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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 18:08:39 UTC

Update Date

2022-11-30 19:58:07 UTC

HMDB ID

HMDB0270569

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(TXB2/a-13:0)

Description

PG(TXB2/a-13:0) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PG(TXB2/a-13:0), in particular, consists of one chain of one Thromboxane B2 at the C-1 position and one chain of 10-methyldodecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PG backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309122120082D          

 54 54  0  0  1  0            999 V2000
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 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
 12 40  1  1  0  0  0
 40 41  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  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0270569
     RDKit          3D
PG(TXB2/a-13:0)
125125  0  0  0  0  0  0  0  0999 V2000
   12.7391    5.4687   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    4.0437    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    3.5155    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.2448    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4536    0.9390    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6621    0.5807    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8527    1.2144   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    0.5809    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    0.5696   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    0.5722   -0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9185    0.8179   -1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.0968   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.1736   -3.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -1.5217   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -1.8196   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1607   -3.0547    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -0.7224    0.6673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0206   -0.4990    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -1.6440    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -2.3117    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.9798    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.5741    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.2772   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.8176   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6778    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.5309   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.0803   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -1.0002   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0496   -2.3744   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -2.8540   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -4.4311   -1.7084 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3468   -4.8263   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -4.5106   -3.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -5.4102   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -6.0573   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -6.9082    0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2761   -7.8462    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -5.9654    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -6.7353    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.4736   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.1702    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.3299    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.3892    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -0.7120    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   -0.2730    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402    0.2355    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    1.4440   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686    2.7201    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1199    3.1386    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3006    3.4979    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2917    4.6884   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    4.6324   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6631    4.8375   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5888    6.0753   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    6.1710    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985    5.7145   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8319    5.4715   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    4.1389    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4782   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847    4.2886    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    3.4645    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    2.1510    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771    2.4548    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    0.5787    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1397    0.1623    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900   -0.5255   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6250    0.6181   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    0.5894    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889    0.5592   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    1.3672    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    0.0766   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    1.0949   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -2.0763   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -2.0161   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.9023   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -3.7537    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -0.9014    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.3192    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -0.0342    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -1.9682    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -3.1426    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -1.1871   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -2.8693   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -2.4625    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7486    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.4493   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -2.1941   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.9705   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.0769   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.0845    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -2.4283   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -3.0384   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -5.1167   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -6.7454   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -5.3754   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -7.4226   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -8.7413    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -5.1971    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -5.4937    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254   -7.5784    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    0.8539    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    1.1711    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122120082D          

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  1  2  1  0  0  0  0
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 12 40  1  1  0  0  0
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 50 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0270569

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H71O14P/c1-4-6-13-19-31(41)23-24-36-34(35(43)25-39(46)53-36)20-15-11-12-16-21-37(44)49-28-33(29-51-54(47,48)50-27-32(42)26-40)52-38(45)22-17-10-8-7-9-14-18-30(3)5-2/h11,15,23-24,30-36,39-43,46H,4-10,12-14,16-22,25-29H2,1-3H3,(H,47,48)/b15-11-,24-23+/t30?,31-,32-,33+,34-,35-,36+,39?/m0/s1

> <INCHI_KEY>
QCOABEVYBSSNMO-PESPXPFNSA-N

> <FORMULA>
C39H71O14P

> <MOLECULAR_WEIGHT>
794.957

> <EXACT_MASS>
794.458143964

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.34433892961108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(10-methyldodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
6.112197919666668

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.348689109847971

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890774015993371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
205.55430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(10-methyldodecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0270569
     RDKit          3D
PG(TXB2/a-13:0)
125125  0  0  0  0  0  0  0  0999 V2000
   12.7391    5.4687   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8685    3.5155    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4536    0.9390    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6621    0.5807    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8527    1.2144   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1415   -0.7120    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3402    0.2355    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    1.4440   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686    2.7201    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1199    3.1386    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3006    3.4979    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2917    4.6884   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    4.6324   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6631    4.8375   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5888    6.0753   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    6.1710    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985    5.7145   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8319    5.4715   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    4.1389    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4782   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847    4.2886    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    3.4645    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    2.1510    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771    2.4548    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    0.5787    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1397    0.1623    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900   -0.5255   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5889    0.5592   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5637    1.0949   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -2.0763   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6640   -1.9023   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -3.7537    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -0.9014    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.3192    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -0.0342    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -1.9682    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -3.1426    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -1.1871   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -2.8693   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -2.4625    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7486    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.4493   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -2.1941   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.9705   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.0769   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.0845    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -2.4283   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -3.0384   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -5.1167   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -6.7454   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -5.3754   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -7.4226   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -8.7413    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -5.1971    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -5.4937    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254   -7.5784    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    0.8539    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    1.1711    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891   -1.5830    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -1.0915    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0853   -1.1928    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    0.4117    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4436    0.2631    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3846   -0.6098   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    1.4109   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9631    1.6489   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166    2.6177    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4997    3.5073    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720    2.3354    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8263    3.9712    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1469    3.6752    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6631    2.5849    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2155    5.6488    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6537    5.1685   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866    5.3022   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9880    3.6556   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7982    3.9511   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4496    4.9257   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7125    6.6924   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5127    6.7003   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4625    5.7942   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       8.002  -9.240   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       6.462  -9.240   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.542  -9.240   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   12   41                                                       
CONECT   41   40   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

COMPND    HMDB0270569
HETATM    1  C1  UNL     1      12.739   5.469  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.200   4.044   0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.869   3.515   1.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.434   2.245   1.954  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.454   0.939   1.323  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.662   0.581   0.134  1.00  0.00           C  
HETATM    7  O1  UNL     1      11.853   1.214  -1.044  1.00  0.00           O  
HETATM    8  C7  UNL     1      10.167   0.581   0.492  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.247   0.570  -0.458  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.838   0.572  -0.031  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.919   0.818  -1.007  1.00  0.00           O  
HETATM   12  C10 UNL     1       6.789  -0.097  -2.007  1.00  0.00           C  
HETATM   13  O3  UNL     1       7.678   0.174  -3.075  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.842  -1.522  -1.599  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.576  -1.820  -0.350  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.161  -3.055   0.149  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.455  -0.722   0.667  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.021  -0.499   1.144  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.448  -1.644   1.854  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.369  -2.312   1.505  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.584  -1.980   0.321  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.158  -1.574   0.652  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.450  -1.277  -0.659  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.058  -0.818  -0.365  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.309  -0.678   0.844  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.862  -0.531  -1.348  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.170  -0.080  -1.144  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.016  -1.000  -0.324  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.050  -2.374  -0.914  1.00  0.00           C  
HETATM   30  O7  UNL     1      -1.770  -2.854  -1.069  1.00  0.00           O  
HETATM   31  P1  UNL     1      -1.780  -4.431  -1.708  1.00  0.00           P  
HETATM   32  O8  UNL     1      -0.347  -4.826  -1.955  1.00  0.00           O  
HETATM   33  O9  UNL     1      -2.625  -4.511  -3.148  1.00  0.00           O  
HETATM   34  O10 UNL     1      -2.464  -5.410  -0.494  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.570  -6.057  -1.021  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.177  -6.908   0.080  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.276  -7.846   0.555  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.497  -5.965   1.247  1.00  0.00           C  
HETATM   39  O12 UNL     1      -5.042  -6.735   2.258  1.00  0.00           O  
HETATM   40  O13 UNL     1      -4.327  -0.474  -0.142  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.827  -0.170   1.087  1.00  0.00           C  
HETATM   42  O14 UNL     1      -4.183  -0.330   2.140  1.00  0.00           O  
HETATM   43  C28 UNL     1      -6.226   0.389   1.208  1.00  0.00           C  
HETATM   44  C29 UNL     1      -7.141  -0.712   1.627  1.00  0.00           C  
HETATM   45  C30 UNL     1      -8.544  -0.273   1.808  1.00  0.00           C  
HETATM   46  C31 UNL     1      -9.340   0.236   0.701  1.00  0.00           C  
HETATM   47  C32 UNL     1      -8.988   1.444  -0.058  1.00  0.00           C  
HETATM   48  C33 UNL     1      -8.869   2.720   0.743  1.00  0.00           C  
HETATM   49  C34 UNL     1     -10.120   3.139   1.410  1.00  0.00           C  
HETATM   50  C35 UNL     1     -11.301   3.498   0.619  1.00  0.00           C  
HETATM   51  C36 UNL     1     -11.292   4.688  -0.256  1.00  0.00           C  
HETATM   52  C37 UNL     1     -10.261   4.632  -1.333  1.00  0.00           C  
HETATM   53  C38 UNL     1     -12.663   4.838  -0.950  1.00  0.00           C  
HETATM   54  C39 UNL     1     -12.589   6.075  -1.809  1.00  0.00           C  
HETATM   55  H1  UNL     1      12.308   6.171   0.623  1.00  0.00           H  
HETATM   56  H2  UNL     1      12.298   5.715  -1.100  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.832   5.471  -0.157  1.00  0.00           H  
HETATM   58  H4  UNL     1      11.132   4.139   0.334  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.543   3.478  -0.686  1.00  0.00           H  
HETATM   60  H6  UNL     1      12.785   4.289   2.269  1.00  0.00           H  
HETATM   61  H7  UNL     1      13.999   3.464   1.261  1.00  0.00           H  
HETATM   62  H8  UNL     1      12.993   2.151   2.986  1.00  0.00           H  
HETATM   63  H9  UNL     1      11.377   2.455   2.401  1.00  0.00           H  
HETATM   64  H10 UNL     1      13.525   0.579   1.126  1.00  0.00           H  
HETATM   65  H11 UNL     1      12.140   0.162   2.124  1.00  0.00           H  
HETATM   66  H12 UNL     1      11.890  -0.526  -0.066  1.00  0.00           H  
HETATM   67  H13 UNL     1      11.625   0.618  -1.805  1.00  0.00           H  
HETATM   68  H14 UNL     1       9.922   0.589   1.546  1.00  0.00           H  
HETATM   69  H15 UNL     1       9.589   0.559  -1.481  1.00  0.00           H  
HETATM   70  H16 UNL     1       7.699   1.367   0.746  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.768   0.077  -2.465  1.00  0.00           H  
HETATM   72  H18 UNL     1       7.564   1.095  -3.396  1.00  0.00           H  
HETATM   73  H19 UNL     1       7.377  -2.076  -2.430  1.00  0.00           H  
HETATM   74  H20 UNL     1       5.826  -2.016  -1.601  1.00  0.00           H  
HETATM   75  H21 UNL     1       8.664  -1.902  -0.591  1.00  0.00           H  
HETATM   76  H22 UNL     1       7.860  -3.754   0.006  1.00  0.00           H  
HETATM   77  H23 UNL     1       8.092  -0.901   1.561  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.119   0.319   1.939  1.00  0.00           H  
HETATM   79  H25 UNL     1       5.404  -0.034   0.375  1.00  0.00           H  
HETATM   80  H26 UNL     1       5.980  -1.968   2.765  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.051  -3.143   2.122  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.988  -1.187  -0.322  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.473  -2.869  -0.376  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.667  -2.462   1.121  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.089  -0.749   1.361  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.940  -0.449  -1.190  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.358  -2.194  -1.271  1.00  0.00           H  
HETATM   88  H34 UNL     1      -2.176   0.970  -0.717  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.614   0.077  -2.173  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.581  -1.085   0.687  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.649  -2.428  -1.848  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.556  -3.038  -0.152  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.236  -5.117  -3.826  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.211  -6.745  -1.825  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.318  -5.375  -1.459  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.093  -7.423  -0.251  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.554  -8.741   0.245  1.00  0.00           H  
HETATM   98  H44 UNL     1      -5.198  -5.197   0.873  1.00  0.00           H  
HETATM   99  H45 UNL     1      -3.539  -5.494   1.538  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.525  -7.578   2.307  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.426   0.854   0.260  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.199   1.171   2.004  1.00  0.00           H  
HETATM  103  H49 UNL     1      -7.089  -1.583   0.907  1.00  0.00           H  
HETATM  104  H50 UNL     1      -6.787  -1.091   2.633  1.00  0.00           H  
HETATM  105  H51 UNL     1      -9.085  -1.193   2.247  1.00  0.00           H  
HETATM  106  H52 UNL     1      -8.548   0.412   2.714  1.00  0.00           H  
HETATM  107  H53 UNL     1     -10.444   0.263   1.017  1.00  0.00           H  
HETATM  108  H54 UNL     1      -9.385  -0.610  -0.078  1.00  0.00           H  
HETATM  109  H55 UNL     1      -8.243   1.411  -0.831  1.00  0.00           H  
HETATM  110  H56 UNL     1      -9.963   1.649  -0.680  1.00  0.00           H  
HETATM  111  H57 UNL     1      -8.017   2.618   1.501  1.00  0.00           H  
HETATM  112  H58 UNL     1      -8.500   3.507   0.076  1.00  0.00           H  
HETATM  113  H59 UNL     1     -10.472   2.335   2.149  1.00  0.00           H  
HETATM  114  H60 UNL     1      -9.826   3.971   2.142  1.00  0.00           H  
HETATM  115  H61 UNL     1     -12.147   3.675   1.373  1.00  0.00           H  
HETATM  116  H62 UNL     1     -11.663   2.585   0.064  1.00  0.00           H  
HETATM  117  H63 UNL     1     -11.216   5.649   0.333  1.00  0.00           H  
HETATM  118  H64 UNL     1     -10.654   5.169  -2.277  1.00  0.00           H  
HETATM  119  H65 UNL     1      -9.387   5.302  -1.074  1.00  0.00           H  
HETATM  120  H66 UNL     1      -9.988   3.656  -1.714  1.00  0.00           H  
HETATM  121  H67 UNL     1     -12.798   3.951  -1.618  1.00  0.00           H  
HETATM  122  H68 UNL     1     -13.450   4.926  -0.194  1.00  0.00           H  
HETATM  123  H69 UNL     1     -11.712   6.692  -1.525  1.00  0.00           H  
HETATM  124  H70 UNL     1     -13.513   6.700  -1.703  1.00  0.00           H  
HETATM  125  H71 UNL     1     -12.462   5.794  -2.887  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    8   66
CONECT    7   67
CONECT    8    9    9   68
CONECT    9   10   69
CONECT   10   11   17   70
CONECT   11   12
CONECT   12   13   14   71
CONECT   13   72
CONECT   14   15   73   74
CONECT   15   16   17   75
CONECT   16   76
CONECT   17   18   77
CONECT   18   19   78   79
CONECT   19   20   20   80
CONECT   20   21   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   86   87
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   88   89
CONECT   28   29   40   90
CONECT   29   30   91   92
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   93
CONECT   34   35
CONECT   35   36   94   95
CONECT   36   37   38   96
CONECT   37   97
CONECT   38   39   98   99
CONECT   39  100
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  101  102
CONECT   44   45  103  104
CONECT   45   46  105  106
CONECT   46   47  107  108
CONECT   47   48  109  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51  115  116
CONECT   51   52   53  117
CONECT   52  118  119  120
CONECT   53   54  121  122
CONECT   54  123  124  125
END

HMDB0270569
     RDKit          3D
PG(TXB2/a-13:0)
125125  0  0  0  0  0  0  0  0999 V2000
   12.7391    5.4687   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    4.0437    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    3.5155    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.2448    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4536    0.9390    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6621    0.5807    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8527    1.2144   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    0.5809    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    0.5696   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    0.5722   -0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9185    0.8179   -1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.0968   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.1736   -3.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -1.5217   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -1.8196   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1607   -3.0547    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -0.7224    0.6673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0206   -0.4990    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -1.6440    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -2.3117    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.9798    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.5741    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.2772   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.8176   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6778    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.5309   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.0803   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -1.0002   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0496   -2.3744   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -2.8540   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -4.4311   -1.7084 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3468   -4.8263   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -4.5106   -3.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -5.4102   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -6.0573   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -6.9082    0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2761   -7.8462    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -5.9654    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -6.7353    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.4736   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.1702    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.3299    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.3892    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -0.7120    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   -0.2730    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402    0.2355    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    1.4440   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686    2.7201    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1199    3.1386    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3006    3.4979    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2917    4.6884   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    4.6324   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6631    4.8375   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5888    6.0753   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    6.1710    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985    5.7145   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8319    5.4715   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    4.1389    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4782   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847    4.2886    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994    3.4645    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    2.1510    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771    2.4548    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    0.5787    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1397    0.1623    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900   -0.5255   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(10-methyldodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinate	Generator

Chemical Formula

C₃₉H₇₁O₁₄P

Average Molecular Weight

794.957

Monoisotopic Molecular Weight

794.458143964

IUPAC Name

[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(10-methyldodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

Traditional Name

(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(10-methyldodecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C39H71O14P/c1-4-6-13-19-31(41)23-24-36-34(35(43)25-39(46)53-36)20-15-11-12-16-21-37(44)49-28-33(29-51-54(47,48)50-27-32(42)26-40)52-38(45)22-17-10-8-7-9-14-18-30(3)5-2/h11,15,23-24,30-36,39-43,46H,4-10,12-14,16-22,25-29H2,1-3H3,(H,47,48)/b15-11-,24-23+/t30?,31-,32-,33+,34-,35-,36+,39?/m0/s1

InChI Key

QCOABEVYBSSNMO-PESPXPFNSA-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	4.19	ALOGPS
logP	6.11	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	205.55 m³·mol⁻¹	ChemAxon
Polarizability	87.34 Å³	ChemAxon
Number of Rings	1	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]+	280.89	32859911
AllCCS	[M+H-H2O]+	280.877	32859911
AllCCS	[M+Na]+	280.849	32859911
AllCCS	[M+NH4]+	280.863	32859911
AllCCS	[M-H]-	276.609	32859911
AllCCS	[M+Na-2H]-	282.833	32859911
AllCCS	[M+HCOO]-	289.71	32859911
DeepCCS	[M+H]+	263.382	30932474
DeepCCS	[M-H]-	261.659	30932474
DeepCCS	[M-2H]-	295.922	30932474
DeepCCS	[M+Na]+	269.784	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(TXB2/a-13:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC	4943.6	Standard polar	33892256
PG(TXB2/a-13:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC	4510.2	Standard non polar	33892256
PG(TXB2/a-13:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC	5575.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(TXB2/a-13:0) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(TXB2/a-13:0) 10V, Negative-QTOF	splash10-0006-0000000900-215adce6e3522a402598	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(TXB2/a-13:0) 20V, Negative-QTOF	splash10-0296-0179230700-e7318d7f8b5d3ac1e859	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(TXB2/a-13:0) 40V, Negative-QTOF	splash10-0296-0279230700-8bc67a9ecb7f30b34bf5	2021-09-28	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for PG(TXB2/a-13:0) (HMDB0270569)

MOL for HMDB0270569 (PG(TXB2/a-13:0))

3D MOL for HMDB0270569 (PG(TXB2/a-13:0))

3D SDF for HMDB0270569 (PG(TXB2/a-13:0))

3D-SDF for HMDB0270569 (PG(TXB2/a-13:0))

PDB for HMDB0270569 (PG(TXB2/a-13:0))

3D PDB for HMDB0270569 (PG(TXB2/a-13:0))

SMILES for HMDB0270569 (PG(TXB2/a-13:0))

INCHI for HMDB0270569 (PG(TXB2/a-13:0))

Structure for HMDB0270569 (PG(TXB2/a-13:0))

3D Structure for HMDB0270569 (PG(TXB2/a-13:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra