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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 22:15:25 UTC

Update Date

2022-11-30 19:59:04 UTC

HMDB ID

HMDB0272791

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))

Description

PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 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(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)), in particular, consists of one chain of one 9Z-octadecenoyl at the C-1 position and one chain of Protectin DX 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(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
  Mrv1652309132100152D          

 65 64  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
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3347    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7630    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1583    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5865   -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
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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  1  0  0  0  0  0  0  0  0  0
  -15.2680    0.4166    0.0000 O   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
  -17.5212   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2354   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9495   -0.3549    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 41  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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0272791
     RDKit          3D
PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
141140  0  0  0  0  0  0  0  0999 V2000
   -1.4212   -3.6996    6.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.2479    6.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.5294    4.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.2792    4.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.4742    5.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.7153    5.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500    1.4986    7.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.2627    5.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.0195    5.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    0.4680    5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2290    5.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.6351    5.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    3.3597    5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    4.7810    4.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2613    5.1378    4.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    5.2955    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    4.6736    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    3.9909    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    3.7751    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    4.3169    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    3.5614    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.1308    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3341    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.4524   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.0210   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    0.9687   -1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.1604   -2.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4541   -0.0221   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.0931   -2.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.8530   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.5965   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -2.9703   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -3.9001   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -4.9820    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -6.0622    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -5.9132    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.5849    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -4.5353   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -4.3949   -1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -4.5501   -3.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -4.8793   -2.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -3.8355   -3.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -3.6694   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -2.6357   -5.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -2.4406   -7.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -1.9709   -7.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -0.6388   -6.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.3188   -7.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    2.2670   -3.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.7100   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    2.6537   -5.7152 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2736    1.9225   -7.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    4.1742   -5.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.6836   -5.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    3.1565   -4.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    3.1136   -4.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1618    3.8927   -5.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    3.3562   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    4.6506   -2.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    4.7880   -0.9546 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9526    3.4079   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    5.5011   -1.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    5.7244    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.1115    7.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.5384    5.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -4.7763    6.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.7423    7.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -4.2021    6.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -3.0551    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.7902    3.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -0.9534    6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.0004    5.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.2707    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    1.0045    7.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -0.7922    6.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    2.0439    5.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -0.6229    6.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    0.7504    5.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    3.1520    5.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    2.7917    5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148    5.3386    5.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9091    4.9030    5.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205    6.3899    3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    5.3796    4.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215    4.7675    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248    3.5812    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    4.1403    3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    2.6538    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4501    2.0443    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.6552    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.7568   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2836    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    1.6302   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    0.2473   -3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.3161   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.5778    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -3.5895   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -3.3093   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -4.3616   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -4.5642    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -5.4912   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -6.8961    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -6.6787   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -6.9494    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -5.2930    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -6.6039   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -5.6904    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -4.4408   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -3.5297   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -4.1524   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -4.4203   -4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -5.1728   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -5.8418   -3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.8606   -2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -4.1727   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.2957   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -4.6334   -5.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540   -1.6648   -5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -2.9473   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -3.4181   -7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.7334   -7.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.7055   -7.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.9311   -8.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.1455   -7.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -0.8263   -5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.7772   -7.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.8189   -6.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -0.5764   -8.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    2.3583   -4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    3.2143   -3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    4.8413   -5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.6560   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    4.2470   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.0340   -4.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    3.5497   -5.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    3.1134   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.6036   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
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 26 27  1  0
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 42 43  1  0
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 45 46  1  0
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 47 48  1  0
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 51 54  1  0
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 55 56  1  0
 56 57  1  0
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 33101  1  0
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 39112  1  0
 40113  1  0
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 49132  1  0
 53133  1  0
 55134  1  0
 55135  1  0
 56136  1  6
 57137  1  0
 58138  1  0
 58139  1  0
 62140  1  0
 63141  1  0
M  END

PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
  Mrv1652309132100152D          

 65 64  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
    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
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   -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
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  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3347    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -6.4768   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1583    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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  1  0  0  0  0  0  0  0  0  0
  -15.2680    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.5212   -0.3549    0.0000 C   0  0  0  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
  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 41  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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0272791

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35-45(50)57-39-44(40-60-63(55,56)59-38-43(49)37-58-62(52,53)54)61-46(51)36-30-22-19-18-20-26-32-42(48)34-28-24-23-27-33-41(47)31-25-6-4-2/h6,12-13,19-20,22-28,33-34,41-44,47-49H,3-5,7-11,14-18,21,29-32,35-40H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-12-,22-19-,24-23-,25-6-,26-20-,33-27+,34-28+/t41-,42+,43-,44+/m0/s1

> <INCHI_KEY>
DXPPSABMCAXNOQ-MLWZHHJCSA-N

> <FORMULA>
C46H78O15P2

> <MOLECULAR_WEIGHT>
933.063

> <EXACT_MASS>
932.481595808

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.39923805789934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
9.374961077333333

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0404010303051345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3556280237119767

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3083905555316933

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999997

> <JCHEM_REFRACTIVITY>
253.83700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0272791
     RDKit          3D
PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
141140  0  0  0  0  0  0  0  0999 V2000
   -1.4212   -3.6996    6.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.2479    6.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.5294    4.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.2792    4.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.4742    5.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.7153    5.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500    1.4986    7.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.2627    5.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.0195    5.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    0.4680    5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2290    5.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.6351    5.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    3.3597    5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1973    3.9909    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    3.7751    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    4.3169    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    3.5614    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.1308    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3341    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.4524   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8874    1.1604   -2.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4541   -0.0221   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.0931   -2.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.8530   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.5965   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -2.9703   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -3.9001   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -4.9820    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -6.0622    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -5.9132    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.5849    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -4.5353   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0908   -0.3188   -7.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2019    3.3562   -2.9372 C   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(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.806   0.743   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       7.473   1.513   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       8.242   2.848   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.702   0.180   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.293   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.626   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.959   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.292   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.625   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.958   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -31.291   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.090  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.296  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -18.962   0.778   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -28.500   0.778   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -32.706  -0.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -34.039  -1.433   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -35.372  -0.662   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   41                                                       
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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   21   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   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   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

COMPND    HMDB0272791
HETATM    1  C1  UNL     1      -1.421  -3.700   6.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.044  -3.248   6.123  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.157  -2.529   4.868  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.541  -1.279   4.778  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.895  -0.474   5.938  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.063   0.715   5.969  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.250   1.499   7.070  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.456   0.263   5.993  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.525   1.020   5.783  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.867   0.468   5.830  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.901   1.229   5.621  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.857   2.635   5.335  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.955   3.360   5.122  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.990   4.781   4.831  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.261   5.138   4.339  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.000   5.296   3.829  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.156   4.674   2.506  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.197   3.991   1.911  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.852   3.775   2.513  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.751   4.317   1.710  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.759   3.561   1.278  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.552   2.131   1.485  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.417   1.334   0.194  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.608   1.452  -0.643  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.612   2.021  -0.153  1.00  0.00           O  
HETATM   26  O4  UNL     1      -1.681   0.969  -1.959  1.00  0.00           O  
HETATM   27  C23 UNL     1      -2.887   1.160  -2.646  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.454  -0.022  -3.311  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.635  -1.093  -2.432  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.667  -1.853  -1.839  1.00  0.00           C  
HETATM   31  O6  UNL     1      -1.452  -1.597  -2.102  1.00  0.00           O  
HETATM   32  C26 UNL     1      -2.965  -2.970  -0.907  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.735  -3.900  -0.817  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.026  -4.982   0.125  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.087  -6.062   0.405  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.264  -5.913   0.892  1.00  0.00           C  
HETATM   37  C31 UNL     1       1.498  -5.585   0.264  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.002  -4.535  -0.576  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.556  -4.395  -1.955  1.00  0.00           C  
HETATM   40  C34 UNL     1       2.384  -4.550  -3.002  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.806  -4.879  -2.881  1.00  0.00           C  
HETATM   42  C36 UNL     1       4.736  -3.836  -3.489  1.00  0.00           C  
HETATM   43  C37 UNL     1       4.485  -3.669  -4.973  1.00  0.00           C  
HETATM   44  C38 UNL     1       5.434  -2.636  -5.536  1.00  0.00           C  
HETATM   45  C39 UNL     1       5.241  -2.441  -7.007  1.00  0.00           C  
HETATM   46  C40 UNL     1       3.878  -1.971  -7.408  1.00  0.00           C  
HETATM   47  C41 UNL     1       3.489  -0.639  -6.796  1.00  0.00           C  
HETATM   48  C42 UNL     1       2.091  -0.319  -7.321  1.00  0.00           C  
HETATM   49  C43 UNL     1      -2.576   2.267  -3.726  1.00  0.00           C  
HETATM   50  O7  UNL     1      -1.560   1.710  -4.469  1.00  0.00           O  
HETATM   51  P1  UNL     1      -0.975   2.654  -5.715  1.00  0.00           P  
HETATM   52  O8  UNL     1      -1.274   1.923  -7.017  1.00  0.00           O  
HETATM   53  O9  UNL     1      -1.647   4.174  -5.819  1.00  0.00           O  
HETATM   54  O10 UNL     1       0.701   2.684  -5.560  1.00  0.00           O  
HETATM   55  C44 UNL     1       1.116   3.157  -4.319  1.00  0.00           C  
HETATM   56  C45 UNL     1       2.621   3.114  -4.308  1.00  0.00           C  
HETATM   57  O11 UNL     1       3.162   3.893  -5.298  1.00  0.00           O  
HETATM   58  C46 UNL     1       3.202   3.356  -2.937  1.00  0.00           C  
HETATM   59  O12 UNL     1       3.048   4.651  -2.491  1.00  0.00           O  
HETATM   60  P2  UNL     1       3.733   4.788  -0.955  1.00  0.00           P  
HETATM   61  O13 UNL     1       3.953   3.408  -0.332  1.00  0.00           O  
HETATM   62  O14 UNL     1       5.256   5.501  -1.116  1.00  0.00           O  
HETATM   63  O15 UNL     1       2.765   5.724   0.072  1.00  0.00           O  
HETATM   64  H1  UNL     1      -1.936  -3.112   7.039  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.981  -3.538   5.323  1.00  0.00           H  
HETATM   66  H3  UNL     1      -1.465  -4.776   6.523  1.00  0.00           H  
HETATM   67  H4  UNL     1       0.282  -2.742   7.046  1.00  0.00           H  
HETATM   68  H5  UNL     1       0.652  -4.202   6.024  1.00  0.00           H  
HETATM   69  H6  UNL     1      -0.090  -3.055   3.922  1.00  0.00           H  
HETATM   70  H7  UNL     1       0.603  -0.790   3.790  1.00  0.00           H  
HETATM   71  H8  UNL     1       0.980  -0.953   6.899  1.00  0.00           H  
HETATM   72  H9  UNL     1       1.906  -0.000   5.740  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.121   1.271   5.009  1.00  0.00           H  
HETATM   74  H11 UNL     1       0.105   1.004   7.894  1.00  0.00           H  
HETATM   75  H12 UNL     1      -1.640  -0.792   6.200  1.00  0.00           H  
HETATM   76  H13 UNL     1      -2.365   2.044   5.579  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.997  -0.623   6.049  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.890   0.750   5.673  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.919   3.152   5.291  1.00  0.00           H  
HETATM   80  H17 UNL     1      -6.900   2.792   5.180  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.915   5.339   5.808  1.00  0.00           H  
HETATM   82  H19 UNL     1      -7.909   4.903   5.035  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.321   6.390   3.663  1.00  0.00           H  
HETATM   84  H21 UNL     1      -3.987   5.380   4.198  1.00  0.00           H  
HETATM   85  H22 UNL     1      -6.121   4.768   1.951  1.00  0.00           H  
HETATM   86  H23 UNL     1      -4.425   3.581   0.930  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.729   4.140   3.530  1.00  0.00           H  
HETATM   88  H25 UNL     1      -2.780   2.654   2.608  1.00  0.00           H  
HETATM   89  H26 UNL     1      -1.747   5.401   1.454  1.00  0.00           H  
HETATM   90  H27 UNL     1      -0.003   4.137   0.680  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.450   2.044   2.026  1.00  0.00           H  
HETATM   92  H29 UNL     1      -1.259   1.655   2.143  1.00  0.00           H  
HETATM   93  H30 UNL     1       0.466   1.757  -0.365  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.118   0.284   0.405  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.623   1.630  -1.944  1.00  0.00           H  
HETATM   96  H33 UNL     1      -4.508   0.247  -3.654  1.00  0.00           H  
HETATM   97  H34 UNL     1      -2.857  -0.316  -4.212  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.207  -2.578   0.091  1.00  0.00           H  
HETATM   99  H36 UNL     1      -3.815  -3.590  -1.243  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.841  -3.309  -0.607  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.620  -4.362  -1.837  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.479  -4.564   1.097  1.00  0.00           H  
HETATM  103  H40 UNL     1      -2.982  -5.491  -0.302  1.00  0.00           H  
HETATM  104  H41 UNL     1      -1.656  -6.896   1.011  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.989  -6.679  -0.590  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.487  -6.949   1.451  1.00  0.00           H  
HETATM  107  H44 UNL     1       0.197  -5.293   1.921  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.856  -6.604  -0.278  1.00  0.00           H  
HETATM  109  H46 UNL     1       2.358  -5.690   1.118  1.00  0.00           H  
HETATM  110  H47 UNL     1       3.113  -4.441  -0.461  1.00  0.00           H  
HETATM  111  H48 UNL     1       1.647  -3.530  -0.073  1.00  0.00           H  
HETATM  112  H49 UNL     1       0.562  -4.152  -2.220  1.00  0.00           H  
HETATM  113  H50 UNL     1       1.963  -4.420  -4.013  1.00  0.00           H  
HETATM  114  H51 UNL     1       4.117  -5.173  -1.871  1.00  0.00           H  
HETATM  115  H52 UNL     1       4.031  -5.842  -3.484  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.567  -2.861  -2.992  1.00  0.00           H  
HETATM  117  H54 UNL     1       5.783  -4.173  -3.348  1.00  0.00           H  
HETATM  118  H55 UNL     1       3.456  -3.296  -5.149  1.00  0.00           H  
HETATM  119  H56 UNL     1       4.694  -4.633  -5.463  1.00  0.00           H  
HETATM  120  H57 UNL     1       5.254  -1.665  -5.020  1.00  0.00           H  
HETATM  121  H58 UNL     1       6.495  -2.947  -5.321  1.00  0.00           H  
HETATM  122  H59 UNL     1       5.402  -3.418  -7.529  1.00  0.00           H  
HETATM  123  H60 UNL     1       5.986  -1.733  -7.444  1.00  0.00           H  
HETATM  124  H61 UNL     1       3.142  -2.705  -7.064  1.00  0.00           H  
HETATM  125  H62 UNL     1       3.777  -1.931  -8.524  1.00  0.00           H  
HETATM  126  H63 UNL     1       4.213   0.145  -7.014  1.00  0.00           H  
HETATM  127  H64 UNL     1       3.371  -0.826  -5.704  1.00  0.00           H  
HETATM  128  H65 UNL     1       1.898   0.777  -7.266  1.00  0.00           H  
HETATM  129  H66 UNL     1       1.294  -0.819  -6.748  1.00  0.00           H  
HETATM  130  H67 UNL     1       2.044  -0.576  -8.414  1.00  0.00           H  
HETATM  131  H68 UNL     1      -3.474   2.358  -4.362  1.00  0.00           H  
HETATM  132  H69 UNL     1      -2.368   3.214  -3.239  1.00  0.00           H  
HETATM  133  H70 UNL     1      -0.917   4.841  -5.917  1.00  0.00           H  
HETATM  134  H71 UNL     1       0.653   2.656  -3.474  1.00  0.00           H  
HETATM  135  H72 UNL     1       0.839   4.247  -4.269  1.00  0.00           H  
HETATM  136  H73 UNL     1       2.878   2.034  -4.544  1.00  0.00           H  
HETATM  137  H74 UNL     1       4.077   3.550  -5.481  1.00  0.00           H  
HETATM  138  H75 UNL     1       4.283   3.113  -2.990  1.00  0.00           H  
HETATM  139  H76 UNL     1       2.779   2.604  -2.227  1.00  0.00           H  
HETATM  140  H77 UNL     1       5.919   4.777  -1.207  1.00  0.00           H  
HETATM  141  H78 UNL     1       2.870   6.682  -0.172  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   69
CONECT    4    5   70
CONECT    5    6   71   72
CONECT    6    7    8   73
CONECT    7   74
CONECT    8    9    9   75
CONECT    9   10   76
CONECT   10   11   11   77
CONECT   11   12   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   16   81
CONECT   15   82
CONECT   16   17   83   84
CONECT   17   18   18   85
CONECT   18   19   86
CONECT   19   20   87   88
CONECT   20   21   21   89
CONECT   21   22   90
CONECT   22   23   91   92
CONECT   23   24   93   94
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   49   95
CONECT   28   29   96   97
CONECT   29   30
CONECT   30   31   31   32
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   40  112
CONECT   40   41  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48  128  129  130
CONECT   49   50  131  132
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  133
CONECT   54   55
CONECT   55   56  134  135
CONECT   56   57   58  136
CONECT   57  137
CONECT   58   59  138  139
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  140
CONECT   63  141
END

HMDB0272791
     RDKit          3D
PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17))
141140  0  0  0  0  0  0  0  0999 V2000
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    0.0435   -3.2479    6.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.5294    4.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.2792    4.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.4742    5.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.7153    5.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500    1.4986    7.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.2627    5.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.0195    5.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    0.4680    5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2290    5.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.6351    5.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    3.3597    5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    4.7810    4.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2613    5.1378    4.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    5.2955    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    4.6736    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    3.9909    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    3.7751    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    4.3169    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    3.5614    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.1308    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3341    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.4524   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6807    0.9687   -1.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.1604   -2.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4541   -0.0221   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.0931   -2.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.8530   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.5965   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -2.9703   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -3.9001   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -4.9820    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -6.0622    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -5.9132    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.5849    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -4.5353   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -4.3949   -1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -4.5501   -3.0022 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)-3-({[(2R)-2-{[(4Z,7Z,10R,11E,13Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate	Generator

Chemical Formula

C₄₆H₇₈O₁₅P₂

Average Molecular Weight

933.063

Monoisotopic Molecular Weight

932.481595808

IUPAC Name

[(2S)-3-({[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

Traditional Name

(2S)-3-{[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]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)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CC

InChI Identifier

InChI=1S/C46H78O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35-45(50)57-39-44(40-60-63(55,56)59-38-43(49)37-58-62(52,53)54)61-46(51)36-30-22-19-18-20-26-32-42(48)34-28-24-23-27-33-41(47)31-25-6-4-2/h6,12-13,19-20,22-28,33-34,41-44,47-49H,3-5,7-11,14-18,21,29-32,35-40H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-12-,22-19-,24-23-,25-6-,26-20-,33-27+,34-28+/t41-,42+,43-,44+/m0/s1

InChI Key

DXPPSABMCAXNOQ-MLWZHHJCSA-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	6.43	ALOGPS
logP	9.37	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	43	ChemAxon
Refractivity	253.84 m³·mol⁻¹	ChemAxon
Polarizability	102.4 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]+	307.273	32859911
AllCCS	[M+H-H2O]+	307.396	32859911
AllCCS	[M+Na]+	307.078	32859911
AllCCS	[M+NH4]+	307.126	32859911
AllCCS	[M-H]-	309.416	32859911
AllCCS	[M+Na-2H]-	316.786	32859911
AllCCS	[M+HCOO]-	324.817	32859911
DeepCCS	[M+H]+	290.28	30932474
DeepCCS	[M-H]-	287.884	30932474
DeepCCS	[M-2H]-	320.767	30932474
DeepCCS	[M+Na]+	296.193	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 10V, Positive-QTOF	splash10-014j-0000002095-effe22cb5db83ff3a2e9	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 20V, Positive-QTOF	splash10-014i-1100002590-975934f9193dd197737d	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 40V, Positive-QTOF	splash10-0udi-2597115740-0a8c70c8005221a97250	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 10V, Negative-QTOF	splash10-001i-0010000009-a511634a17b749ea140d	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 20V, Negative-QTOF	splash10-01q9-3190016104-74a4b5bb6e4ebc23a34b	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) 40V, Negative-QTOF	splash10-0k9t-3091133000-683c1ed04083ca0adea7	2021-10-18	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(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) (HMDB0272791)

MOL for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D MOL for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D SDF for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D-SDF for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

PDB for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D PDB for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

SMILES for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

INCHI for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

Structure for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

3D Structure for HMDB0272791 (PGP(18:1(9Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra