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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:19:19 UTC

Update Date

2022-11-30 19:59:59 UTC

HMDB ID

HMDB0274833

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))

Description

PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates 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 phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)), in particular, consists of one chain of one 10-methylundecanoyl at the C-1 position and one chain of 15-oxo-eicosatetraenoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ).

Structure

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

PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309132104192D          

 56 55  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
    4.7177    0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.8108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    0.0962    0.0000 O   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
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532   -0.0554    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
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2680   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9821   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  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 16  1  0  0  0  0
  8 15  1  6  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 32 34  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
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0274833
     RDKit          3D
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
120119  0  0  0  0  0  0  0  0999 V2000
   -5.5094   -1.3782   -8.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -0.3219   -9.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    1.0677   -8.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.3933   -8.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.7701   -7.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    2.9614   -6.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    3.6278   -6.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    2.3029   -5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.3517   -4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.6247   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.6312   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.3084   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.2350   -1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.0553   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.9788   -3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    2.5652   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.5080   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    1.8566   -5.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    0.8140   -5.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.3439   -4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -0.2630   -2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.5520   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.0977   -1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.1195   -0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7065   -0.9051    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.9394    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -1.8342    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -2.5230    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -2.0072    3.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.9600    3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.2820    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -4.2621    5.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.6203    4.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -4.5243    5.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -3.8388    4.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -3.4955    2.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -2.8352    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -1.5490    3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -2.5056    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    1.3774    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    2.4030   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    3.8246    0.6158 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7270    4.3253    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    4.9810   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    4.0602    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    3.1702    2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.6722    4.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741    4.7236    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4471    4.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7049    6.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.2899    6.7187 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6751    0.1037    6.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    1.4442    8.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.9360    5.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -1.3612   -7.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.0986   -7.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -2.3475   -8.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -0.5604  -10.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.3510  -10.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    1.8238   -9.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904    1.0990   -8.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.6305   -7.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.3038   -8.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    2.7156   -6.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    3.5021   -8.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    1.7099   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    2.8900   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    1.0607   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.0506   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.8804   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    3.0334   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.5290   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.2109   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.3160   -4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    2.7279   -3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    3.0959   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    2.9801   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.5188   -5.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.7121   -5.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.2875   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    0.4064   -6.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.1461   -4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -0.8830   -4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -0.2707   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -0.6140   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.8703   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -1.0580    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -2.5095    3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -3.8638    3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.3732    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -3.8077    5.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -2.4154    6.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -5.2030    4.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -4.5389    6.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -3.3908    3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -2.6893    5.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -5.4421    4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47115  1  1
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 49118  1  0
 53119  1  0
 54120  1  0
M  END

PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309132104192D          

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  1 22  1  0  0  0  0
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  3  2  1  0  0  0  0
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 17  1  1  0  0  0  0
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 21 35  1  0  0  0  0
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 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
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 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
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0274833

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O14P2/c1-4-5-19-25-34(39)26-21-16-11-9-7-6-8-10-12-18-23-28-38(42)52-36(31-48-37(41)27-22-17-14-13-15-20-24-33(2)3)32-51-54(46,47)50-30-35(40)29-49-53(43,44)45/h6-7,10-12,16,21,26,33,35-36,40H,4-5,8-9,13-15,17-20,22-25,27-32H2,1-3H3,(H,46,47)(H2,43,44,45)/b7-6-,12-10-,16-11-,26-21+/t35-,36+/m0/s1

> <INCHI_KEY>
CRQZKZZFLWKMBB-JHBJHKRPSA-N

> <FORMULA>
C38H66O14P2

> <MOLECULAR_WEIGHT>
808.88

> <EXACT_MASS>
808.392780801

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.29769855921127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
8.388776713666665

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402062458355976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548796891809385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
211.21390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(10-methylundecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0274833
     RDKit          3D
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
120119  0  0  0  0  0  0  0  0999 V2000
   -5.5094   -1.3782   -8.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -0.3219   -9.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    1.0677   -8.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.3933   -8.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.7701   -7.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    2.9614   -6.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    3.6278   -6.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    2.3029   -5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.3517   -4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.6247   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.6312   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.3084   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.2350   -1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7720    2.5652   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0357    0.8140   -5.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.3439   -4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -0.2630   -2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.5520   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8746    2.4471    4.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3071    1.4442    8.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2684    2.7121   -5.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.2875   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-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       8.806   0.743   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       7.473   1.513   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       8.242   2.848   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.702   0.180   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.753  -0.103   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -25.834   0.778   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -32.499  -1.433   0.000  0.00  0.00           C+0
CONECT    1   22   17                                                       
CONECT    2   19    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   16   15    9                                             
CONECT    9    8   14                                                       
CONECT   10   11                                                            
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   11                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    1   18                                                       
CONECT   18   17   20   21   19                                             
CONECT   19    2   18                                                       
CONECT   20   18                                                            
CONECT   21   18   35                                                       
CONECT   22    1   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21   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                                                       
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   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0274833
HETATM    1  C1  UNL     1      -5.509  -1.378  -8.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.551  -0.322  -9.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.718   1.068  -8.931  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.588   1.393  -8.008  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.767   2.770  -7.407  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.599   2.961  -6.474  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.647   3.628  -6.825  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.724   2.303  -5.189  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.828   2.352  -4.234  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.082   1.625  -2.967  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.261   1.631  -2.006  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.945   2.308  -1.895  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.050   1.235  -1.730  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.108   1.055  -2.447  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.473   1.979  -3.590  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.772   2.565  -3.179  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.874   2.508  -3.873  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.983   1.857  -5.157  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.036   0.814  -5.241  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.039  -0.344  -4.370  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.274  -0.263  -2.944  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.424  -0.552  -2.435  1.00  0.00           O  
HETATM   23  O3  UNL     1       4.370   0.098  -1.978  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.603   0.119  -0.605  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.706  -0.905   0.050  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.906  -0.939   1.458  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.107  -1.834   2.169  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.290  -2.523   1.487  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.170  -2.007   3.648  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.026  -2.960   3.977  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.878  -3.282   5.419  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.702  -4.262   5.535  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.552  -3.620   4.976  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.763  -4.524   5.044  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.969  -3.839   4.440  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.744  -3.496   2.996  1.00  0.00           C  
HETATM   37  C32 UNL     1      -3.947  -2.835   2.349  1.00  0.00           C  
HETATM   38  C33 UNL     1      -4.324  -1.549   3.035  1.00  0.00           C  
HETATM   39  C34 UNL     1      -3.563  -2.506   0.911  1.00  0.00           C  
HETATM   40  C35 UNL     1       4.481   1.377   0.142  1.00  0.00           C  
HETATM   41  O6  UNL     1       5.274   2.403  -0.155  1.00  0.00           O  
HETATM   42  P1  UNL     1       5.252   3.825   0.616  1.00  0.00           P  
HETATM   43  O7  UNL     1       6.727   4.325   0.658  1.00  0.00           O  
HETATM   44  O8  UNL     1       4.541   4.981  -0.455  1.00  0.00           O  
HETATM   45  O9  UNL     1       4.645   4.060   2.077  1.00  0.00           O  
HETATM   46  C36 UNL     1       4.013   3.170   2.835  1.00  0.00           C  
HETATM   47  C37 UNL     1       3.533   3.672   4.184  1.00  0.00           C  
HETATM   48  O10 UNL     1       2.674   4.724   4.146  1.00  0.00           O  
HETATM   49  C38 UNL     1       2.875   2.447   4.843  1.00  0.00           C  
HETATM   50  O11 UNL     1       2.481   2.705   6.130  1.00  0.00           O  
HETATM   51  P2  UNL     1       1.749   1.290   6.719  1.00  0.00           P  
HETATM   52  O12 UNL     1       2.675   0.104   6.628  1.00  0.00           O  
HETATM   53  O13 UNL     1       1.307   1.444   8.335  1.00  0.00           O  
HETATM   54  O14 UNL     1       0.335   0.936   5.837  1.00  0.00           O  
HETATM   55  H1  UNL     1      -4.502  -1.361  -7.962  1.00  0.00           H  
HETATM   56  H2  UNL     1      -6.244  -1.099  -7.652  1.00  0.00           H  
HETATM   57  H3  UNL     1      -5.758  -2.347  -8.902  1.00  0.00           H  
HETATM   58  H4  UNL     1      -6.424  -0.560 -10.199  1.00  0.00           H  
HETATM   59  H5  UNL     1      -4.632  -0.351 -10.139  1.00  0.00           H  
HETATM   60  H6  UNL     1      -5.768   1.824  -9.723  1.00  0.00           H  
HETATM   61  H7  UNL     1      -6.690   1.099  -8.358  1.00  0.00           H  
HETATM   62  H8  UNL     1      -4.600   0.631  -7.185  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.595   1.304  -8.519  1.00  0.00           H  
HETATM   64  H10 UNL     1      -5.716   2.716  -6.808  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.796   3.502  -8.208  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.626   1.710  -4.971  1.00  0.00           H  
HETATM   67  H13 UNL     1      -1.926   2.890  -4.341  1.00  0.00           H  
HETATM   68  H14 UNL     1      -4.026   1.061  -2.854  1.00  0.00           H  
HETATM   69  H15 UNL     1      -2.530   1.051  -1.091  1.00  0.00           H  
HETATM   70  H16 UNL     1      -1.035   2.880  -0.893  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.782   3.033  -2.677  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.164   0.529  -0.896  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.755   0.211  -2.247  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.514   1.316  -4.462  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.706   2.728  -3.794  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.843   3.096  -2.210  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.789   2.980  -3.477  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.020   1.519  -5.624  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.268   2.712  -5.893  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.073   1.288  -5.252  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.970   0.406  -6.321  1.00  0.00           H  
HETATM   82  H28 UNL     1       5.748  -1.146  -4.759  1.00  0.00           H  
HETATM   83  H29 UNL     1       4.027  -0.883  -4.493  1.00  0.00           H  
HETATM   84  H30 UNL     1       5.664  -0.271  -0.482  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.658  -0.614  -0.184  1.00  0.00           H  
HETATM   86  H32 UNL     1       3.932  -1.870  -0.446  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.098  -1.058   4.188  1.00  0.00           H  
HETATM   88  H34 UNL     1       4.109  -2.510   3.886  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.113  -3.864   3.356  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.117  -2.373   3.629  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.779  -3.808   5.799  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.613  -2.415   6.041  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.941  -5.203   4.967  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.593  -4.539   6.593  1.00  0.00           H  
HETATM   95  H41 UNL     1      -0.398  -3.391   3.884  1.00  0.00           H  
HETATM   96  H42 UNL     1      -0.754  -2.689   5.530  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.527  -5.442   4.425  1.00  0.00           H  
HETATM   98  H44 UNL     1      -1.927  -4.864   6.077  1.00  0.00           H  
HETATM   99  H45 UNL     1      -3.823  -4.583   4.454  1.00  0.00           H  
HETATM  100  H46 UNL     1      -3.288  -2.978   5.045  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.493  -4.375   2.397  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.918  -2.746   2.899  1.00  0.00           H  
HETATM  103  H49 UNL     1      -4.774  -3.584   2.366  1.00  0.00           H  
HETATM  104  H50 UNL     1      -5.203  -1.683   3.696  1.00  0.00           H  
HETATM  105  H51 UNL     1      -3.432  -1.143   3.583  1.00  0.00           H  
HETATM  106  H52 UNL     1      -4.570  -0.784   2.253  1.00  0.00           H  
HETATM  107  H53 UNL     1      -2.960  -1.587   0.849  1.00  0.00           H  
HETATM  108  H54 UNL     1      -4.459  -2.351   0.271  1.00  0.00           H  
HETATM  109  H55 UNL     1      -2.977  -3.342   0.460  1.00  0.00           H  
HETATM  110  H56 UNL     1       3.406   1.738   0.103  1.00  0.00           H  
HETATM  111  H57 UNL     1       4.601   1.096   1.234  1.00  0.00           H  
HETATM  112  H58 UNL     1       4.644   5.893  -0.086  1.00  0.00           H  
HETATM  113  H59 UNL     1       3.181   2.598   2.383  1.00  0.00           H  
HETATM  114  H60 UNL     1       4.769   2.376   3.138  1.00  0.00           H  
HETATM  115  H61 UNL     1       4.405   3.928   4.820  1.00  0.00           H  
HETATM  116  H62 UNL     1       1.908   4.637   3.546  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.984   2.215   4.231  1.00  0.00           H  
HETATM  118  H64 UNL     1       3.540   1.560   4.742  1.00  0.00           H  
HETATM  119  H65 UNL     1       0.425   1.896   8.463  1.00  0.00           H  
HETATM  120  H66 UNL     1       0.564   0.866   4.871  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7    8
CONECT    8    9    9   66
CONECT    9   10   67
CONECT   10   11   11   68
CONECT   11   12   69
CONECT   12   13   70   71
CONECT   13   14   14   72
CONECT   14   15   73
CONECT   15   16   74   75
CONECT   16   17   17   76
CONECT   17   18   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   82   83
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   40   84
CONECT   25   26   85   86
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38   39  103
CONECT   38  104  105  106
CONECT   39  107  108  109
CONECT   40   41  110  111
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  112
CONECT   45   46
CONECT   46   47  113  114
CONECT   47   48   49  115
CONECT   48  116
CONECT   49   50  117  118
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  119
CONECT   54  120
END

HMDB0274833
     RDKit          3D
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))
120119  0  0  0  0  0  0  0  0999 V2000
   -5.5094   -1.3782   -8.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -0.3219   -9.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    1.0677   -8.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.3933   -8.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.7701   -7.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    2.9614   -6.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    3.6278   -6.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    2.3029   -5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.3517   -4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.6247   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.6312   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.3084   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.2350   -1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.0553   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.9788   -3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    2.5652   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.5080   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    1.8566   -5.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    0.8140   -5.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.3439   -4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -0.2630   -2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.5520   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.0977   -1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.1195   -0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7065   -0.9051    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.9394    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -1.8342    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -2.5230    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -2.0072    3.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.9600    3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.2820    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -4.2621    5.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.6203    4.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -4.5243    5.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -3.8388    4.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -3.4955    2.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -2.8352    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -1.5490    3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -2.5056    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    1.3774    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    2.4030   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    3.8246    0.6158 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7270    4.3253    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    4.9810   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    4.0602    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    3.1702    2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.6722    4.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741    4.7236    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4471    4.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7049    6.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.2899    6.7187 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6751    0.1037    6.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    1.4442    8.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.9360    5.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -1.3612   -7.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.0986   -7.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -2.3475   -8.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -0.5604  -10.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.3510  -10.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    1.8238   -9.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904    1.0990   -8.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.6305   -7.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.3038   -8.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    2.7156   -6.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    3.5021   -8.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    1.7099   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    2.8900   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    1.0607   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.0506   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.8804   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    3.0334   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.5290   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.2109   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5270   -5.4421    4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -4.8639    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -4.5835    4.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4933   -4.3753    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -2.7464    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -3.5837    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.6825    3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.1428    3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.7838    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4254    1.8956    8.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.8664    4.8710 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-Hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₃₈H₆₆O₁₄P₂

Average Molecular Weight

808.88

Monoisotopic Molecular Weight

808.392780801

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(10-methylundecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC

InChI Identifier

InChI=1S/C38H66O14P2/c1-4-5-19-25-34(39)26-21-16-11-9-7-6-8-10-12-18-23-28-38(42)52-36(31-48-37(41)27-22-17-14-13-15-20-24-33(2)3)32-51-54(46,47)50-30-35(40)29-49-53(43,44)45/h6-7,10-12,16,21,26,33,35-36,40H,4-5,8-9,13-15,17-20,22-25,27-32H2,1-3H3,(H,46,47)(H2,43,44,45)/b7-6-,12-10-,16-11-,26-21+/t35-,36+/m0/s1

InChI Key

CRQZKZZFLWKMBB-JHBJHKRPSA-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	5.46	ALOGPS
logP	8.39	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	211.21 m³·mol⁻¹	ChemAxon
Polarizability	88.3 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]+	283.301	32859911
AllCCS	[M+H-H2O]+	283.11	32859911
AllCCS	[M+Na]+	283.478	32859911
AllCCS	[M+NH4]+	283.443	32859911
AllCCS	[M-H]-	277.789	32859911
AllCCS	[M+Na-2H]-	284.684	32859911
AllCCS	[M+HCOO]-	292.275	32859911
DeepCCS	[M+H]+	262.747	30932474
DeepCCS	[M-H]-	260.471	30932474
DeepCCS	[M-2H]-	293.709	30932474
DeepCCS	[M+Na]+	268.552	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC	5729.6	Standard polar	33892256
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC	4474.9	Standard non polar	33892256
PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC	5549.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) GC-MS (TMS_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 - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0a4i-2300073790-3cb966babece89d174c5	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-0a4i-0200039200-2aac74eefe2d33fa4116	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-0udi-3393011000-ed15c1846f2c83166a88	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Negative-QTOF	splash10-0a4i-0110000090-e987e3b242ccc38a0dd9	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Negative-QTOF	splash10-0k92-6692214240-6af7fe34d6e931334f6b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Negative-QTOF	splash10-0f6t-4192211000-b7f4b7bee309821d2b23	2021-10-19	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)) (HMDB0274833)

MOL for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D MOL for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D SDF for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D-SDF for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

PDB for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D PDB for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

SMILES for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

INCHI for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

Structure for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D Structure for HMDB0274833 (PGP(i-12:0/20:4(5Z,8Z,11Z,13E)+=O(15)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra