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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 19:49:38 UTC

Update Date

2022-11-30 19:58:31 UTC

HMDB ID

HMDB0271517

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(18:2(9Z,11E)+=O(13)/i-16:0)

Description

PG(18:2(9Z,11E)+=O(13)/i-16:0) 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(18:2(9Z,11E)+=O(13)/i-16:0), in particular, consists of one chain of one 13-oxo-octadecadienoyl at the C-1 position and one chain of 14-methylpentadecanoyl 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

PG(18:2(9Z,11E)+=O(13)/i-16:0)
  Mrv1652309122121492D          

 54 53  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6134    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3347    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7630    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7930   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5071   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5071    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 14  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0271517
     RDKit          3D
PG(18:2(9Z,11E)+=O(13)/i-16:0)
125124  0  0  0  0  0  0  0  0999 V2000
    9.1616   -8.6590   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3021   -7.6543   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -6.6150   -2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8244   -5.7974   -2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553   -4.9344   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330   -3.9242   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -3.9580   -1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707   -2.8037   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -2.5594    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.3801    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -1.0728    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.8396    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.9449    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5623    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.3319    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    1.6598    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    2.5326    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.9368    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9917   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    4.0616    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.7251   -1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.5409   -2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    4.0040   -2.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373    5.0933   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    6.1324   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    7.3771   -0.1829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6146    7.0258    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    7.8266    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    8.7269   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    9.7326    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   10.8801   -0.6410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8645   10.4263   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   12.0457    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   12.4187    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    2.9420   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    2.7021   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    3.4858   -3.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.6283   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    2.2353   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.8821   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    1.8578    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882    0.7993    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -0.2160    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348   -0.9769    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.9629    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -2.9894    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -3.8756    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -4.8485    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868   -5.7280    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -6.5549    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -7.4332    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130   -7.5033   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -8.7940   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -8.4210   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -9.6530   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -8.1885   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -7.1987   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9337   -6.0130   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009   -7.1626   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -6.4657   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -5.1501   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -4.3566   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -5.5185   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4982   -2.0639   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163   -3.2340    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -0.6923    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -0.1436    2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -2.1968    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   -2.7111    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.1115    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.5711    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.4965   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -0.1266    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.4930   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.1533    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    1.5866    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    2.2209    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.5282    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    2.7299   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    1.7875    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.0217   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    4.4422   -2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    3.0284   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    4.4883   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    4.7995    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    5.5595   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    7.0203    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    9.3542    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   10.0358    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   11.1655   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    9.6486   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   12.8875   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   11.7015    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   13.0165    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.0529   -3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    0.9077   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9249    1.5142   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    3.0473   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315    3.4333   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PG(18:2(9Z,11E)+=O(13)/i-16:0)
  Mrv1652309122121492D          

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 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0271517

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H73O11P/c1-4-5-21-27-36(42)28-23-18-14-10-8-12-15-19-24-29-39(44)48-33-38(34-50-52(46,47)49-32-37(43)31-41)51-40(45)30-25-20-16-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,41,43H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,46,47)/b18-14-,28-23+/t37-,38+/m0/s1

> <INCHI_KEY>
LREXGSKYTXVORX-WXDFCBGXSA-N

> <FORMULA>
C40H73O11P

> <MOLECULAR_WEIGHT>
760.987

> <EXACT_MASS>
760.489050169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49592000442442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(14-methylpentadecanoyl)oxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
10.125323388333335

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907739250797722

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
165.89000000000001

> <JCHEM_REFRACTIVITY>
207.30980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(14-methylpentadecanoyl)oxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0271517
     RDKit          3D
PG(18:2(9Z,11E)+=O(13)/i-16:0)
125124  0  0  0  0  0  0  0  0999 V2000
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   10.3021   -7.6543   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -6.6150   -2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8330   -3.9242   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5886   -9.6530   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5916   -2.3798    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(18:2(9Z,11E)+=O(13)/i-16:0)                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.293   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.626   0.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -24.626  -0.775   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -25.959   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.292   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -28.625   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -29.958   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -31.291   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.213   0.106   0.000  0.00  0.00           C+0
CONECT    1   18   13                                                       
CONECT    2   15    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    1   14                                                       
CONECT   14   13   16   17   15                                             
CONECT   15    2   14                                                       
CONECT   16   14                                                            
CONECT   17   14   38                                                       
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   17   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0271517
HETATM    1  C1  UNL     1       9.162  -8.659  -1.377  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.302  -7.654  -1.414  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.040  -6.615  -2.488  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.824  -5.797  -2.298  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.755  -4.934  -1.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.833  -3.924  -1.043  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.880  -3.958  -1.731  1.00  0.00           O  
HETATM    8  C7  UNL     1       9.671  -2.804  -0.145  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.641  -2.559   0.637  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.652  -1.380   1.471  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.671  -1.073   2.249  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.429  -1.840   2.405  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.219  -0.945   1.998  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.345  -0.562   0.565  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.277   0.332   0.017  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.196   1.660   0.681  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.169   2.533   0.044  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.781   1.937   0.121  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.909   2.992  -0.543  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.761   4.062   0.061  1.00  0.00           O  
HETATM   21  O3  UNL     1       0.350   2.725  -1.739  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.440   3.541  -2.499  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.771   4.004  -2.058  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.837   5.093  -1.041  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.972   6.132  -1.283  1.00  0.00           O  
HETATM   26  P1  UNL     1      -1.010   7.377  -0.183  1.00  0.00           P  
HETATM   27  O5  UNL     1      -1.615   7.026   1.138  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.620   7.827   0.108  1.00  0.00           O  
HETATM   29  O7  UNL     1      -1.765   8.727  -0.892  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.984   9.733   0.064  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.661  10.880  -0.641  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.864  10.426  -1.171  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.852  12.046   0.311  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.593  12.419   0.778  1.00  0.00           O  
HETATM   35  O10 UNL     1      -2.686   2.942  -1.820  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.773   2.702  -2.617  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.946   3.486  -3.611  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.788   1.628  -2.458  1.00  0.00           C  
HETATM   39  C27 UNL     1      -6.111   2.235  -1.960  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.929   2.882  -0.604  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.532   1.858   0.442  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.588   0.799   0.609  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.176  -0.216   1.620  1.00  0.00           C  
HETATM   44  C32 UNL     1      -4.935  -0.977   1.296  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.594  -1.963   2.373  1.00  0.00           C  
HETATM   46  C34 UNL     1      -5.630  -2.989   2.653  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.981  -3.876   1.494  1.00  0.00           C  
HETATM   48  C36 UNL     1      -7.070  -4.849   1.934  1.00  0.00           C  
HETATM   49  C37 UNL     1      -7.487  -5.728   0.780  1.00  0.00           C  
HETATM   50  C38 UNL     1      -6.343  -6.555   0.248  1.00  0.00           C  
HETATM   51  C39 UNL     1      -5.862  -7.433   1.405  1.00  0.00           C  
HETATM   52  C40 UNL     1      -6.913  -7.503  -0.805  1.00  0.00           C  
HETATM   53  H1  UNL     1       8.706  -8.794  -0.393  1.00  0.00           H  
HETATM   54  H2  UNL     1       8.445  -8.421  -2.192  1.00  0.00           H  
HETATM   55  H3  UNL     1       9.589  -9.653  -1.666  1.00  0.00           H  
HETATM   56  H4  UNL     1      11.212  -8.188  -1.731  1.00  0.00           H  
HETATM   57  H5  UNL     1      10.418  -7.199  -0.432  1.00  0.00           H  
HETATM   58  H6  UNL     1      10.934  -6.013  -2.614  1.00  0.00           H  
HETATM   59  H7  UNL     1       9.901  -7.163  -3.489  1.00  0.00           H  
HETATM   60  H8  UNL     1       7.919  -6.466  -2.268  1.00  0.00           H  
HETATM   61  H9  UNL     1       8.728  -5.150  -3.230  1.00  0.00           H  
HETATM   62  H10 UNL     1       7.799  -4.357  -1.133  1.00  0.00           H  
HETATM   63  H11 UNL     1       8.815  -5.518  -0.134  1.00  0.00           H  
HETATM   64  H12 UNL     1      10.498  -2.064  -0.112  1.00  0.00           H  
HETATM   65  H13 UNL     1       7.816  -3.234   0.647  1.00  0.00           H  
HETATM   66  H14 UNL     1       9.542  -0.692   1.450  1.00  0.00           H  
HETATM   67  H15 UNL     1       7.789  -0.144   2.853  1.00  0.00           H  
HETATM   68  H16 UNL     1       6.282  -2.197   3.457  1.00  0.00           H  
HETATM   69  H17 UNL     1       6.343  -2.711   1.763  1.00  0.00           H  
HETATM   70  H18 UNL     1       5.211  -0.112   2.700  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.324  -1.571   2.176  1.00  0.00           H  
HETATM   72  H20 UNL     1       5.342  -1.497  -0.072  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.362  -0.127   0.381  1.00  0.00           H  
HETATM   74  H22 UNL     1       4.484   0.493  -1.065  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.269  -0.153   0.065  1.00  0.00           H  
HETATM   76  H24 UNL     1       3.921   1.587   1.770  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.173   2.221   0.581  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.112   3.528   0.577  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.409   2.730  -1.041  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.457   1.788   1.172  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.740   1.022  -0.492  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.227   4.442  -2.774  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.509   3.028  -3.526  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.216   4.488  -3.026  1.00  0.00           H  
HETATM   85  H33 UNL     1      -1.803   4.799   0.003  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.881   5.560  -1.185  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.134   7.020   0.419  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.555   9.354   0.916  1.00  0.00           H  
HETATM   89  H37 UNL     1      -0.989  10.036   0.470  1.00  0.00           H  
HETATM   90  H38 UNL     1      -2.003  11.165  -1.499  1.00  0.00           H  
HETATM   91  H39 UNL     1      -4.242   9.649  -0.703  1.00  0.00           H  
HETATM   92  H40 UNL     1      -3.293  12.888  -0.266  1.00  0.00           H  
HETATM   93  H41 UNL     1      -3.532  11.701   1.117  1.00  0.00           H  
HETATM   94  H42 UNL     1      -1.673  13.017   1.567  1.00  0.00           H  
HETATM   95  H43 UNL     1      -4.959   1.053  -3.386  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.397   0.908  -1.717  1.00  0.00           H  
HETATM   97  H45 UNL     1      -6.925   1.514  -2.005  1.00  0.00           H  
HETATM   98  H46 UNL     1      -6.353   3.047  -2.672  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.831   3.433  -0.367  1.00  0.00           H  
HETATM  100  H48 UNL     1      -5.098   3.606  -0.691  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.434   2.430   1.407  1.00  0.00           H  
HETATM  102  H50 UNL     1      -4.540   1.443   0.219  1.00  0.00           H  
HETATM  103  H51 UNL     1      -7.505   1.313   1.023  1.00  0.00           H  
HETATM  104  H52 UNL     1      -6.895   0.334  -0.333  1.00  0.00           H  
HETATM  105  H53 UNL     1      -6.034   0.286   2.602  1.00  0.00           H  
HETATM  106  H54 UNL     1      -6.992  -0.968   1.758  1.00  0.00           H  
HETATM  107  H55 UNL     1      -5.030  -1.491   0.302  1.00  0.00           H  
HETATM  108  H56 UNL     1      -4.046  -0.296   1.188  1.00  0.00           H  
HETATM  109  H57 UNL     1      -4.457  -1.381   3.330  1.00  0.00           H  
HETATM  110  H58 UNL     1      -3.592  -2.380   2.167  1.00  0.00           H  
HETATM  111  H59 UNL     1      -6.533  -2.480   3.055  1.00  0.00           H  
HETATM  112  H60 UNL     1      -5.243  -3.635   3.470  1.00  0.00           H  
HETATM  113  H61 UNL     1      -6.306  -3.308   0.606  1.00  0.00           H  
HETATM  114  H62 UNL     1      -5.058  -4.445   1.192  1.00  0.00           H  
HETATM  115  H63 UNL     1      -6.595  -5.485   2.730  1.00  0.00           H  
HETATM  116  H64 UNL     1      -7.924  -4.326   2.394  1.00  0.00           H  
HETATM  117  H65 UNL     1      -8.351  -6.356   1.025  1.00  0.00           H  
HETATM  118  H66 UNL     1      -7.827  -5.065  -0.070  1.00  0.00           H  
HETATM  119  H67 UNL     1      -5.522  -5.949  -0.153  1.00  0.00           H  
HETATM  120  H68 UNL     1      -6.656  -7.506   2.168  1.00  0.00           H  
HETATM  121  H69 UNL     1      -4.945  -7.052   1.875  1.00  0.00           H  
HETATM  122  H70 UNL     1      -5.640  -8.443   1.012  1.00  0.00           H  
HETATM  123  H71 UNL     1      -7.824  -7.934  -0.328  1.00  0.00           H  
HETATM  124  H72 UNL     1      -7.279  -6.890  -1.675  1.00  0.00           H  
HETATM  125  H73 UNL     1      -6.194  -8.278  -1.112  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7    8
CONECT    8    9    9   64
CONECT    9   10   65
CONECT   10   11   11   66
CONECT   11   12   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   82   83
CONECT   23   24   35   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   87
CONECT   29   30
CONECT   30   31   88   89
CONECT   31   32   33   90
CONECT   32   91
CONECT   33   34   92   93
CONECT   34   94
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   95   96
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42  101  102
CONECT   42   43  103  104
CONECT   43   44  105  106
CONECT   44   45  107  108
CONECT   45   46  109  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49  115  116
CONECT   49   50  117  118
CONECT   50   51   52  119
CONECT   51  120  121  122
CONECT   52  123  124  125
END

HMDB0271517
     RDKit          3D
PG(18:2(9Z,11E)+=O(13)/i-16:0)
125124  0  0  0  0  0  0  0  0999 V2000
    9.1616   -8.6590   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3021   -7.6543   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -6.6150   -2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8244   -5.7974   -2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553   -4.9344   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330   -3.9242   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -3.9580   -1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707   -2.8037   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -2.5594    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.3801    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -1.0728    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.8396    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.9449    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5623    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.3319    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    1.6598    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    2.5326    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.9368    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9917   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    4.0616    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.7251   -1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.5409   -2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    4.0040   -2.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373    5.0933   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    6.1324   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    7.3771   -0.1829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6146    7.0258    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    7.8266    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    8.7269   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    9.7326    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   10.8801   -0.6410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8645   10.4263   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   12.0457    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   12.4187    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    2.9420   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    2.7021   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    3.4858   -3.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.6283   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    2.2353   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.8821   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    1.8578    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882    0.7993    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -0.2160    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348   -0.9769    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.9629    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -2.9894    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -3.8756    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -4.8485    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868   -5.7280    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -6.5549    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -7.4332    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130   -7.5033   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -8.7940   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -8.4210   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -9.6530   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -8.1885   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -7.1987   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9337   -6.0130   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009   -7.1626   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -6.4657   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -5.1501   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -4.3566   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -5.5185   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4982   -2.0639   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163   -3.2340    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -0.6923    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-[(14-methylpentadecanoyl)oxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinate	Generator

Chemical Formula

C₄₀H₇₃O₁₁P

Average Molecular Weight

760.987

Monoisotopic Molecular Weight

760.489050169

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(14-methylpentadecanoyl)oxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-2-[(14-methylpentadecanoyl)oxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C40H73O11P/c1-4-5-21-27-36(42)28-23-18-14-10-8-12-15-19-24-29-39(44)48-33-38(34-50-52(46,47)49-32-37(43)31-41)51-40(45)30-25-20-16-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,41,43H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,46,47)/b18-14-,28-23+/t37-,38+/m0/s1

InChI Key

LREXGSKYTXVORX-WXDFCBGXSA-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	7.04	ALOGPS
logP	10.13	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	207.31 m³·mol⁻¹	ChemAxon
Polarizability	89.5 Å³	ChemAxon
Number of Rings	0	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]+	281.424	32859911
AllCCS	[M+H-H2O]+	281.304	32859911
AllCCS	[M+Na]+	281.516	32859911
AllCCS	[M+NH4]+	281.501	32859911
AllCCS	[M-H]-	271.81	32859911
AllCCS	[M+Na-2H]-	278.245	32859911
AllCCS	[M+HCOO]-	285.352	32859911
DeepCCS	[M+H]+	278.248	30932474
DeepCCS	[M-H]-	276.285	30932474
DeepCCS	[M-2H]-	309.527	30932474
DeepCCS	[M+Na]+	284.161	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(18:2(9Z,11E)+=O(13)/i-16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCCCCCCCC(C)C	5319.4	Standard polar	33892256
PG(18:2(9Z,11E)+=O(13)/i-16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCCCCCCCC(C)C	4590.4	Standard non polar	33892256
PG(18:2(9Z,11E)+=O(13)/i-16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCCCCCCCC(C)C	5361.3	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 - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) GC-MS (TBDMS_1_4) - 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 - PG(18:2(9Z,11E)+=O(13)/i-16:0) 10V, Negative-QTOF	splash10-0a4i-0000000900-87ab65f5726117ae5a80	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) 20V, Negative-QTOF	splash10-0a4l-0090210400-165de0bffb22b720c57b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,11E)+=O(13)/i-16:0) 40V, Negative-QTOF	splash10-0a4l-0190210400-8b2842459d92db991a6e	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(18:2(9Z,11E)+=O(13)/i-16:0) (HMDB0271517)

MOL for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

3D MOL for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

3D SDF for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

3D-SDF for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

PDB for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

3D PDB for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

SMILES for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

INCHI for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

Structure for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

3D Structure for HMDB0271517 (PG(18:2(9Z,11E)+=O(13)/i-16:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra