8,11,14-18,20-21,23-28,31-35,44H2,1-2H3,(H,50,51)/b10-9-,13-12-,22-19-,30-29+/t36-,37+,38+,39+,40-/m0/s1

InChI Key

AFYHISPHSCSHRZ-WXDRLHJESA-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: HMDB0261429)

golgi apparatus membrane (HMDB: HMDB0261429)
cell membrane (HMDB: HMDB0261429)

Cell

All cells and tissues (HMDB: HMDB0261429)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylethanolamine Biosynthesis (HMDB: HMDB0261429)

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	6.29	ALOGPS
logP	7.58	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	191.91 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	224.79 m³·mol⁻¹	ChemAxon
Polarizability	93.05 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]+	286.322	32859911
AllCCS	[M+H-H2O]+	286.423	32859911
AllCCS	[M+Na]+	286.146	32859911
AllCCS	[M+NH4]+	286.191	32859911
AllCCS	[M-H]-	274.712	32859911
AllCCS	[M+Na-2H]-	281.446	32859911
AllCCS	[M+HCOO]-	288.852	32859911
DeepCCS	[M+H]+	276.147	30932474
DeepCCS	[M-H]-	274.322	30932474
DeepCCS	[M-2H]-	307.561	30932474
DeepCCS	[M+Na]+	281.753	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE(PGD2/18:2(9Z,12Z))	CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OCCN	5311.8	Standard polar	33892256
PE(PGD2/18:2(9Z,12Z))	CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OCCN	5006.5	Standard non polar	33892256
PE(PGD2/18:2(9Z,12Z))	CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OCCN	5839.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PE(PGD2/18:2(9Z,12Z)) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	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(PGD2/18:2(9Z,12Z)) (HMDB0261429)

MOL for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

3D MOL for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

3D SDF for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

3D-SDF for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

PDB for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

3D PDB for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

SMILES for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

INCHI for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

Structure for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

3D Structure for HMDB0261429 (PE(PGD2/18:2(9Z,12Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes