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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 18:16:28 UTC

Update Date

2022-11-30 19:58:09 UTC

HMDB ID

HMDB0270650

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))

Description

PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) 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(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)), in particular, consists of one chain of one 12-methyltetradecanoyl at the C-1 position and one chain of 15-Hydroxyeicosatetraenoyl 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

PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))
  Mrv1652309122120162D          

 55 54  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
    3.2885    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8397    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2680   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9821   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  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 12  1  0  0  0  0
  8 11  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 14  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0270650
     RDKit          3D
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -6.5936    1.8781    5.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.0529    4.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    1.6001    2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    1.5654    2.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.9810    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    1.1144    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5881    1.6386   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.8057    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.4536    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533   -0.6485   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316   -1.8254   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -3.0989   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739   -3.9533   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -4.3732   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -4.0800   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -3.4140   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.8830   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -5.1393   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.8979   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -4.2900   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -4.0942   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -4.4323   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -3.5644   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -3.4096   -1.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1521   -1.9988   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.0713   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1344    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -2.0395    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.1223    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4522    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.4125    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.8433    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.8047    1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    4.2449    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    5.1740    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    5.2063    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    6.2009   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    5.8685   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    4.4978   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    4.3713   -3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    4.2862   -3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    2.9469   -3.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -4.3557   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -4.1403   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -5.1203   -1.7115 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6873   -6.4144   -2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -5.5845   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   -4.4366   -2.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -3.1604   -3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -2.6512   -3.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1587   -1.3611   -4.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -2.5879   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4791   -1.7665   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    2.9625    5.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    1.6415    6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.4940    5.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.0264    4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950    1.0185    4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    1.1009    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    2.6599    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    0.5085    3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    2.1179    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    1.9906    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    3.0411    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.1113    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    1.5049   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.6505   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203   -1.2136    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1352    0.2529   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475   -1.8421   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -2.8664    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -3.6543    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2983   -4.2386   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533   -5.0129   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -5.0617   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -3.5257   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -2.4528   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -3.3130   -3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -5.7975   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -5.7359   -3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -4.2007   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -5.8222   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -4.9532   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -3.3153   -3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -3.7494   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -1.6806   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -1.9612   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.1234    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.8127    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.4963    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -1.5153    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.2648    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.0708    3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    1.9464    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.2404    3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.8300    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    2.6801    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    4.4611    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    4.3489    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    6.1897    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.8017    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    5.5455    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    4.2129   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    7.1826   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    6.3515   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    6.6470   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    5.8882   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    3.7199   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    3.2872   -3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    4.8155   -4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    4.7931   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1233   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    4.3127   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    2.3770   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    2.3556   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.0198   -4.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -5.3986   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -4.0247   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525   -4.7932    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -3.0716   -3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355   -2.4599   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   -3.2609   -4.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749   -1.3425   -5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5195   -2.2589   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592   -3.6177   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -0.8098   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  1
  7 66  1  0
  8 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 24 85  1  1
 25 86  1  0
 25 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 47119  1  0
 49120  1  0
 49121  1  0
 50122  1  6
 51123  1  0
 52124  1  0
 52125  1  0
 53126  1  0
M  END

PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))
  Mrv1652309122120162D          

 55 54  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
    3.2885    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8397    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2680   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9821   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  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 12  1  0  0  0  0
  8 11  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 14  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0270650

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H73O11P/c1-4-6-22-28-37(43)29-24-19-15-10-8-7-9-11-17-21-26-31-41(46)52-39(35-51-53(47,48)50-33-38(44)32-42)34-49-40(45)30-25-20-16-13-12-14-18-23-27-36(3)5-2/h7-8,11,15,17,19,24,29,36-39,42-44H,4-6,9-10,12-14,16,18,20-23,25-28,30-35H2,1-3H3,(H,47,48)/b8-7-,17-11-,19-15-,29-24+/t36?,37-,38-,39+/m0/s1

> <INCHI_KEY>
VWVNREKAMNTNIV-URQVPZOHSA-N

> <FORMULA>
C41H73O11P

> <MOLECULAR_WEIGHT>
772.998

> <EXACT_MASS>
772.489050169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.66472094972693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(12-methyltetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.434710252000002

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890922017362433

> <JCHEM_PKA_STRONGEST_BASIC>
-1.576115794406368

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
215.0414

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(12-methyltetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0270650
     RDKit          3D
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -6.5936    1.8781    5.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.0529    4.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    1.6001    2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    1.5654    2.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.9810    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    1.1144    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5881    1.6386   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.8057    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.4536    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533   -0.6485   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316   -1.8254   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -3.0989   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739   -3.9533   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -4.3732   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -4.0800   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -3.4140   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.8830   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -5.1393   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.8979   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -4.2900   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -4.0942   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -4.4323   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -3.5644   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -3.4096   -1.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1521   -1.9988   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.0713   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1344    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -2.0395    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.1223    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4522    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.4125    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.8433    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.8047    1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    4.2449    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    5.1740    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5538   -5.8222   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4356   -3.7494   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5679   -0.4963    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0263    2.8300    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9713    4.3489    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    6.1897    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3343    7.1826   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    6.3515   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1425    5.8882   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    3.7199   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    3.2872   -3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    4.8155   -4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    4.7931   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1233   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    4.3127   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    2.3770   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    2.3556   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3266   -3.0716   -3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6749   -1.3425   -5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5195   -2.2589   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592   -3.6177   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -0.8098   -2.0820 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    MOLECULE: PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.419  -0.103   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.752   0.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -25.834   0.778   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -32.499  -1.433   0.000  0.00  0.00           C+0
CONECT    1   18   13                                                       
CONECT    2   15    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    1   14                                                       
CONECT   14   13   16   17   15                                             
CONECT   15    2   14                                                       
CONECT   16   14                                                            
CONECT   17   14   34                                                       
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   17   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0270650
HETATM    1  C1  UNL     1      -6.594   1.878   5.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.092   1.053   4.291  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.557   1.600   2.945  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.080   1.565   2.998  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.298   1.981   1.822  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.392   1.114   0.619  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.588   1.639  -0.421  1.00  0.00           O  
HETATM    8  C7  UNL     1      -5.731   0.806   0.162  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.207  -0.454   0.055  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.553  -0.649  -0.417  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.132  -1.825  -0.546  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.453  -3.099  -0.207  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.374  -3.953  -1.389  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.239  -4.373  -1.855  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.894  -4.080  -1.306  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.068  -3.414  -2.332  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.923  -3.883  -2.789  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.313  -5.139  -2.335  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.941  -4.898  -1.702  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.045  -4.290  -2.643  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.340  -4.094  -1.916  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.411  -4.432  -0.685  1.00  0.00           O  
HETATM   23  O3  UNL     1       2.470  -3.564  -2.502  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.640  -3.410  -1.751  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.152  -1.999  -1.747  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.235  -1.071  -1.177  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.825  -1.134   0.129  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.244  -2.040   0.872  1.00  0.00           O  
HETATM   29  C24 UNL     1       1.850  -0.122   0.741  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.581  -0.452   2.149  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.618   0.413   2.840  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.812   1.843   3.074  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.892   2.805   1.951  1.00  0.00           C  
HETATM   34  C29 UNL     1       1.052   4.245   2.504  1.00  0.00           C  
HETATM   35  C30 UNL     1       1.128   5.174   1.329  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.095   5.206   0.464  1.00  0.00           C  
HETATM   37  C32 UNL     1       0.067   6.201  -0.689  1.00  0.00           C  
HETATM   38  C33 UNL     1       1.200   5.869  -1.599  1.00  0.00           C  
HETATM   39  C34 UNL     1       1.055   4.498  -2.232  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.200   4.371  -3.057  1.00  0.00           C  
HETATM   41  C36 UNL     1       2.274   4.286  -3.117  1.00  0.00           C  
HETATM   42  C37 UNL     1       2.219   2.947  -3.791  1.00  0.00           C  
HETATM   43  C38 UNL     1       4.751  -4.356  -2.226  1.00  0.00           C  
HETATM   44  O6  UNL     1       5.834  -4.140  -1.402  1.00  0.00           O  
HETATM   45  P1  UNL     1       7.147  -5.120  -1.712  1.00  0.00           P  
HETATM   46  O7  UNL     1       6.687  -6.414  -2.364  1.00  0.00           O  
HETATM   47  O8  UNL     1       7.785  -5.584  -0.185  1.00  0.00           O  
HETATM   48  O9  UNL     1       8.391  -4.437  -2.562  1.00  0.00           O  
HETATM   49  C39 UNL     1       8.198  -3.160  -3.024  1.00  0.00           C  
HETATM   50  C40 UNL     1       9.410  -2.651  -3.785  1.00  0.00           C  
HETATM   51  O10 UNL     1       9.159  -1.361  -4.231  1.00  0.00           O  
HETATM   52  C41 UNL     1      10.626  -2.588  -2.896  1.00  0.00           C  
HETATM   53  O11 UNL     1      10.479  -1.766  -1.805  1.00  0.00           O  
HETATM   54  H1  UNL     1      -6.571   2.963   5.231  1.00  0.00           H  
HETATM   55  H2  UNL     1      -7.223   1.641   6.323  1.00  0.00           H  
HETATM   56  H3  UNL     1      -5.573   1.494   5.708  1.00  0.00           H  
HETATM   57  H4  UNL     1      -6.662   0.026   4.392  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.195   1.019   4.279  1.00  0.00           H  
HETATM   59  H6  UNL     1      -7.087   1.101   2.160  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.953   2.660   2.955  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.782   0.508   3.236  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.784   2.118   3.938  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.203   1.991   2.150  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.537   3.041   1.495  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.904   0.111   0.880  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.638   1.505  -0.116  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.386   1.650  -0.109  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.520  -1.214   0.343  1.00  0.00           H  
HETATM   69  H16 UNL     1      -8.135   0.253  -0.690  1.00  0.00           H  
HETATM   70  H17 UNL     1      -9.148  -1.842  -0.917  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.542  -2.866   0.321  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.179  -3.654   0.503  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.298  -4.239  -1.878  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.253  -5.013  -2.750  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.451  -5.062  -1.063  1.00  0.00           H  
HETATM   76  H23 UNL     1      -4.894  -3.526  -0.346  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.422  -2.453  -2.761  1.00  0.00           H  
HETATM   78  H25 UNL     1      -2.379  -3.313  -3.559  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.905  -5.797  -1.717  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.139  -5.736  -3.301  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.130  -4.201  -0.844  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.554  -5.822  -1.268  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.201  -4.953  -3.496  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.296  -3.315  -3.050  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.436  -3.749  -0.709  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.291  -1.681  -2.810  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.158  -1.961  -1.293  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.929  -0.123   0.165  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.447   0.813   0.676  1.00  0.00           H  
HETATM   90  H37 UNL     1       2.568  -0.496   2.750  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.195  -1.515   2.272  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.384   0.265   2.259  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.375  -0.071   3.867  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.736   1.946   3.752  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.004   2.240   3.784  1.00  0.00           H  
HETATM   96  H43 UNL     1      -0.026   2.830   1.337  1.00  0.00           H  
HETATM   97  H44 UNL     1       1.827   2.680   1.380  1.00  0.00           H  
HETATM   98  H45 UNL     1       0.152   4.461   3.128  1.00  0.00           H  
HETATM   99  H46 UNL     1       1.971   4.349   3.090  1.00  0.00           H  
HETATM  100  H47 UNL     1       1.462   6.190   1.614  1.00  0.00           H  
HETATM  101  H48 UNL     1       1.962   4.802   0.647  1.00  0.00           H  
HETATM  102  H49 UNL     1      -0.984   5.545   1.037  1.00  0.00           H  
HETATM  103  H50 UNL     1      -0.318   4.213  -0.006  1.00  0.00           H  
HETATM  104  H51 UNL     1       0.334   7.183  -0.200  1.00  0.00           H  
HETATM  105  H52 UNL     1      -0.891   6.352  -1.210  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.311   6.647  -2.394  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.142   5.888  -1.030  1.00  0.00           H  
HETATM  108  H55 UNL     1       1.057   3.720  -1.468  1.00  0.00           H  
HETATM  109  H56 UNL     1      -0.407   3.287  -3.193  1.00  0.00           H  
HETATM  110  H57 UNL     1      -0.114   4.815  -4.075  1.00  0.00           H  
HETATM  111  H58 UNL     1      -1.069   4.793  -2.502  1.00  0.00           H  
HETATM  112  H59 UNL     1       2.260   5.123  -3.854  1.00  0.00           H  
HETATM  113  H60 UNL     1       3.198   4.313  -2.490  1.00  0.00           H  
HETATM  114  H61 UNL     1       3.157   2.377  -3.633  1.00  0.00           H  
HETATM  115  H62 UNL     1       1.419   2.356  -3.298  1.00  0.00           H  
HETATM  116  H63 UNL     1       2.009   3.020  -4.881  1.00  0.00           H  
HETATM  117  H64 UNL     1       4.455  -5.399  -2.234  1.00  0.00           H  
HETATM  118  H65 UNL     1       4.970  -4.025  -3.285  1.00  0.00           H  
HETATM  119  H66 UNL     1       8.052  -4.793   0.332  1.00  0.00           H  
HETATM  120  H67 UNL     1       7.327  -3.072  -3.703  1.00  0.00           H  
HETATM  121  H68 UNL     1       8.035  -2.460  -2.196  1.00  0.00           H  
HETATM  122  H69 UNL     1       9.658  -3.261  -4.661  1.00  0.00           H  
HETATM  123  H70 UNL     1       8.675  -1.343  -5.087  1.00  0.00           H  
HETATM  124  H71 UNL     1      11.520  -2.259  -3.454  1.00  0.00           H  
HETATM  125  H72 UNL     1      10.859  -3.618  -2.513  1.00  0.00           H  
HETATM  126  H73 UNL     1      10.324  -0.810  -2.082  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    8   65
CONECT    7   66
CONECT    8    9    9   67
CONECT    9   10   68
CONECT   10   11   11   69
CONECT   11   12   70
CONECT   12   13   71   72
CONECT   13   14   14   73
CONECT   14   15   74
CONECT   15   16   75   76
CONECT   16   17   17   77
CONECT   17   18   78
CONECT   18   19   79   80
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   43   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40   41  108
CONECT   40  109  110  111
CONECT   41   42  112  113
CONECT   42  114  115  116
CONECT   43   44  117  118
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  119
CONECT   48   49
CONECT   49   50  120  121
CONECT   50   51   52  122
CONECT   51  123
CONECT   52   53  124  125
CONECT   53  126
END

HMDB0270650
     RDKit          3D
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -6.5936    1.8781    5.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.0529    4.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    1.6001    2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    1.5654    2.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.9810    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    1.1144    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5881    1.6386   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.8057    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.4536    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533   -0.6485   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316   -1.8254   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -3.0989   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739   -3.9533   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -4.3732   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -4.0800   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -3.4140   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.8830   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -5.1393   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.8979   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -4.2900   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -4.0942   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -4.4323   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -3.5644   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -3.4096   -1.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1521   -1.9988   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.0713   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1344    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -2.0395    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.1223    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4522    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.4125    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.8433    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.8047    1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    4.2449    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    5.1740    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    5.2063    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    6.2009   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    5.8685   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    4.4978   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    4.3713   -3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    4.2862   -3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    2.9469   -3.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -4.3557   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -4.1403   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -5.1203   -1.7115 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6873   -6.4144   -2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -5.5845   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   -4.4366   -2.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -3.1604   -3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -2.6512   -3.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1587   -1.3611   -4.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -2.5879   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4791   -1.7665   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    2.9625    5.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    1.6415    6.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.4940    5.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.0264    4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8592   -3.6177   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(12-methyltetradecanoyl)oxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₁H₇₃O₁₁P

Average Molecular Weight

772.998

Monoisotopic Molecular Weight

772.489050169

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(12-methyltetradecanoyl)oxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(12-methyltetradecanoyl)oxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H73O11P/c1-4-6-22-28-37(43)29-24-19-15-10-8-7-9-11-17-21-26-31-41(46)52-39(35-51-53(47,48)50-33-38(44)32-42)34-49-40(45)30-25-20-16-13-12-14-18-23-27-36(3)5-2/h7-8,11,15,17,19,24,29,36-39,42-44H,4-6,9-10,12-14,16,18,20-23,25-28,30-35H2,1-3H3,(H,47,48)/b8-7-,17-11-,19-15-,29-24+/t36?,37-,38-,39+/m0/s1

InChI Key

VWVNREKAMNTNIV-URQVPZOHSA-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	7.09	ALOGPS
logP	9.43	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	215.04 m³·mol⁻¹	ChemAxon
Polarizability	90.66 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]+	281.503	32859911
AllCCS	[M+H-H2O]+	281.319	32859911
AllCCS	[M+Na]+	281.674	32859911
AllCCS	[M+NH4]+	281.641	32859911
AllCCS	[M-H]-	273.542	32859911
AllCCS	[M+Na-2H]-	280.487	32859911
AllCCS	[M+HCOO]-	288.139	32859911
DeepCCS	[M+H]+	268.038	30932474
DeepCCS	[M-H]-	265.642	30932474
DeepCCS	[M-2H]-	298.526	30932474
DeepCCS	[M+Na]+	273.95	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCCC	5392.8	Standard polar	33892256
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCCC	4545.0	Standard non polar	33892256
PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCCC	5459.0	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(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) 10V, Negative-QTOF	splash10-00di-0000000900-40042ced64c2f4646e9d	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) 20V, Negative-QTOF	splash10-01bc-0179320700-d3aa0d41d4f85b11bf4c	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) 40V, Negative-QTOF	splash10-01i3-0279320700-94eb0272b67cfa72a683	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(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)) (HMDB0270650)

MOL for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

3D MOL for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

3D SDF for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

3D-SDF for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

PDB for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

3D PDB for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

SMILES for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

INCHI for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

Structure for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

3D Structure for HMDB0270650 (PG(a-15:0/20:4(5Z,8Z,11Z,13E)-OH(15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra