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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 03:11:49 UTC

Update Date

2022-11-30 20:00:11 UTC

HMDB ID

HMDB0275252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

PGP(i-16:0/18:2(9Z,11E)+=O(13)) 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-16:0/18:2(9Z,11E)+=O(13)), in particular, consists of one chain of one 14-methylpentadecanoyl at the C-1 position and one chain of 13-oxo-octadecadienoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized 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-16:0/18:2(9Z,11E)+=O(13))
  Mrv1652309132105122D          

 58 57  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
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097   -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
   -7.0801   -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
  -10.0475   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4757   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -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 39  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
 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
 36 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0275252
     RDKit          3D
PGP(i-16:0/18:2(9Z,11E)+=O(13))
130129  0  0  0  0  0  0  0  0999 V2000
    5.0677    2.4277   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    1.5967   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.1408   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.7857   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -0.6239    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -0.8914    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3157    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.6962    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -0.9637    3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -0.7728    5.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -1.0067    6.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -1.4908    6.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.5209    7.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    0.8160    6.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.7305    5.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.2221    5.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0932    4.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.3502    4.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.5416    3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.4981    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.7686    2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.9682    1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4149    0.1971    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.0808    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.0145    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.8607    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    0.8879    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325    1.6525    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    3.0817    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    4.1081    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    4.1377   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    5.4110   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    5.5981   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    4.5520   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    4.6729   -4.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    3.7408   -4.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.2745   -4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.4789   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.0150   -4.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.7859   -4.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.4948   -5.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -2.1730    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.2501   -0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -3.4702   -0.5697 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1632   -2.7081   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -4.5317    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -4.2342   -2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -3.3468   -3.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -4.0411   -4.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5237   -4.6976   -4.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -4.8972   -4.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.3162   -6.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -6.2437   -6.3747 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2649   -6.7063   -7.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152   -5.1693   -6.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -7.5616   -5.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    3.4086   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.8390   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.5097    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    1.7743   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    1.8328   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.0321   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.0129    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483   -0.5189   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -1.8148   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    0.3709   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238   -1.3883   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4376   -0.3390    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224   -1.3424    3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310   -0.4041    4.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837   -0.8418    7.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -1.7528    5.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071   -2.4654    7.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.9649    7.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -0.3429    8.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    1.2158    6.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    1.5108    7.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    0.2662    4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    1.8167    5.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.7752    6.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.9239    6.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.0169    3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.6993    3.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.3615    4.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    0.3342    5.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -1.0086    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.1003    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.1318   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -0.2228    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.9096    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877    1.2086    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.2403    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391    3.3970    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    3.2803    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213    5.1277    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0407    2.0447   -3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9588   -0.1542   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3066   -1.6881   -5.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56130  1  0
M  END

PGP(i-16:0/18:2(9Z,11E)+=O(13))
  Mrv1652309132105122D          

 58 57  0  0  1  0            999 V2000
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    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
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  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
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  8 16  1  0  0  0  0
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 11 10  1  0  0  0  0
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 17  1  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  2  0  0  0  0
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 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0275252

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O14P2/c1-4-5-21-27-36(41)28-23-18-14-10-8-12-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,42H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b18-14-,28-23+/t37-,38+/m0/s1

> <INCHI_KEY>
BSRRYGPXOHAHHJ-WXDFCBGXSA-N

> <FORMULA>
C40H74O14P2

> <MOLECULAR_WEIGHT>
840.966

> <EXACT_MASS>
840.455381059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
95.5206621084233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
10.001757357000002

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402062485298225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548796995413768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
218.18270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0275252
     RDKit          3D
PGP(i-16:0/18:2(9Z,11E)+=O(13))
130129  0  0  0  0  0  0  0  0999 V2000
    5.0677    2.4277   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    1.5967   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.1408   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.7857   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -0.6239    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -0.8914    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3157    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.6962    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -0.9637    3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -0.7728    5.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -1.0067    6.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -1.4908    6.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.5209    7.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    0.8160    6.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.7305    5.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.2221    5.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0932    4.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.3502    4.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.5416    3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.4981    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.7686    2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.9682    1.2530 C   0  0  2  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-16:0/18:2(9Z,11E)+=O(13))                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
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HETATM   55  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -26.753  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.086  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -29.419  -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   39                                                       
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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   21   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

COMPND    HMDB0275252
HETATM    1  C1  UNL     1       5.068   2.428  -0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.319   1.597  -0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.908   0.141  -0.843  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.078  -0.786  -1.015  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.140  -0.624   0.034  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.653  -0.891   1.389  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.477  -1.316   1.520  1.00  0.00           O  
HETATM    8  C7  UNL     1       8.442  -0.696   2.596  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.926  -0.964   3.804  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.693  -0.773   5.023  1.00  0.00           C  
HETATM   11  C10 UNL     1       8.235  -1.007   6.214  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.886  -1.491   6.487  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.109  -0.521   7.399  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.906   0.816   6.741  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.061   0.731   5.504  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.662   0.222   5.736  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.012   0.093   4.382  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.560  -0.350   4.446  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.094  -0.542   3.057  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.955  -0.498   2.129  1.00  0.00           O  
HETATM   21  O3  UNL     1      -0.199  -0.769   2.630  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.497  -0.968   1.253  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.415   0.197   0.834  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.656   0.081   1.461  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.686   1.014   1.108  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.333   1.861   0.294  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.003   0.888   1.697  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.132   1.653   1.196  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.295   3.082   1.255  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.469   4.108   0.660  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.289   4.138  -0.834  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.494   5.411  -1.115  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.075   5.598  -2.522  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.037   4.552  -2.878  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.564   4.673  -4.288  1.00  0.00           C  
HETATM   36  C31 UNL     1      -1.433   3.741  -4.571  1.00  0.00           C  
HETATM   37  C32 UNL     1      -1.722   2.274  -4.370  1.00  0.00           C  
HETATM   38  C33 UNL     1      -0.466   1.479  -4.691  1.00  0.00           C  
HETATM   39  C34 UNL     1      -0.720   0.015  -4.480  1.00  0.00           C  
HETATM   40  C35 UNL     1       0.554  -0.786  -4.795  1.00  0.00           C  
HETATM   41  C36 UNL     1      -1.784  -0.495  -5.416  1.00  0.00           C  
HETATM   42  C37 UNL     1      -1.404  -2.173   1.092  1.00  0.00           C  
HETATM   43  O6  UNL     1      -1.685  -2.250  -0.291  1.00  0.00           O  
HETATM   44  P1  UNL     1      -2.820  -3.470  -0.570  1.00  0.00           P  
HETATM   45  O7  UNL     1      -4.163  -2.708  -0.666  1.00  0.00           O  
HETATM   46  O8  UNL     1      -2.976  -4.532   0.713  1.00  0.00           O  
HETATM   47  O9  UNL     1      -2.640  -4.234  -2.044  1.00  0.00           O  
HETATM   48  C38 UNL     1      -2.794  -3.347  -3.105  1.00  0.00           C  
HETATM   49  C39 UNL     1      -2.714  -4.041  -4.436  1.00  0.00           C  
HETATM   50  O10 UNL     1      -1.524  -4.698  -4.640  1.00  0.00           O  
HETATM   51  C40 UNL     1      -3.935  -4.897  -4.702  1.00  0.00           C  
HETATM   52  O11 UNL     1      -3.911  -5.316  -6.024  1.00  0.00           O  
HETATM   53  P2  UNL     1      -5.297  -6.244  -6.375  1.00  0.00           P  
HETATM   54  O12 UNL     1      -5.265  -6.706  -7.805  1.00  0.00           O  
HETATM   55  O13 UNL     1      -6.615  -5.169  -6.140  1.00  0.00           O  
HETATM   56  O14 UNL     1      -5.451  -7.562  -5.331  1.00  0.00           O  
HETATM   57  H1  UNL     1       5.142   3.409  -1.214  1.00  0.00           H  
HETATM   58  H2  UNL     1       4.207   1.839  -1.124  1.00  0.00           H  
HETATM   59  H3  UNL     1       4.847   2.510   0.383  1.00  0.00           H  
HETATM   60  H4  UNL     1       6.967   1.774  -0.014  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.862   1.833  -1.836  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.237  -0.032  -1.733  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.293  -0.013   0.037  1.00  0.00           H  
HETATM   64  H8  UNL     1       7.548  -0.519  -1.991  1.00  0.00           H  
HETATM   65  H9  UNL     1       6.709  -1.815  -1.123  1.00  0.00           H  
HETATM   66  H10 UNL     1       8.601   0.371  -0.095  1.00  0.00           H  
HETATM   67  H11 UNL     1       8.924  -1.388  -0.199  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.438  -0.339   2.552  1.00  0.00           H  
HETATM   69  H13 UNL     1       6.922  -1.342   3.797  1.00  0.00           H  
HETATM   70  H14 UNL     1       9.731  -0.404   4.910  1.00  0.00           H  
HETATM   71  H15 UNL     1       8.884  -0.842   7.070  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.301  -1.753   5.610  1.00  0.00           H  
HETATM   73  H17 UNL     1       7.007  -2.465   7.055  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.194  -0.965   7.789  1.00  0.00           H  
HETATM   75  H19 UNL     1       6.793  -0.343   8.264  1.00  0.00           H  
HETATM   76  H20 UNL     1       6.892   1.216   6.444  1.00  0.00           H  
HETATM   77  H21 UNL     1       5.487   1.511   7.491  1.00  0.00           H  
HETATM   78  H22 UNL     1       5.517   0.266   4.637  1.00  0.00           H  
HETATM   79  H23 UNL     1       4.912   1.817   5.191  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.609  -0.775   6.204  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.118   0.924   6.375  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.123   1.017   3.778  1.00  0.00           H  
HETATM   83  H27 UNL     1       3.525  -0.699   3.769  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.487  -1.362   4.946  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.940   0.334   5.028  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.325  -1.009   0.579  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.914   1.100   1.172  1.00  0.00           H  
HETATM   88  H32 UNL     1      -1.460   0.132  -0.260  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.276  -0.223   1.559  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.936   0.910   2.848  1.00  0.00           H  
HETATM   91  H35 UNL     1      -7.088   1.209   1.700  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.332   1.240   0.125  1.00  0.00           H  
HETATM   93  H37 UNL     1      -6.539   3.397   2.359  1.00  0.00           H  
HETATM   94  H38 UNL     1      -7.371   3.280   0.826  1.00  0.00           H  
HETATM   95  H39 UNL     1      -5.921   5.128   0.911  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.434   4.208   1.082  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.339   4.292  -1.258  1.00  0.00           H  
HETATM   98  H42 UNL     1      -4.825   3.259  -1.256  1.00  0.00           H  
HETATM   99  H43 UNL     1      -3.568   5.367  -0.474  1.00  0.00           H  
HETATM  100  H44 UNL     1      -5.101   6.270  -0.729  1.00  0.00           H  
HETATM  101  H45 UNL     1      -4.929   5.426  -3.226  1.00  0.00           H  
HETATM  102  H46 UNL     1      -3.626   6.580  -2.689  1.00  0.00           H  
HETATM  103  H47 UNL     1      -2.159   4.653  -2.202  1.00  0.00           H  
HETATM  104  H48 UNL     1      -3.419   3.510  -2.750  1.00  0.00           H  
HETATM  105  H49 UNL     1      -2.250   5.726  -4.516  1.00  0.00           H  
HETATM  106  H50 UNL     1      -3.417   4.397  -4.974  1.00  0.00           H  
HETATM  107  H51 UNL     1      -1.059   3.869  -5.622  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.533   3.973  -3.941  1.00  0.00           H  
HETATM  109  H53 UNL     1      -2.504   1.964  -5.082  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.041   2.045  -3.340  1.00  0.00           H  
HETATM  111  H55 UNL     1       0.412   1.803  -4.087  1.00  0.00           H  
HETATM  112  H56 UNL     1      -0.189   1.608  -5.765  1.00  0.00           H  
HETATM  113  H57 UNL     1      -0.959  -0.154  -3.412  1.00  0.00           H  
HETATM  114  H58 UNL     1       1.267  -0.150  -5.366  1.00  0.00           H  
HETATM  115  H59 UNL     1       1.042  -1.073  -3.841  1.00  0.00           H  
HETATM  116  H60 UNL     1       0.307  -1.688  -5.358  1.00  0.00           H  
HETATM  117  H61 UNL     1      -1.435  -1.412  -5.972  1.00  0.00           H  
HETATM  118  H62 UNL     1      -2.715  -0.705  -4.854  1.00  0.00           H  
HETATM  119  H63 UNL     1      -2.034   0.318  -6.143  1.00  0.00           H  
HETATM  120  H64 UNL     1      -2.390  -1.973   1.584  1.00  0.00           H  
HETATM  121  H65 UNL     1      -0.986  -3.109   1.485  1.00  0.00           H  
HETATM  122  H66 UNL     1      -3.906  -4.609   1.037  1.00  0.00           H  
HETATM  123  H67 UNL     1      -1.915  -2.635  -3.079  1.00  0.00           H  
HETATM  124  H68 UNL     1      -3.691  -2.730  -3.061  1.00  0.00           H  
HETATM  125  H69 UNL     1      -2.767  -3.220  -5.209  1.00  0.00           H  
HETATM  126  H70 UNL     1      -1.589  -5.529  -5.184  1.00  0.00           H  
HETATM  127  H71 UNL     1      -3.969  -5.782  -4.042  1.00  0.00           H  
HETATM  128  H72 UNL     1      -4.868  -4.323  -4.538  1.00  0.00           H  
HETATM  129  H73 UNL     1      -7.409  -5.443  -6.650  1.00  0.00           H  
HETATM  130  H74 UNL     1      -6.054  -7.353  -4.569  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7    7    8
CONECT    8    9    9   68
CONECT    9   10   69
CONECT   10   11   11   70
CONECT   11   12   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   42   86
CONECT   23   24   87   88
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40   41  113
CONECT   40  114  115  116
CONECT   41  117  118  119
CONECT   42   43  120  121
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  122
CONECT   47   48
CONECT   48   49  123  124
CONECT   49   50   51  125
CONECT   50  126
CONECT   51   52  127  128
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  129
CONECT   56  130
END

HMDB0275252
     RDKit          3D
PGP(i-16:0/18:2(9Z,11E)+=O(13))
130129  0  0  0  0  0  0  0  0999 V2000
    5.0677    2.4277   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    1.5967   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.1408   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.7857   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -0.6239    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -0.8914    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3157    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.6962    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -0.9637    3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -0.7728    5.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -1.0067    6.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -1.4908    6.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.5209    7.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    0.8160    6.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.7305    5.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.2221    5.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0932    4.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.3502    4.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.5416    3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.4981    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.7686    2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.9682    1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4149    0.1971    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.0808    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.0145    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.8607    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    0.8879    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325    1.6525    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    3.0817    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    4.1081    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    4.1377   -0.8344 C   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-[(14-methylpentadecanoyl)oxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₄₀H₇₄O₁₄P₂

Average Molecular Weight

840.966

Monoisotopic Molecular Weight

840.455381059

IUPAC Name

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

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(14-methylpentadecanoyl)oxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]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)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC

InChI Identifier

InChI=1S/C40H74O14P2/c1-4-5-21-27-36(41)28-23-18-14-10-8-12-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,42H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b18-14-,28-23+/t37-,38+/m0/s1

InChI Key

BSRRYGPXOHAHHJ-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	6.18	ALOGPS
logP	10	ChemAxon
logS	-6	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	41	ChemAxon
Refractivity	218.18 m³·mol⁻¹	ChemAxon
Polarizability	95.52 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]+	291.56	32859911
AllCCS	[M+H-H2O]+	291.611	32859911
AllCCS	[M+Na]+	291.447	32859911
AllCCS	[M+NH4]+	291.477	32859911
AllCCS	[M-H]-	285.582	32859911
AllCCS	[M+Na-2H]-	292.277	32859911
AllCCS	[M+HCOO]-	299.639	32859911
DeepCCS	[M+H]+	288.189	30932474
DeepCCS	[M-H]-	286.104	30932474
DeepCCS	[M-2H]-	319.344	30932474
DeepCCS	[M+Na]+	294.103	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-16:0/18:2(9Z,11E)+=O(13))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC	5597.1	Standard polar	33892256
PGP(i-16:0/18:2(9Z,11E)+=O(13))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC	4773.4	Standard non polar	33892256
PGP(i-16:0/18:2(9Z,11E)+=O(13))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C/C(=O)CCCCC	5782.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 10V, Positive-QTOF	splash10-0006-5100060790-7ccefdabf14837972080	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 20V, Positive-QTOF	splash10-0553-3300039600-78477db4f25910d9ea14	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 40V, Positive-QTOF	splash10-0udi-5391222000-48ce829033a4182f6280	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 10V, Negative-QTOF	splash10-000i-0010000090-54694acea3a8401056a7	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 20V, Negative-QTOF	splash10-0f7a-2090030030-c643eaaf9575891df003	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-16:0/18:2(9Z,11E)+=O(13)) 40V, Negative-QTOF	splash10-0f95-3091030000-e99aeef1faa34ed5a345	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-16:0/18:2(9Z,11E)+=O(13)) (HMDB0275252)

MOL for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

3D MOL for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

3D SDF for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

3D-SDF for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

PDB for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

3D PDB for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

SMILES for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

INCHI for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

Structure for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

3D Structure for HMDB0275252 (PGP(i-16:0/18:2(9Z,11E)+=O(13)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra