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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 15:16:02 UTC

Update Date

2022-11-30 19:57:20 UTC

HMDB ID

HMDB0268795

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(18:0/PGJ2)

Description

PG(18:0/PGJ2) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols 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, phosphatidylglycerols 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. PG(18:0/PGJ2), in particular, consists of one chain of one octadecanoyl 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 PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs 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 PG backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309122117162D          

 57 57  0  0  1  0            999 V2000
   12.2737  -25.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2737  -24.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -23.9189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8448  -24.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -23.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448  -22.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448  -21.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198  -21.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698  -21.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448  -21.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -20.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -19.7939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8448  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303  -19.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158  -18.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2737  -19.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9882  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9882  -20.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4171  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8461  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606  -18.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2750  -18.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3613  -17.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -17.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5807  -17.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012  -17.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287  -18.4795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2002  -19.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5871  -19.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7587  -20.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1456  -21.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5433  -20.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7148  -21.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4994  -21.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6710  -22.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4556  -23.0242    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  6  0  0  0
  3  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
  7  9  2  0  0  0  0
  7 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 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
 56 57  1  0  0  0  0
M  END

HMDB0268795
     RDKit          3D
PG(18:0/PGJ2)
134134  0  0  0  0  0  0  0  0999 V2000
   13.6763    3.4203    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    3.7306    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455    2.4683    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5266    1.3702    2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -0.0017    2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   -0.3959    3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.1554    3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -0.1725    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -1.6398    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.9858    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -1.4655    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -1.7791   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -3.2517   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -3.7041   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -3.3047   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -3.8962   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -3.6213   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -2.1531   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.5308   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.4213   -2.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.0868   -2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.4329   -2.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2117    1.8734   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    1.8700   -4.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    3.3645   -4.8057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3096    4.1891   -3.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    4.1128   -5.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    3.2384   -6.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.0422   -6.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.8803   -7.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5865    1.8583   -8.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    0.5522   -7.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.2658   -8.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.3359   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.3847   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -0.9436   -0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.3767    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -0.9833    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -0.2504    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.1074    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -0.3799    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597   -1.3321    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -0.8224    0.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9964   -1.9088    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197   -1.7194    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586   -0.5125    3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -0.2475    4.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2534    0.2885    1.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5458    1.0445    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5925    0.7861    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8306    1.5963    1.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4697    1.7930    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7459    0.8310    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0267    1.5658    2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9522    0.8257    3.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3315    0.6590    4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3140   -0.0813    5.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3771    2.6833    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    3.0509    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9409    4.3632    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568    4.5623    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901    3.9062    3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8604    2.7968    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584    2.3644    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3977    1.3437    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457    1.7216    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088   -0.4401    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -0.6485    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -0.3028    4.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8287   -1.5340    3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257   -0.3715    4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    1.2264    3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    0.2766    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    0.3391    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -2.1179    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876   -2.1369    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0804   -1.5595   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -3.0888    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007   -0.3601    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.9223    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -1.2518   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.2905   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -3.7402   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154   -3.5848   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -4.8086   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -3.2063   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.1953   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -3.7507   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -5.0118   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -3.5747   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -4.0448   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -4.0729   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0942   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.5939   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.1393   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    2.2288   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    2.5325   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    5.0955   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    2.0683   -5.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57134  1  0
M  END


  Mrv1652309122117162D          

 57 57  0  0  1  0            999 V2000
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   12.2737  -24.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -23.9189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8448  -24.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593  -23.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448  -22.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448  -21.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198  -21.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8448  -21.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5580  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4146  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2737  -19.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5606  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606  -18.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2750  -18.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3613  -17.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -17.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5807  -17.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012  -17.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2002  -19.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1456  -21.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5433  -20.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4994  -21.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6710  -22.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4556  -23.0242    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  6  0  0  0
  3  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
  7  9  2  0  0  0  0
  7 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 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
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0268795

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(49)53-35-40(36-55-57(51,52)54-34-39(47)33-45)56-44(50)28-24-20-19-22-25-37-29-32-42(48)41(37)31-30-38(46)26-21-6-4-2/h19,22,29-32,37-41,45-47H,3-18,20-21,23-28,33-36H2,1-2H3,(H,51,52)/b22-19-,31-30+/t37-,38-,39-,40+,41+/m0/s1

> <INCHI_KEY>
IQJKHJQYMGGBKY-VJYVCUOTSA-N

> <FORMULA>
C44H77O12P

> <MOLECULAR_WEIGHT>
829.062

> <EXACT_MASS>
828.515264917

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.12837751686459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(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-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
9.945557035333337

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641054753742353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909149268131933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973981995057693

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
226.5172000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((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-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0268795
     RDKit          3D
PG(18:0/PGJ2)
134134  0  0  0  0  0  0  0  0999 V2000
   13.6763    3.4203    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    3.7306    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455    2.4683    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5266    1.3702    2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -0.0017    2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   -0.3959    3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.1554    3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -0.1725    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -1.6398    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.9858    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -1.4655    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -1.7791   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -3.2517   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -3.7041   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -3.3047   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -3.8962   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -3.6213   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -2.1531   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.5308   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.4213   -2.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.0868   -2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.4329   -2.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
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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                                  
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HETATM   52  O   UNK     0      32.005 -39.569   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      34.614 -39.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.934 -40.520   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.399 -40.996   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.719 -42.503   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.184 -42.978   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   12   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0268795
HETATM    1  C1  UNL     1      13.676   3.420   1.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.567   3.731   2.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.645   2.468   2.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.527   1.370   2.704  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.036  -0.002   2.817  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.941  -0.396   3.701  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.593   0.155   3.442  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.059  -0.173   2.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.973  -1.640   1.823  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.448  -1.986   0.462  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.061  -1.466   0.283  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.469  -1.779  -1.063  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.430  -3.252  -1.272  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.829  -3.704  -2.566  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.387  -3.305  -2.759  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.575  -3.896  -1.658  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.114  -3.621  -1.739  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.859  -2.153  -1.706  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.928  -1.531  -0.616  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.544  -1.421  -2.812  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.261  -0.087  -2.964  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.030   0.433  -2.282  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.212   1.873  -2.714  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.157   1.870  -4.105  1.00  0.00           O  
HETATM   25  P1  UNL     1      -0.405   3.365  -4.806  1.00  0.00           P  
HETATM   26  O4  UNL     1      -1.310   4.189  -3.935  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.112   4.113  -5.024  1.00  0.00           O  
HETATM   28  O6  UNL     1      -1.128   3.238  -6.344  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.856   2.042  -6.405  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.519   1.880  -7.765  1.00  0.00           C  
HETATM   31  O7  UNL     1      -1.587   1.858  -8.785  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.265   0.552  -7.701  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.938   0.266  -8.881  1.00  0.00           O  
HETATM   34  O9  UNL     1      -0.009   0.336  -0.902  1.00  0.00           O  
HETATM   35  C25 UNL     1      -1.001  -0.385  -0.212  1.00  0.00           C  
HETATM   36  O10 UNL     1      -1.844  -0.944  -0.929  1.00  0.00           O  
HETATM   37  C26 UNL     1      -0.899  -0.377   1.245  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.078  -0.983   1.901  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.371  -0.250   1.812  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.898   0.107   0.508  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.010  -0.380   0.017  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.860  -1.332   0.695  1.00  0.00           C  
HETATM   43  C32 UNL     1      -7.277  -0.822   0.924  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.996  -1.909   1.618  1.00  0.00           C  
HETATM   45  C34 UNL     1      -7.920  -1.719   2.922  1.00  0.00           C  
HETATM   46  C35 UNL     1      -7.159  -0.512   3.206  1.00  0.00           C  
HETATM   47  O11 UNL     1      -6.576  -0.247   4.273  1.00  0.00           O  
HETATM   48  C36 UNL     1      -7.253   0.288   1.943  1.00  0.00           C  
HETATM   49  C37 UNL     1      -8.546   1.044   1.993  1.00  0.00           C  
HETATM   50  C38 UNL     1      -9.592   0.786   1.256  1.00  0.00           C  
HETATM   51  C39 UNL     1     -10.831   1.596   1.380  1.00  0.00           C  
HETATM   52  O12 UNL     1     -11.470   1.793   0.162  1.00  0.00           O  
HETATM   53  C40 UNL     1     -11.746   0.831   2.323  1.00  0.00           C  
HETATM   54  C41 UNL     1     -13.027   1.566   2.505  1.00  0.00           C  
HETATM   55  C42 UNL     1     -13.952   0.826   3.423  1.00  0.00           C  
HETATM   56  C43 UNL     1     -13.332   0.659   4.788  1.00  0.00           C  
HETATM   57  C44 UNL     1     -14.314  -0.081   5.688  1.00  0.00           C  
HETATM   58  H1  UNL     1      13.377   2.683   0.430  1.00  0.00           H  
HETATM   59  H2  UNL     1      14.547   3.051   1.816  1.00  0.00           H  
HETATM   60  H3  UNL     1      13.941   4.363   0.656  1.00  0.00           H  
HETATM   61  H4  UNL     1      11.957   4.562   1.791  1.00  0.00           H  
HETATM   62  H5  UNL     1      12.990   3.906   3.188  1.00  0.00           H  
HETATM   63  H6  UNL     1      10.860   2.797   2.960  1.00  0.00           H  
HETATM   64  H7  UNL     1      11.258   2.364   1.220  1.00  0.00           H  
HETATM   65  H8  UNL     1      13.398   1.344   1.957  1.00  0.00           H  
HETATM   66  H9  UNL     1      13.046   1.722   3.651  1.00  0.00           H  
HETATM   67  H10 UNL     1      11.809  -0.440   1.782  1.00  0.00           H  
HETATM   68  H11 UNL     1      12.951  -0.649   3.107  1.00  0.00           H  
HETATM   69  H12 UNL     1      11.212  -0.303   4.804  1.00  0.00           H  
HETATM   70  H13 UNL     1      10.829  -1.534   3.610  1.00  0.00           H  
HETATM   71  H14 UNL     1       8.826  -0.371   4.122  1.00  0.00           H  
HETATM   72  H15 UNL     1       9.511   1.226   3.593  1.00  0.00           H  
HETATM   73  H16 UNL     1       9.807   0.277   1.345  1.00  0.00           H  
HETATM   74  H17 UNL     1       8.096   0.339   1.968  1.00  0.00           H  
HETATM   75  H18 UNL     1       8.364  -2.118   2.634  1.00  0.00           H  
HETATM   76  H19 UNL     1       9.988  -2.137   1.890  1.00  0.00           H  
HETATM   77  H20 UNL     1       9.080  -1.559  -0.354  1.00  0.00           H  
HETATM   78  H21 UNL     1       8.490  -3.089   0.290  1.00  0.00           H  
HETATM   79  H22 UNL     1       7.001  -0.360   0.494  1.00  0.00           H  
HETATM   80  H23 UNL     1       6.362  -1.922   1.038  1.00  0.00           H  
HETATM   81  H24 UNL     1       7.095  -1.252  -1.820  1.00  0.00           H  
HETATM   82  H25 UNL     1       5.475  -1.290  -1.122  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.926  -3.740  -0.426  1.00  0.00           H  
HETATM   84  H27 UNL     1       7.515  -3.585  -1.326  1.00  0.00           H  
HETATM   85  H28 UNL     1       5.973  -4.809  -2.620  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.426  -3.206  -3.386  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.357  -2.195  -2.784  1.00  0.00           H  
HETATM   88  H31 UNL     1       4.061  -3.751  -3.723  1.00  0.00           H  
HETATM   89  H32 UNL     1       3.726  -5.012  -1.705  1.00  0.00           H  
HETATM   90  H33 UNL     1       3.917  -3.575  -0.651  1.00  0.00           H  
HETATM   91  H34 UNL     1       1.648  -4.045  -2.656  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.540  -4.073  -0.893  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.091   0.094  -4.068  1.00  0.00           H  
HETATM   94  H37 UNL     1       2.129   0.594  -2.726  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.882  -0.139  -2.668  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.208   2.229  -2.390  1.00  0.00           H  
HETATM   97  H40 UNL     1       0.620   2.532  -2.369  1.00  0.00           H  
HETATM   98  H41 UNL     1       1.010   5.096  -4.858  1.00  0.00           H  
HETATM   99  H42 UNL     1      -2.655   2.068  -5.638  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.216   1.176  -6.159  1.00  0.00           H  
HETATM  101  H44 UNL     1      -3.265   2.669  -7.927  1.00  0.00           H  
HETATM  102  H45 UNL     1      -1.056   1.046  -8.821  1.00  0.00           H  
HETATM  103  H46 UNL     1      -2.600  -0.267  -7.374  1.00  0.00           H  
HETATM  104  H47 UNL     1      -4.063   0.646  -6.912  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.767  -0.650  -9.221  1.00  0.00           H  
HETATM  106  H49 UNL     1       0.054  -0.882   1.601  1.00  0.00           H  
HETATM  107  H50 UNL     1      -0.736   0.687   1.622  1.00  0.00           H  
HETATM  108  H51 UNL     1      -2.183  -2.027   1.450  1.00  0.00           H  
HETATM  109  H52 UNL     1      -1.794  -1.113   2.991  1.00  0.00           H  
HETATM  110  H53 UNL     1      -3.224   0.732   2.399  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.139  -0.762   2.478  1.00  0.00           H  
HETATM  112  H55 UNL     1      -3.328   0.885  -0.073  1.00  0.00           H  
HETATM  113  H56 UNL     1      -5.307  -0.032  -0.985  1.00  0.00           H  
HETATM  114  H57 UNL     1      -5.993  -2.218  -0.017  1.00  0.00           H  
HETATM  115  H58 UNL     1      -5.518  -1.789   1.618  1.00  0.00           H  
HETATM  116  H59 UNL     1      -7.740  -0.523  -0.043  1.00  0.00           H  
HETATM  117  H60 UNL     1      -8.497  -2.723   1.074  1.00  0.00           H  
HETATM  118  H61 UNL     1      -8.359  -2.368   3.669  1.00  0.00           H  
HETATM  119  H62 UNL     1      -6.381   0.960   1.827  1.00  0.00           H  
HETATM  120  H63 UNL     1      -8.590   1.866   2.709  1.00  0.00           H  
HETATM  121  H64 UNL     1      -9.560  -0.028   0.551  1.00  0.00           H  
HETATM  122  H65 UNL     1     -10.568   2.548   1.880  1.00  0.00           H  
HETATM  123  H66 UNL     1     -11.781   2.713   0.077  1.00  0.00           H  
HETATM  124  H67 UNL     1     -11.876  -0.174   1.925  1.00  0.00           H  
HETATM  125  H68 UNL     1     -11.203   0.727   3.310  1.00  0.00           H  
HETATM  126  H69 UNL     1     -13.489   1.680   1.498  1.00  0.00           H  
HETATM  127  H70 UNL     1     -12.791   2.572   2.921  1.00  0.00           H  
HETATM  128  H71 UNL     1     -14.889   1.444   3.486  1.00  0.00           H  
HETATM  129  H72 UNL     1     -14.210  -0.161   2.977  1.00  0.00           H  
HETATM  130  H73 UNL     1     -12.372   0.143   4.787  1.00  0.00           H  
HETATM  131  H74 UNL     1     -13.177   1.673   5.222  1.00  0.00           H  
HETATM  132  H75 UNL     1     -14.561  -1.056   5.201  1.00  0.00           H  
HETATM  133  H76 UNL     1     -15.183   0.545   5.903  1.00  0.00           H  
HETATM  134  H77 UNL     1     -13.825  -0.337   6.643  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   93   94
CONECT   22   23   34   95
CONECT   23   24   96   97
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   98
CONECT   28   29
CONECT   29   30   99  100
CONECT   30   31   32  101
CONECT   31  102
CONECT   32   33  103  104
CONECT   33  105
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41   41  112
CONECT   41   42  113
CONECT   42   43  114  115
CONECT   43   44   48  116
CONECT   44   45   45  117
CONECT   45   46  118
CONECT   46   47   47   48
CONECT   48   49  119
CONECT   49   50   50  120
CONECT   50   51  121
CONECT   51   52   53  122
CONECT   52  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57  132  133  134
END

HMDB0268795
     RDKit          3D
PG(18:0/PGJ2)
134134  0  0  0  0  0  0  0  0999 V2000
   13.6763    3.4203    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    3.7306    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455    2.4683    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5266    1.3702    2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -0.0017    2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   -0.3959    3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.1554    3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -0.1725    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -1.6398    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   -1.9858    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -1.4655    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -1.7791   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -3.2517   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -3.7041   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -3.3047   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -3.8962   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -3.6213   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -2.1531   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.5308   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.4213   -2.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.0868   -2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.4329   -2.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2117    1.8734   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    1.8700   -4.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    3.3645   -4.8057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3096    4.1891   -3.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1278    3.2384   -6.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-2,3-Dihydroxypropoxy][(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-(octadecanoyloxy)propoxy]phosphinate	Generator

Chemical Formula

C₄₄H₇₇O₁₂P

Average Molecular Weight

829.062

Monoisotopic Molecular Weight

828.515264917

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(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-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((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-(octadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C44H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(49)53-35-40(36-55-57(51,52)54-34-39(47)33-45)56-44(50)28-24-20-19-22-25-37-29-32-42(48)41(37)31-30-38(46)26-21-6-4-2/h19,22,29-32,37-41,45-47H,3-18,20-21,23-28,33-36H2,1-2H3,(H,51,52)/b22-19-,31-30+/t37-,38-,39-,40+,41+/m0/s1

InChI Key

IQJKHJQYMGGBKY-VJYVCUOTSA-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	6.79	ALOGPS
logP	9.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	226.52 m³·mol⁻¹	ChemAxon
Polarizability	96.13 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]+	292.146	32859911
AllCCS	[M+H-H2O]+	292.296	32859911
AllCCS	[M+Na]+	291.912	32859911
AllCCS	[M+NH4]+	291.97	32859911
AllCCS	[M-H]-	283.332	32859911
AllCCS	[M+Na-2H]-	289.512	32859911
AllCCS	[M+HCOO]-	296.32	32859911
DeepCCS	[M+H]+	263.397	30932474
DeepCCS	[M-H]-	261.572	30932474
DeepCCS	[M-2H]-	295.317	30932474
DeepCCS	[M+Na]+	269.093	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(18:0/PGJ2)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	5647.6	Standard polar	33892256
PG(18:0/PGJ2)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	5073.4	Standard non polar	33892256
PG(18:0/PGJ2)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	5997.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:0/PGJ2) 10V, Negative-QTOF	splash10-004i-0000000090-630d8e72247cd700922b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:0/PGJ2) 20V, Negative-QTOF	splash10-003r-0199440090-5e84f434c08d1c373592	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:0/PGJ2) 40V, Negative-QTOF	splash10-003r-0399440090-1ece5cb8a32b239c2425	2021-09-28	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for PG(18:0/PGJ2) (HMDB0268795)

MOL for HMDB0268795 (PG(18:0/PGJ2))

3D MOL for HMDB0268795 (PG(18:0/PGJ2))

3D SDF for HMDB0268795 (PG(18:0/PGJ2))

3D-SDF for HMDB0268795 (PG(18:0/PGJ2))

PDB for HMDB0268795 (PG(18:0/PGJ2))

3D PDB for HMDB0268795 (PG(18:0/PGJ2))

SMILES for HMDB0268795 (PG(18:0/PGJ2))

INCHI for HMDB0268795 (PG(18:0/PGJ2))

Structure for HMDB0268795 (PG(18:0/PGJ2))

3D Structure for HMDB0268795 (PG(18:0/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra