Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (61) Show 61 proteins XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 14:24:18 UTC

Update Date

2022-11-30 19:57:07 UTC

HMDB ID

HMDB0268278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(i-21:0/PGJ2)

Description

PA(i-21:0/PGJ2) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids 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, phosphatidic acids 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. PA(i-21:0/PGJ2), in particular, consists of one chain of one 19-methyleicosanoyl at the C-1 position and one chain of Prostaglandin J2 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 PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs 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 PA backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309122116242D          

 55 55  0  0  1  0            999 V2000
   11.9766  -24.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -23.2541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516  -23.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8016  -23.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -22.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911  -22.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911  -21.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9766  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622  -21.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477  -19.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -20.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -22.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8345  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5490  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6924  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6924  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4069  -19.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4931  -18.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001  -18.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7126  -19.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5331  -19.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1606  -19.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3321  -20.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190  -21.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8905  -22.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2774  -22.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6751  -22.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8467  -23.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6313  -23.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8028  -24.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5874  -24.4219    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  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
M  END

HMDB0268278
     RDKit          3D
PA(i-21:0/PGJ2)
132132  0  0  0  0  0  0  0  0999 V2000
   17.5541    1.1959   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4662    2.1076   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916    3.3222   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3198    3.2527   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2507    2.6415   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    1.1921    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3562    0.5023   -1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0472    0.8542    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    0.0377    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773   -0.2931    1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6734    0.6487    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    0.4832    3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597    1.8559    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    1.5582    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    0.1058    0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4417   -0.5149    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -1.9594    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5955   -2.6593    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -2.2930   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -1.0287   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -1.3419   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -2.1381   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -3.4136   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -1.5171   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.3404    0.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3578   -2.2516   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.9258   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.6525   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.6263   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.6693   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    0.5895   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.2404    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.4198    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    0.9040    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.8664   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.3015   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482   -1.1166   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732   -2.1447   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610   -2.2051   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2134   -2.4512   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6061   -2.5713   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5219   -1.5523   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2953   -0.5618    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3965    0.6087    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9474    1.4506   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2374    2.1048   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3893    3.2107    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8640    3.7251    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1336    2.8797    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -2.0119    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -2.2414    1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -1.9092    3.6129 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8147   -0.4948    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -3.0311    4.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.0591    4.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2787    0.1692   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5774    1.2346   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7989    1.5549   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262    1.5403    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5697    2.4387   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.0224   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6582    3.9265    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9858    4.3470   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2646    2.8868   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203    3.2699    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165    2.8837   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845    0.8491    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7020    0.8997   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.3401    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3089   -0.4387   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -1.3328    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    2.8665    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420    2.2625   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474   -0.1780   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.0120    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877   -0.1943    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.4992    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -3.7803    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -2.9343   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.8299   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.5331   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.3429   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -1.9516   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -0.3774   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -3.4129   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -2.9577   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.5602   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.3221   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.2062    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.2024   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.6442   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.2536    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2333    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -0.9973   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.0424    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.5807   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.4402    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2015    1.9724    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906    0.4944    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.8845   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.6221   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785   -1.2597   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -1.4073   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6043   -3.1521   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -2.1567    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1647   -3.2045    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -1.4883    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1603   -1.5664   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8897   -3.3009   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1461   -3.2412   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6485   -3.3883    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5744   -2.0324    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8105   -0.9433   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2680   -0.1565    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8092   -1.0659    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3820    0.2929    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308    1.1825    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9743    0.8451   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1647    2.2709   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5130    2.5458   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0736    1.3378   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371    4.0682    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4877    2.8213    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0208    4.3071   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0794    4.3281    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4573    1.8603    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1009    3.1411    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7805    3.5856    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -2.7244    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.9785    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.7861    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -2.3259    5.4343 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 25 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 15 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  1
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 13 72  1  0
 14 73  1  0
 15 74  1  6
 16 75  1  0
 16 76  1  0
 17 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 25 85  1  1
 26 86  1  0
 26 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 54131  1  0
 55132  1  0
M  END


  Mrv1652309122116242D          

 55 55  0  0  1  0            999 V2000
   11.9766  -24.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -23.2541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516  -23.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8016  -23.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -22.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911  -22.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911  -21.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9766  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622  -21.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477  -19.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -20.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -22.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8345  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5490  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6924  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6924  -19.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4069  -19.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4931  -18.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001  -18.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7126  -19.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5331  -19.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1606  -19.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3321  -20.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190  -21.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8905  -22.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2774  -22.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6751  -22.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8467  -23.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6313  -23.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8028  -24.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5874  -24.4219    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  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
M  END
> <DATABASE_ID>
HMDB0268278

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O10P/c1-4-5-21-28-39(45)32-33-41-38(31-34-42(41)46)27-23-19-20-25-30-44(48)54-40(36-53-55(49,50)51)35-52-43(47)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-37(2)3/h19,23,31-34,37-41,45H,4-18,20-22,24-30,35-36H2,1-3H3,(H2,49,50,51)/b23-19-,33-32+/t38-,39-,40+,41+/m0/s1

> <INCHI_KEY>
HYAUCFUZMNDIPQ-MNZFRLMKSA-N

> <FORMULA>
C44H77O10P

> <MOLECULAR_WEIGHT>
797.064

> <EXACT_MASS>
796.525435677

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.00733095466263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(19-methylicosanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
12.064189693

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234650598872

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317934343890971

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5977836653691497

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
223.53070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(19-methylicosanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0268278
     RDKit          3D
PA(i-21:0/PGJ2)
132132  0  0  0  0  0  0  0  0999 V2000
   17.5541    1.1959   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4662    2.1076   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916    3.3222   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3198    3.2527   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2507    2.6415   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    1.1921    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3562    0.5023   -1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0472    0.8542    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    0.0377    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773   -0.2931    1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6734    0.6487    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    0.4832    3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597    1.8559    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    1.5582    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    0.1058    0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4417   -0.5149    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -1.9594    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5955   -2.6593    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -2.2930   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -1.0287   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -1.3419   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -2.1381   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -3.4136   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -1.5171   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.3404    0.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3578   -2.2516   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.9258   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.6525   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.6263   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.6693   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    0.5895   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.2404    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.4198    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    0.9040    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.8664   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.3015   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482   -1.1166   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732   -2.1447   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610   -2.2051   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2134   -2.4512   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6061   -2.5713   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5219   -1.5523   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2953   -0.5618    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3965    0.6087    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9474    1.4506   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2374    2.1048   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3893    3.2107    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8640    3.7251    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1336    2.8797    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -2.0119    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -2.2414    1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -1.9092    3.6129 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8147   -0.4948    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -3.0311    4.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.0591    4.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2787    0.1692   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5774    1.2346   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7989    1.5549   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262    1.5403    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5697    2.4387   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.0224   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6582    3.9265    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9858    4.3470   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2646    2.8868   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203    3.2699    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165    2.8837   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845    0.8491    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7020    0.8997   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.3401    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3089   -0.4387   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -1.3328    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    2.8665    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420    2.2625   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474   -0.1780   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.0120    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877   -0.1943    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.4992    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -3.7803    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -2.9343   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.8299   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.5331   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.3429   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -1.9516   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -0.3774   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -3.4129   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -2.9577   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.5602   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.3221   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.2062    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.2024   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.6442   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.2536    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2333    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -0.9973   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.0424    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.5807   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.4402    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2015    1.9724    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906    0.4944    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.8845   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.6221   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785   -1.2597   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -1.4073   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6043   -3.1521   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -2.1567    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1647   -3.2045    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -1.4883    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1603   -1.5664   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8897   -3.3009   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1461   -3.2412   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6485   -3.3883    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5744   -2.0324    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8105   -0.9433   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2680   -0.1565    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8092   -1.0659    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3820    0.2929    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308    1.1825    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9743    0.8451   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1647    2.2709   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5130    2.5458   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0736    1.3378   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371    4.0682    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4877    2.8213    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0208    4.3071   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0794    4.3281    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4573    1.8603    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1009    3.1411    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7805    3.5856    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -2.7244    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.9785    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.7861    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -2.3259    5.4343 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 25 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 15 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  1
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 13 72  1  0
 14 73  1  0
 15 74  1  6
 16 75  1  0
 16 76  1  0
 17 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 25 85  1  1
 26 86  1  0
 26 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 54131  1  0
 55132  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  O   UNK     0      22.356 -44.948   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      22.356 -43.408   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      20.816 -43.408   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      23.896 -43.408   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.356 -41.868   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.690 -41.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.690 -39.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.356 -38.788   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.023 -39.558   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.689 -38.788   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.689 -37.248   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.355 -39.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.022 -38.788   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.688 -39.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.354 -38.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.021 -39.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.687 -38.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.353 -39.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.020 -38.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.686 -39.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.352 -38.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.019 -39.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.685 -38.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.351 -39.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.018 -38.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.316 -39.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.650 -38.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.984 -39.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.317 -38.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.651 -39.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.317 -37.248   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.024 -38.788   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.357 -39.558   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.357 -41.098   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      27.691 -38.788   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.025 -39.558   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.358 -38.788   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.692 -39.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.026 -38.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.026 -37.248   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.360 -36.478   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.520 -34.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.027 -34.626   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.797 -35.960   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.328 -36.121   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      35.766 -37.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.087 -38.610   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.942 -39.641   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.262 -41.147   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      34.118 -42.178   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      36.727 -41.623   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.047 -43.129   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.512 -43.605   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.832 -45.112   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.297 -45.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0268278
HETATM    1  C1  UNL     1      17.554   1.196  -1.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.466   2.108  -0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.692   3.322  -0.610  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.320   3.253  -1.106  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.251   2.641  -0.281  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.345   1.192   0.047  1.00  0.00           C  
HETATM    7  O1  UNL     1      14.356   0.502  -1.184  1.00  0.00           O  
HETATM    8  C7  UNL     1      13.047   0.854   0.774  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.144   0.038   0.313  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.877  -0.293   1.026  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.673   0.649   2.187  1.00  0.00           C  
HETATM   12  O2  UNL     1      10.878   0.483   3.396  1.00  0.00           O  
HETATM   13  C11 UNL     1      10.160   1.856   1.549  1.00  0.00           C  
HETATM   14  C12 UNL     1       9.611   1.558   0.385  1.00  0.00           C  
HETATM   15  C13 UNL     1       9.718   0.106   0.154  1.00  0.00           C  
HETATM   16  C14 UNL     1       8.442  -0.515   0.745  1.00  0.00           C  
HETATM   17  C15 UNL     1       8.478  -1.959   0.810  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.595  -2.659   0.181  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.514  -2.293  -0.622  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.978  -1.029  -1.029  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.780  -1.342  -1.976  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.755  -2.138  -1.288  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.830  -3.414  -1.271  1.00  0.00           O  
HETATM   24  O4  UNL     1       2.680  -1.517  -0.637  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.753  -2.340   0.023  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.358  -2.252  -0.517  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.143  -0.926  -0.380  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.461  -0.653  -0.780  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.098  -1.626  -1.236  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.096   0.669  -0.686  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.601   0.590  -0.905  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.195  -0.240   0.188  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.714  -0.420   0.019  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.399   0.904   0.021  1.00  0.00           C  
HETATM   35  C29 UNL     1      -7.871   0.866  -0.053  1.00  0.00           C  
HETATM   36  C30 UNL     1      -8.584   0.301  -1.198  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.448  -1.117  -1.571  1.00  0.00           C  
HETATM   38  C32 UNL     1      -8.773  -2.145  -0.567  1.00  0.00           C  
HETATM   39  C33 UNL     1     -10.161  -2.205  -0.016  1.00  0.00           C  
HETATM   40  C34 UNL     1     -11.213  -2.451  -1.056  1.00  0.00           C  
HETATM   41  C35 UNL     1     -12.606  -2.571  -0.635  1.00  0.00           C  
HETATM   42  C36 UNL     1     -13.522  -1.552  -0.199  1.00  0.00           C  
HETATM   43  C37 UNL     1     -13.295  -0.562   0.849  1.00  0.00           C  
HETATM   44  C38 UNL     1     -12.397   0.609   0.568  1.00  0.00           C  
HETATM   45  C39 UNL     1     -12.947   1.451  -0.551  1.00  0.00           C  
HETATM   46  C40 UNL     1     -14.237   2.105  -0.380  1.00  0.00           C  
HETATM   47  C41 UNL     1     -14.389   3.211   0.600  1.00  0.00           C  
HETATM   48  C42 UNL     1     -15.864   3.725   0.557  1.00  0.00           C  
HETATM   49  C43 UNL     1     -14.134   2.880   2.018  1.00  0.00           C  
HETATM   50  C44 UNL     1       1.786  -2.012   1.520  1.00  0.00           C  
HETATM   51  O7  UNL     1       3.085  -2.241   1.981  1.00  0.00           O  
HETATM   52  P1  UNL     1       3.277  -1.909   3.613  1.00  0.00           P  
HETATM   53  O8  UNL     1       3.815  -0.495   3.818  1.00  0.00           O  
HETATM   54  O9  UNL     1       4.411  -3.031   4.223  1.00  0.00           O  
HETATM   55  O10 UNL     1       1.848  -2.059   4.487  1.00  0.00           O  
HETATM   56  H1  UNL     1      17.279   0.169  -1.151  1.00  0.00           H  
HETATM   57  H2  UNL     1      18.577   1.235  -1.891  1.00  0.00           H  
HETATM   58  H3  UNL     1      16.799   1.555  -2.232  1.00  0.00           H  
HETATM   59  H4  UNL     1      17.226   1.540   0.595  1.00  0.00           H  
HETATM   60  H5  UNL     1      18.570   2.439  -0.049  1.00  0.00           H  
HETATM   61  H6  UNL     1      17.342   4.022  -1.244  1.00  0.00           H  
HETATM   62  H7  UNL     1      16.658   3.926   0.371  1.00  0.00           H  
HETATM   63  H8  UNL     1      14.986   4.347  -1.254  1.00  0.00           H  
HETATM   64  H9  UNL     1      15.265   2.887  -2.185  1.00  0.00           H  
HETATM   65  H10 UNL     1      14.220   3.270   0.680  1.00  0.00           H  
HETATM   66  H11 UNL     1      13.216   2.884  -0.707  1.00  0.00           H  
HETATM   67  H12 UNL     1      15.185   0.849   0.625  1.00  0.00           H  
HETATM   68  H13 UNL     1      13.702   0.900  -1.813  1.00  0.00           H  
HETATM   69  H14 UNL     1      12.902   1.340   1.727  1.00  0.00           H  
HETATM   70  H15 UNL     1      12.309  -0.439  -0.647  1.00  0.00           H  
HETATM   71  H16 UNL     1      10.855  -1.333   1.364  1.00  0.00           H  
HETATM   72  H17 UNL     1      10.204   2.867   1.940  1.00  0.00           H  
HETATM   73  H18 UNL     1       9.142   2.263  -0.323  1.00  0.00           H  
HETATM   74  H19 UNL     1       9.847  -0.178  -0.900  1.00  0.00           H  
HETATM   75  H20 UNL     1       7.549   0.012   0.495  1.00  0.00           H  
HETATM   76  H21 UNL     1       8.588  -0.194   1.845  1.00  0.00           H  
HETATM   77  H22 UNL     1       9.265  -2.499   1.414  1.00  0.00           H  
HETATM   78  H23 UNL     1       7.716  -3.780   0.295  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.558  -2.934  -1.578  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.601  -2.830  -0.125  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.393  -0.533  -0.190  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.567  -0.343  -1.632  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.194  -1.952  -2.829  1.00  0.00           H  
HETATM   84  H29 UNL     1       4.378  -0.377  -2.358  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.101  -3.413  -0.069  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.317  -2.958  -0.007  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.373  -2.560  -1.589  1.00  0.00           H  
HETATM   88  H33 UNL     1      -1.672   1.322  -1.508  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.903   1.206   0.250  1.00  0.00           H  
HETATM   90  H35 UNL     1      -3.768   0.202  -1.907  1.00  0.00           H  
HETATM   91  H36 UNL     1      -3.975   1.644  -0.788  1.00  0.00           H  
HETATM   92  H37 UNL     1      -3.780  -1.254   0.159  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.989   0.233   1.182  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.818  -0.997  -0.899  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.032  -1.042   0.902  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.965   1.581  -0.785  1.00  0.00           H  
HETATM   97  H42 UNL     1      -6.059   1.440   0.963  1.00  0.00           H  
HETATM   98  H43 UNL     1      -8.202   1.972   0.001  1.00  0.00           H  
HETATM   99  H44 UNL     1      -8.291   0.494   0.941  1.00  0.00           H  
HETATM  100  H45 UNL     1      -8.182   0.885  -2.120  1.00  0.00           H  
HETATM  101  H46 UNL     1      -9.672   0.622  -1.239  1.00  0.00           H  
HETATM  102  H47 UNL     1      -9.279  -1.260  -2.395  1.00  0.00           H  
HETATM  103  H48 UNL     1      -7.547  -1.407  -2.147  1.00  0.00           H  
HETATM  104  H49 UNL     1      -8.604  -3.152  -1.073  1.00  0.00           H  
HETATM  105  H50 UNL     1      -8.010  -2.157   0.261  1.00  0.00           H  
HETATM  106  H51 UNL     1     -10.165  -3.205   0.590  1.00  0.00           H  
HETATM  107  H52 UNL     1     -10.415  -1.488   0.747  1.00  0.00           H  
HETATM  108  H53 UNL     1     -11.160  -1.566  -1.782  1.00  0.00           H  
HETATM  109  H54 UNL     1     -10.890  -3.301  -1.736  1.00  0.00           H  
HETATM  110  H55 UNL     1     -13.146  -3.241  -1.463  1.00  0.00           H  
HETATM  111  H56 UNL     1     -12.648  -3.388   0.235  1.00  0.00           H  
HETATM  112  H57 UNL     1     -14.574  -2.032   0.015  1.00  0.00           H  
HETATM  113  H58 UNL     1     -13.810  -0.943  -1.170  1.00  0.00           H  
HETATM  114  H59 UNL     1     -14.268  -0.156   1.264  1.00  0.00           H  
HETATM  115  H60 UNL     1     -12.809  -1.066   1.762  1.00  0.00           H  
HETATM  116  H61 UNL     1     -11.382   0.293   0.305  1.00  0.00           H  
HETATM  117  H62 UNL     1     -12.331   1.182   1.532  1.00  0.00           H  
HETATM  118  H63 UNL     1     -12.974   0.845  -1.494  1.00  0.00           H  
HETATM  119  H64 UNL     1     -12.165   2.271  -0.724  1.00  0.00           H  
HETATM  120  H65 UNL     1     -14.513   2.546  -1.406  1.00  0.00           H  
HETATM  121  H66 UNL     1     -15.074   1.338  -0.242  1.00  0.00           H  
HETATM  122  H67 UNL     1     -13.737   4.068   0.257  1.00  0.00           H  
HETATM  123  H68 UNL     1     -16.488   2.821   0.623  1.00  0.00           H  
HETATM  124  H69 UNL     1     -16.021   4.307  -0.354  1.00  0.00           H  
HETATM  125  H70 UNL     1     -16.079   4.328   1.452  1.00  0.00           H  
HETATM  126  H71 UNL     1     -14.457   1.860   2.256  1.00  0.00           H  
HETATM  127  H72 UNL     1     -13.101   3.141   2.366  1.00  0.00           H  
HETATM  128  H73 UNL     1     -14.780   3.586   2.672  1.00  0.00           H  
HETATM  129  H74 UNL     1       1.118  -2.724   2.047  1.00  0.00           H  
HETATM  130  H75 UNL     1       1.448  -0.978   1.713  1.00  0.00           H  
HETATM  131  H76 UNL     1       4.536  -3.786   3.598  1.00  0.00           H  
HETATM  132  H77 UNL     1       2.061  -2.326   5.434  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    8   67
CONECT    7   68
CONECT    8    9    9   69
CONECT    9   10   70
CONECT   10   11   15   71
CONECT   11   12   12   13
CONECT   13   14   14   72
CONECT   14   15   73
CONECT   15   16   74
CONECT   16   17   75   76
CONECT   17   18   18   77
CONECT   18   19   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   50   85
CONECT   26   27   86   87
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48   49  122
CONECT   48  123  124  125
CONECT   49  126  127  128
CONECT   50   51  129  130
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54  131
CONECT   55  132
END

HMDB0268278
     RDKit          3D
PA(i-21:0/PGJ2)
132132  0  0  0  0  0  0  0  0999 V2000
   17.5541    1.1959   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4662    2.1076   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916    3.3222   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3198    3.2527   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2507    2.6415   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    1.1921    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3562    0.5023   -1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0472    0.8542    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    0.0377    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773   -0.2931    1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6734    0.6487    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    0.4832    3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597    1.8559    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    1.5582    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    0.1058    0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4417   -0.5149    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -1.9594    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5955   -2.6593    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -2.2930   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -1.0287   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -1.3419   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -2.1381   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -3.4136   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -1.5171   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.3404    0.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3578   -2.2516   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.9258   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.6525   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.6263   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.6693   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    0.5895   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.2404    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.4198    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    0.9040    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.8664   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.3015   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482   -1.1166   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732   -2.1447   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610   -2.2051   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2134   -2.4512   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6061   -2.5713   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5219   -1.5523   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2953   -0.5618    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3965    0.6087    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9474    1.4506   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2374    2.1048   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3893    3.2107    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8640    3.7251    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1336    2.8797    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -2.0119    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -2.2414    1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -1.9092    3.6129 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8147   -0.4948    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -3.0311    4.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.0591    4.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2787    0.1692   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5774    1.2346   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7989    1.5549   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262    1.5403    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5697    2.4387   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.0224   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6582    3.9265    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9858    4.3470   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2646    2.8868   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203    3.2699    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165    2.8837   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845    0.8491    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7020    0.8997   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.3401    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3089   -0.4387   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -1.3328    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    2.8665    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420    2.2625   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474   -0.1780   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.0120    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877   -0.1943    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.4992    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -3.7803    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -2.9343   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.8299   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.5331   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.3429   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -1.9516   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -0.3774   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -3.4129   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -2.9577   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.5602   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.3221   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.2062    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.2024   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.6442   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.2536    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2333    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -0.9973   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.0424    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.5807   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.4402    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2015    1.9724    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906    0.4944    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.8845   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.6221   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785   -1.2597   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -1.4073   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6043   -3.1521   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -2.1567    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1647   -3.2045    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -1.4883    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1603   -1.5664   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8897   -3.3009   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1461   -3.2412   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6485   -3.3883    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5744   -2.0324    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8105   -0.9433   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2680   -0.1565    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8092   -1.0659    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3820    0.2929    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308    1.1825    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9743    0.8451   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1647    2.2709   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5130    2.5458   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0736    1.3378   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371    4.0682    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4877    2.8213    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0208    4.3071   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0794    4.3281    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4573    1.8603    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1009    3.1411    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7805    3.5856    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -2.7244    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.9785    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.7861    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -2.3259    5.4343 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 25 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 15 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  1
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 13 72  1  0
 14 73  1  0
 15 74  1  6
 16 75  1  0
 16 76  1  0
 17 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 25 85  1  1
 26 86  1  0
 26 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 54131  1  0
 55132  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₇₇O₁₀P

Average Molecular Weight

797.064

Monoisotopic Molecular Weight

796.525435677

IUPAC Name

[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(19-methylicosanoyl)oxy]propoxy]phosphonic acid

Traditional Name

(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(19-methylicosanoyl)oxy]propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)C=CC1=O

InChI Identifier

InChI=1S/C44H77O10P/c1-4-5-21-28-39(45)32-33-41-38(31-34-42(41)46)27-23-19-20-25-30-44(48)54-40(36-53-55(49,50)51)35-52-43(47)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-37(2)3/h19,23,31-34,37-41,45H,4-18,20-22,24-30,35-36H2,1-3H3,(H2,49,50,51)/b23-19-,33-32+/t38-,39-,40+,41+/m0/s1

InChI Key

HYAUCFUZMNDIPQ-MNZFRLMKSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

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	7.95	ALOGPS
logP	12.06	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	223.53 m³·mol⁻¹	ChemAxon
Polarizability	95.01 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]+	286.986	32859911
AllCCS	[M+H-H2O]+	287.0	32859911
AllCCS	[M+Na]+	286.918	32859911
AllCCS	[M+NH4]+	286.938	32859911
AllCCS	[M-H]-	276.929	32859911
AllCCS	[M+Na-2H]-	283.574	32859911
AllCCS	[M+HCOO]-	290.887	32859911
DeepCCS	[M+H]+	273.096	30932474
DeepCCS	[M-H]-	270.7	30932474
DeepCCS	[M-2H]-	303.582	30932474
DeepCCS	[M+Na]+	278.943	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(i-21:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)C=CC1=O	5504.8	Standard polar	33892256
PA(i-21:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)C=CC1=O	4848.3	Standard non polar	33892256
PA(i-21:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)C=CC1=O	5710.4	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 - PA(i-21:0/PGJ2) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(i-21:0/PGJ2) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(i-21:0/PGJ2) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 10V, Negative-QTOF	splash10-0002-0000000900-9869f21529424c0a4adf	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 20V, Negative-QTOF	splash10-02ea-0006900400-d81ed23cb3e66ec6e872	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 40V, Negative-QTOF	splash10-0059-0009300000-d2042afd23431775feb3	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 10V, Positive-QTOF	splash10-004j-0000000900-b63f7a8a8136067fb88e	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 20V, Positive-QTOF	splash10-0002-0000005900-025ed932f795b2dee1f2	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 40V, Positive-QTOF	splash10-01vk-0000906200-1a3838a70b8072495789	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 10V, Positive-QTOF	splash10-014i-0000000090-81913e9e4c5c7e19cd03	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 20V, Positive-QTOF	splash10-01i0-0000000990-06fcee6c810516385713	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(i-21:0/PGJ2) 40V, Positive-QTOF	splash10-0i73-0000960350-693f5a4052ec8a47168b	2021-09-28	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

Enzyme Details

2. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

3. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

4. Lipid phosphate phosphohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:: PPAP2C
Uniprot ID:: O43688
Molecular weight:: 32573.435

Enzyme Details

5. Diacylglycerol kinase alpha

General function:: Involved in diacylglycerol kinase activity
Specific function:: Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:: DGKA
Uniprot ID:: P23743
Molecular weight:: 82629.5

Enzyme Details

6. Diacylglycerol kinase delta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:: DGKD
Uniprot ID:: Q16760
Molecular weight:: 134524.2

Enzyme Details

7. Lipid phosphate phosphohydrolase 1

General function:: Involved in catalytic activity
Specific function:: Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:: PPAP2A
Uniprot ID:: O14494
Molecular weight:: 32155.715

Enzyme Details

8. Diacylglycerol kinase beta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:: DGKB
Uniprot ID:: Q9Y6T7
Molecular weight:: 90594.7

Enzyme Details

9. Diacylglycerol kinase iota

General function:: Involved in diacylglycerol kinase activity
Specific function:: ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:: DGKI
Uniprot ID:: O75912
Molecular weight:: 116996.2

Enzyme Details

10. Lipid phosphate phosphohydrolase 3

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:: PPAP2B
Uniprot ID:: O14495
Molecular weight:: 35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Showing metabocard for PA(i-21:0/PGJ2) (HMDB0268278)

MOL for HMDB0268278 (PA(i-21:0/PGJ2))

3D MOL for HMDB0268278 (PA(i-21:0/PGJ2))

3D SDF for HMDB0268278 (PA(i-21:0/PGJ2))

3D-SDF for HMDB0268278 (PA(i-21:0/PGJ2))

PDB for HMDB0268278 (PA(i-21:0/PGJ2))

3D PDB for HMDB0268278 (PA(i-21:0/PGJ2))

SMILES for HMDB0268278 (PA(i-21:0/PGJ2))

INCHI for HMDB0268278 (PA(i-21:0/PGJ2))

Structure for HMDB0268278 (PA(i-21:0/PGJ2))

3D Structure for HMDB0268278 (PA(i-21:0/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes