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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:43:52 UTC

Update Date

2022-11-30 20:00:05 UTC

HMDB ID

HMDB0275035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))

Description

PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 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-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)), in particular, consists of one chain of one 12-methyltridecanoyl at the C-1 position and one chain of 5,6-dihydroxyeicosatrienoyl 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-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))
  Mrv1652309132104442D          

 59 58  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
  -13.0815   -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
   -6.3660   -1.5394    0.0000 O   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
   -7.0801    0.4166    0.0000 O   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
   -9.3333   -0.3549    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
  -11.5865   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3549    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
  -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 37  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
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  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  1  0  0  0  0
 53 54  2  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
 58 59  1  0  0  0  0
M  END

HMDB0275035
     RDKit          3D
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))
131130  0  0  0  0  0  0  0  0999 V2000
    0.9803   -5.2113   -7.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -4.0195   -6.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -3.0702   -6.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -3.7236   -5.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -2.6655   -5.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.1975   -4.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.7516   -3.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.6297   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1280   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.6309   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -0.4748    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.9074    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -0.3109    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.7692    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    2.0884    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    1.7569    4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    3.1362    3.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    2.7475    4.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    4.0028    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    3.4716    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    2.8599    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    3.8034    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    4.9446    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.3512    1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    4.2249    1.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2622    3.6127    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.4827    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.3118    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    3.4294    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842    1.1346    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.2221    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.8623    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.3897    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.4069    3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.7256    3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -2.7942    3.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -4.0721    3.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -5.2712    3.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -5.3414    3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.4866    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -4.7735    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -5.0192    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    4.6408    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.6021   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    4.0909   -1.8862 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1597    5.0935   -2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    2.7261   -2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    4.8608   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    4.0597   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    4.8437   -1.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0754    5.4254   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    5.8809   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    6.8517   -2.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    7.9812   -3.9528 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7724    8.0242   -4.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    9.4948   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    7.5847   -5.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -5.0264   -8.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -5.6477   -7.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -6.0252   -7.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -3.4589   -7.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -4.3989   -6.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -2.2539   -5.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.6000   -7.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -4.0489   -4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -4.5641   -6.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -2.4926   -6.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.7276   -5.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -4.0357   -4.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -3.1709   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -0.8006   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.2518   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -3.0050   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -2.0559    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -0.1814   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.3556    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141   -1.7341    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.6455    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.9508    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.4133    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.3542    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    1.1684    4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    3.8735    3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4583    4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    4.5411    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    4.8444    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    2.8000    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    4.3576    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    1.9176    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    2.6475   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    5.1790    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    3.3976    3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.4131    3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    1.3486    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.1463    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -0.8885    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -0.2371    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -0.7950    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -2.0134    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.6009    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.0600    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.3245    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.0843    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.6187    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -2.0913    3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.9700    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -2.4464    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -4.3395    3.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.8138    4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -5.5403    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -6.1946    3.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -5.0943    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -6.4269    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -3.4314    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -5.8173    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.6586    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.0502    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -5.0586    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -6.0056    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -4.3050    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    5.3059    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    5.2598   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.9822   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    3.2095   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    3.6366   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8462    4.1372   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243    5.6192   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067    6.4488   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590    5.4496   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   10.0676   -4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    7.4886   -5.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 25 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
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 16 82  1  0
 17 83  1  0
 18 84  1  0
 19 85  1  0
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 20 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 25 91  1  1
 26 92  1  0
 26 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 41115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 47123  1  0
 49124  1  0
 49125  1  0
 50126  1  1
 51127  1  0
 52128  1  0
 52129  1  0
 56130  1  0
 57131  1  0
M  END

PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))
  Mrv1652309132104442D          

 59 58  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
  -13.0815   -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
   -6.3660   -1.5394    0.0000 O   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
   -7.0801    0.4166    0.0000 O   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
   -9.3333   -0.3549    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
  -11.5865   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3549    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
  -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 37  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
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  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  1  0  0  0  0
 53 54  2  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
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0275035

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O15P2/c1-4-5-6-7-8-9-10-11-12-16-19-22-26-37(42)38(43)27-24-29-40(45)55-36(33-54-57(49,50)53-31-35(41)30-52-56(46,47)48)32-51-39(44)28-23-20-17-14-13-15-18-21-25-34(2)3/h8-9,11-12,19,22,34-38,41-43H,4-7,10,13-18,20-21,23-33H2,1-3H3,(H,49,50)(H2,46,47,48)/b9-8-,12-11-,22-19-/t35-,36+,37?,38?/m0/s1

> <INCHI_KEY>
GETNQUWUVFEXQD-JOTLFIIPSA-N

> <FORMULA>
C40H74O15P2

> <MOLECULAR_WEIGHT>
856.965

> <EXACT_MASS>
856.450295679

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.35023584012414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
7.997686145333333

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436984136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.35487929641494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148889560527861

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999997

> <JCHEM_REFRACTIVITY>
221.7122

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0275035
     RDKit          3D
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))
131130  0  0  0  0  0  0  0  0999 V2000
    0.9803   -5.2113   -7.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -4.0195   -6.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -3.0702   -6.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -3.7236   -5.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -2.6655   -5.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.1975   -4.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.7516   -3.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.6297   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1280   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.6309   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -0.4748    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.9074    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -0.3109    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.7692    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    2.0884    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    1.7569    4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    3.1362    3.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    2.7475    4.1413 O   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-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))             
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
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HETATM   51  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   59  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   37                                                       
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   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   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                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

COMPND    HMDB0275035
HETATM    1  C1  UNL     1       0.980  -5.211  -7.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.516  -4.019  -6.917  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.615  -3.070  -6.520  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.657  -3.724  -5.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.721  -2.665  -5.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.760  -3.197  -4.418  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.009  -2.752  -3.230  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.232  -1.630  -2.640  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.598  -2.128  -1.421  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.759  -1.631  -0.241  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.619  -0.475   0.041  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.607  -0.907   1.073  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.633  -0.311   2.245  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.732   0.769   2.606  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.413   2.088   2.950  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.210   1.757   4.080  1.00  0.00           O  
HETATM   17  C16 UNL     1       4.380   3.136   3.250  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.397   2.747   4.141  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.986   4.003   2.128  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.366   3.472   0.919  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.025   2.860   0.948  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.958   3.803   1.383  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.164   4.945   1.817  1.00  0.00           O  
HETATM   24  O4  UNL     1      -0.367   3.351   1.284  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.437   4.225   1.680  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.262   3.613   2.717  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.026   2.483   2.481  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.188   2.312   1.817  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.687   3.429   1.336  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.984   1.135   1.543  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.572  -0.222   1.912  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.392  -0.862   1.334  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.028  -0.390   1.567  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.580  -0.407   3.003  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.613  -1.726   3.668  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.720  -2.794   3.010  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.842  -4.072   3.781  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.149  -5.271   3.352  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.312  -5.341   3.281  1.00  0.00           C  
HETATM   40  C34 UNL     1       2.053  -4.487   2.315  1.00  0.00           C  
HETATM   41  C35 UNL     1       1.574  -4.773   0.889  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.522  -5.019   2.292  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.068   4.641   0.380  1.00  0.00           C  
HETATM   44  O7  UNL     1      -2.474   3.602  -0.426  1.00  0.00           O  
HETATM   45  P1  UNL     1      -3.129   4.091  -1.886  1.00  0.00           P  
HETATM   46  O8  UNL     1      -2.160   5.093  -2.490  1.00  0.00           O  
HETATM   47  O9  UNL     1      -3.229   2.726  -2.914  1.00  0.00           O  
HETATM   48  O10 UNL     1      -4.604   4.861  -1.731  1.00  0.00           O  
HETATM   49  C38 UNL     1      -5.708   4.060  -1.904  1.00  0.00           C  
HETATM   50  C39 UNL     1      -6.997   4.844  -1.720  1.00  0.00           C  
HETATM   51  O11 UNL     1      -7.075   5.425  -0.460  1.00  0.00           O  
HETATM   52  C40 UNL     1      -7.158   5.881  -2.803  1.00  0.00           C  
HETATM   53  O12 UNL     1      -6.145   6.852  -2.731  1.00  0.00           O  
HETATM   54  P2  UNL     1      -6.319   7.981  -3.953  1.00  0.00           P  
HETATM   55  O13 UNL     1      -7.772   8.024  -4.379  1.00  0.00           O  
HETATM   56  O14 UNL     1      -5.856   9.495  -3.365  1.00  0.00           O  
HETATM   57  O15 UNL     1      -5.399   7.585  -5.324  1.00  0.00           O  
HETATM   58  H1  UNL     1       1.032  -5.026  -8.789  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.909  -5.648  -7.292  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.204  -6.025  -7.571  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.227  -3.459  -7.536  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.035  -4.399  -6.021  1.00  0.00           H  
HETATM   63  H6  UNL     1       1.108  -2.254  -5.938  1.00  0.00           H  
HETATM   64  H7  UNL     1       2.065  -2.600  -7.413  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.187  -4.049  -4.691  1.00  0.00           H  
HETATM   66  H9  UNL     1       3.160  -4.564  -6.129  1.00  0.00           H  
HETATM   67  H10 UNL     1       4.245  -2.493  -6.300  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.251  -1.728  -5.047  1.00  0.00           H  
HETATM   69  H12 UNL     1       5.376  -4.036  -4.800  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.795  -3.171  -2.602  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.936  -0.801  -2.537  1.00  0.00           H  
HETATM   72  H15 UNL     1       3.407  -1.252  -3.286  1.00  0.00           H  
HETATM   73  H16 UNL     1       2.916  -3.005  -1.503  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.257  -2.056   0.661  1.00  0.00           H  
HETATM   75  H18 UNL     1       5.267  -0.181  -0.830  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.968   0.356   0.324  1.00  0.00           H  
HETATM   77  H20 UNL     1       6.314  -1.734   0.834  1.00  0.00           H  
HETATM   78  H21 UNL     1       6.364  -0.646   2.977  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.859   0.951   2.003  1.00  0.00           H  
HETATM   80  H23 UNL     1       4.288   0.413   3.632  1.00  0.00           H  
HETATM   81  H24 UNL     1       6.110   2.354   2.155  1.00  0.00           H  
HETATM   82  H25 UNL     1       5.738   1.168   4.689  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.002   3.873   3.934  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.072   3.458   4.712  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.935   4.541   1.792  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.372   4.844   2.553  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.070   2.800   0.341  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.279   4.358   0.195  1.00  0.00           H  
HETATM   89  H32 UNL     1       1.869   1.918   1.448  1.00  0.00           H  
HETATM   90  H33 UNL     1       1.759   2.648  -0.144  1.00  0.00           H  
HETATM   91  H34 UNL     1      -0.966   5.179   2.094  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.601   3.398   3.640  1.00  0.00           H  
HETATM   93  H36 UNL     1      -2.961   4.413   3.185  1.00  0.00           H  
HETATM   94  H37 UNL     1      -6.053   1.349   1.888  1.00  0.00           H  
HETATM   95  H38 UNL     1      -5.160   1.146   0.389  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.500  -0.889   1.718  1.00  0.00           H  
HETATM   97  H40 UNL     1      -4.540  -0.237   3.057  1.00  0.00           H  
HETATM   98  H41 UNL     1      -3.539  -0.795   0.187  1.00  0.00           H  
HETATM   99  H42 UNL     1      -3.459  -2.013   1.438  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.846   0.601   1.141  1.00  0.00           H  
HETATM  101  H44 UNL     1      -1.315  -1.060   0.996  1.00  0.00           H  
HETATM  102  H45 UNL     1      -2.081   0.325   3.655  1.00  0.00           H  
HETATM  103  H46 UNL     1      -0.492  -0.084   2.975  1.00  0.00           H  
HETATM  104  H47 UNL     1      -1.239  -1.619   4.705  1.00  0.00           H  
HETATM  105  H48 UNL     1      -2.658  -2.091   3.729  1.00  0.00           H  
HETATM  106  H49 UNL     1      -1.162  -2.970   2.015  1.00  0.00           H  
HETATM  107  H50 UNL     1       0.308  -2.446   3.035  1.00  0.00           H  
HETATM  108  H51 UNL     1      -1.950  -4.340   3.912  1.00  0.00           H  
HETATM  109  H52 UNL     1      -0.576  -3.814   4.867  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.532  -5.540   2.299  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.497  -6.195   3.955  1.00  0.00           H  
HETATM  112  H55 UNL     1       1.733  -5.094   4.324  1.00  0.00           H  
HETATM  113  H56 UNL     1       1.645  -6.427   3.191  1.00  0.00           H  
HETATM  114  H57 UNL     1       2.113  -3.431   2.527  1.00  0.00           H  
HETATM  115  H58 UNL     1       1.175  -5.817   0.855  1.00  0.00           H  
HETATM  116  H59 UNL     1       2.421  -4.659   0.219  1.00  0.00           H  
HETATM  117  H60 UNL     1       0.781  -4.050   0.595  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.852  -5.059   3.341  1.00  0.00           H  
HETATM  119  H62 UNL     1       3.463  -6.006   1.811  1.00  0.00           H  
HETATM  120  H63 UNL     1       4.094  -4.305   1.686  1.00  0.00           H  
HETATM  121  H64 UNL     1      -2.930   5.306   0.566  1.00  0.00           H  
HETATM  122  H65 UNL     1      -1.286   5.260  -0.145  1.00  0.00           H  
HETATM  123  H66 UNL     1      -3.640   1.982  -2.419  1.00  0.00           H  
HETATM  124  H67 UNL     1      -5.665   3.209  -1.203  1.00  0.00           H  
HETATM  125  H68 UNL     1      -5.755   3.637  -2.948  1.00  0.00           H  
HETATM  126  H69 UNL     1      -7.846   4.137  -1.781  1.00  0.00           H  
HETATM  127  H70 UNL     1      -8.024   5.619  -0.284  1.00  0.00           H  
HETATM  128  H71 UNL     1      -8.107   6.449  -2.682  1.00  0.00           H  
HETATM  129  H72 UNL     1      -7.159   5.450  -3.812  1.00  0.00           H  
HETATM  130  H73 UNL     1      -5.621  10.068  -4.148  1.00  0.00           H  
HETATM  131  H74 UNL     1      -4.464   7.489  -5.007  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   19   83
CONECT   18   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   43   91
CONECT   26   27   92   93
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41   42  114
CONECT   41  115  116  117
CONECT   42  118  119  120
CONECT   43   44  121  122
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  123
CONECT   48   49
CONECT   49   50  124  125
CONECT   50   51   52  126
CONECT   51  127
CONECT   52   53  128  129
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  130
CONECT   57  131
END

HMDB0275035
     RDKit          3D
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))
131130  0  0  0  0  0  0  0  0999 V2000
    0.9803   -5.2113   -7.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -4.0195   -6.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -3.0702   -6.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -3.7236   -5.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -2.6655   -5.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.1975   -4.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.7516   -3.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.6297   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1280   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.6309   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -0.4748    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.9074    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -0.3109    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.7692    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    2.0884    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    1.7569    4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    3.1362    3.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    2.7475    4.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    4.0028    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    3.4716    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    2.8599    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    3.8034    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    4.9446    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    3.3512    1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    4.2249    1.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2622    3.6127    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.4827    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.3118    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    3.4294    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842    1.1346    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.2221    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.8623    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.3897    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.4069    3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.7256    3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -2.7942    3.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1493   -5.2712    3.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -5.3414    3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.4866    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -4.7735    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -5.0192    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    4.6408    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.6021   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    4.0909   -1.8862 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1597    5.0935   -2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    2.7261   -2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    4.8608   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0754    5.4254   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    5.8809   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    6.8517   -2.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8563    9.4948   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    7.5847   -5.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-3-({[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate	Generator

Chemical Formula

C₄₀H₇₄O₁₅P₂

Average Molecular Weight

856.965

Monoisotopic Molecular Weight

856.450295679

IUPAC Name

[(2S)-3-({[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

Traditional Name

(2S)-3-{[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C40H74O15P2/c1-4-5-6-7-8-9-10-11-12-16-19-22-26-37(42)38(43)27-24-29-40(45)55-36(33-54-57(49,50)53-31-35(41)30-52-56(46,47)48)32-51-39(44)28-23-20-17-14-13-15-18-21-25-34(2)3/h8-9,11-12,19,22,34-38,41-43H,4-7,10,13-18,20-21,23-33H2,1-3H3,(H,49,50)(H2,46,47,48)/b9-8-,12-11-,22-19-/t35-,36+,37?,38?/m0/s1

InChI Key

GETNQUWUVFEXQD-JOTLFIIPSA-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	5.36	ALOGPS
logP	8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	235.81 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	221.71 m³·mol⁻¹	ChemAxon
Polarizability	94.35 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]+	292.062	32859911
AllCCS	[M+H-H2O]+	292.084	32859911
AllCCS	[M+Na]+	291.985	32859911
AllCCS	[M+NH4]+	292.007	32859911
AllCCS	[M-H]-	289.029	32859911
AllCCS	[M+Na-2H]-	296.179	32859911
AllCCS	[M+HCOO]-	304.023	32859911
DeepCCS	[M+H]+	270.852	30932474
DeepCCS	[M-H]-	268.457	30932474
DeepCCS	[M-2H]-	301.725	30932474
DeepCCS	[M+Na]+	276.765	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC	5412.9	Standard polar	33892256
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC	4479.5	Standard non polar	33892256
PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC	5822.1	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-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 10V, Positive-QTOF	splash10-0a4r-1100013490-d385c338b166ccdd8eef	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 20V, Positive-QTOF	splash10-0a4l-3400014900-ce09e7b88c63ace89367	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 40V, Positive-QTOF	splash10-0uem-9831003000-c306bd03e81894eb6441	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 10V, Negative-QTOF	splash10-0a4i-0020000090-adfc0fa2c75194e05646	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 20V, Negative-QTOF	splash10-0pdv-3191035030-a51aa55f1ea2e058dcb5	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 40V, Negative-QTOF	splash10-0w4j-2095032000-593ca0c12eb4fdb922a0	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

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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-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)) (HMDB0275035)

MOL for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

3D MOL for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

3D SDF for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

3D-SDF for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

PDB for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

3D PDB for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

SMILES for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

INCHI for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

Structure for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

3D Structure for HMDB0275035 (PGP(i-14:0/20:3(8Z,11Z,14Z)-2OH(5,6)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra