Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 15:39:28 UTC

Update Date

2022-11-30 20:02:55 UTC

HMDB ID

HMDB0280936

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(14:1(9Z)/LTE4)

Description

PS(14:1(9Z)/LTE4) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines 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, phosphatidylserines 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. PS(14:1(9Z)/LTE4), in particular, consists of one chain of one 9Z-tetradecenoyl at the C-1 position and one chain of Leukotriene E4 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 PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs 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 PS backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309132117392D          

 60 59  0  0  1  0            999 V2000
    8.5356  -11.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7767  -10.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5806  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432  -10.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021  -11.4499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911  -11.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131  -11.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609  -12.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236  -12.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825  -13.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1786  -13.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159  -13.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121  -13.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709  -14.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494  -12.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456  -12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829  -12.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790  -12.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498  -11.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833  -11.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244  -10.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -9.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -9.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452  -14.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490  -14.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902  -13.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117  -14.6521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6705  -15.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -14.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782  -15.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0821  -14.8842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6448  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036  -16.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663  -16.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7251  -17.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2878  -18.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0917  -18.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328  -17.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1367  -17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3778  -16.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151  -15.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0563  -14.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936  -14.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7348  -13.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5386  -13.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3232  -14.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7605  -13.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1271  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3682  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1721  -12.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4132  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505  -11.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171  -11.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -8.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -9.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 10 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 35 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 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
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END

HMDB0280936
     RDKit          3D
PS(14:1(9Z)/LTE4)
133132  0  0  0  0  0  0  0  0999 V2000
    4.3531   -1.4647    5.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -0.3313    5.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.9789    5.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.1440    5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    3.4092    5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.2445    4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    4.1295    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    4.1808    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    3.2488    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.7289    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    1.9627    2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.2604    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.1657    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.9603    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.8702    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.2196    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.4280    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -3.8778    0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6325   -2.6319   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.7206   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.0037   -1.6831 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6940    0.3769   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.3026   -3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.9235   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.2993   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -2.1254   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2051   -2.6911   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3096    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -0.5050    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -1.6179    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -4.0974   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -5.1367   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -5.9149   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -5.2989   -2.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5182   -5.1668   -1.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -4.5397   -3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -4.2281   -5.0318 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.4750   -5.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4052   -2.0364   -4.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.8545   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.4305   -3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.6930   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.2204   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    2.3719   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    3.0663   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    4.5498   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    5.3507   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    4.8800    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    5.5475    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    5.8253    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    4.7383    3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    3.8313    4.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.2709   -6.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304   -1.0207   -7.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.9640   -7.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.4521   -6.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -1.4780   -7.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.2813   -8.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.7715   -7.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.1985   -9.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.1407    5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -2.1904    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -2.0551    6.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.3723    4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.3171    5.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.9632    5.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.0470    6.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.9919    4.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    2.1985    5.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.6111    6.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    5.1447    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    3.1661    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962    4.9534    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    4.4111    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    5.2457    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3098    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    3.6299   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.6247    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.1587    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    1.2435    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    2.7437    3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    2.0534    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.9476    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.2047    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    0.6200    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -3.7069    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -4.1914    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -4.6443    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -2.3850    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -2.9903   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -2.0986   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.3637   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.0112    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.9518    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.2699   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.7052   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.8443    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -6.4350   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -5.4845   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -5.9669   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.6040   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -5.1652   -4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -1.8779   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -2.5940   -4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -0.2225   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.0539   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.2101   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982    0.7315   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    2.7036   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.6891   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    2.8358   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    4.9791   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    6.4324   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    3.7750    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    4.7494    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    4.8576    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    6.4669    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    6.3096    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    6.7146    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    4.2113    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    5.2611    3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    4.3285    4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.8807    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.6161    5.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.9239   -7.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2999   -6.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.7863   -8.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -4.0607   -7.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.9751   -5.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -3.2962   -6.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -2.0837   -8.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.1625   -7.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.4565   -9.6561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 38 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  1
 19 89  1  0
 19 90  1  0
 23 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  1
 27 95  1  0
 27 96  1  0
 30 97  1  0
 34 98  1  6
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 38103  1  1
 39104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 52124  1  0
 53125  1  6
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 60133  1  0
M  END


  Mrv1652309132117392D          

 60 59  0  0  1  0            999 V2000
    8.5356  -11.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7767  -10.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5806  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432  -10.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021  -11.4499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911  -11.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131  -11.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609  -12.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236  -12.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825  -13.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1786  -13.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159  -13.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121  -13.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709  -14.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494  -12.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456  -12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829  -12.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790  -12.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498  -11.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833  -11.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244  -10.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -9.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -9.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452  -14.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490  -14.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902  -13.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117  -14.6521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6705  -15.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -14.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782  -15.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0821  -14.8842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6448  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036  -16.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663  -16.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7251  -17.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2878  -18.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0917  -18.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328  -17.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1367  -17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3778  -16.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151  -15.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0563  -14.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936  -14.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7348  -13.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5386  -13.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3232  -14.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7605  -13.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1271  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3682  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1721  -12.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4132  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505  -11.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171  -11.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -8.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -9.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 10 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 35 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 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
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0280936

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H73N2O13PS/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-39(38(46)27-26-29-40(47)48)60-34-37(45)43(52)58-35(32-56-59(53,54)57-33-36(44)42(50)51)31-55-41(49)30-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,17-18,20,22,24,28,35-39,46H,3-9,14-16,19,21,23,25-27,29-34,44-45H2,1-2H3,(H,47,48)(H,50,51)(H,53,54)/b12-10-,13-11-,18-17-,22-20+,28-24+/t35-,36+,37+,38+,39-/m1/s1

> <INCHI_KEY>
IFQDAIQOWRHBPF-OGMOZETOSA-N

> <FORMULA>
C43H73N2O13PS

> <MOLECULAR_WEIGHT>
889.09

> <EXACT_MASS>
888.457098591

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
98.08211519917973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.7697233900613827

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.174694788413196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4671336243400965

> <JCHEM_PKA_STRONGEST_BASIC>
9.378547746990785

> <JCHEM_POLAR_SURFACE_AREA>
255.23

> <JCHEM_REFRACTIVITY>
239.2845000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2S)-2-amino-2-carboxyethoxy(hydroxy)phosphoryl]oxy}-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0280936
     RDKit          3D
PS(14:1(9Z)/LTE4)
133132  0  0  0  0  0  0  0  0999 V2000
    4.3531   -1.4647    5.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -0.3313    5.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.9789    5.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.1440    5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    3.4092    5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.2445    4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    4.1295    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    4.1808    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    3.2488    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.7289    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    1.9627    2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.2604    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.1657    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.9603    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.8702    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.2196    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.4280    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -3.8778    0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6325   -2.6319   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.7206   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.0037   -1.6831 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6940    0.3769   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.3026   -3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.9235   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.2993   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -2.1254   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2051   -2.6911   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3096    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -0.5050    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -1.6179    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -4.0974   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -5.1367   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -5.9149   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -5.2989   -2.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5182   -5.1668   -1.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -4.5397   -3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -4.2281   -5.0318 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.4750   -5.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4052   -2.0364   -4.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.8545   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.4305   -3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.6930   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.2204   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    2.3719   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    3.0663   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    4.5498   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    5.3507   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    4.8800    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    5.5475    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    5.8253    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    4.7383    3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    3.8313    4.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.2709   -6.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304   -1.0207   -7.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.9640   -7.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.4521   -6.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -1.4780   -7.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.2813   -8.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.7715   -7.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.1985   -9.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.1407    5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -2.1904    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -2.0551    6.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.3723    4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.3171    5.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.9632    5.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.0470    6.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.9919    4.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    2.1985    5.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.6111    6.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    5.1447    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    3.1661    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962    4.9534    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    4.4111    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    5.2457    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3098    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    3.6299   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.6247    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.1587    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    1.2435    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    2.7437    3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    2.0534    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.9476    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.2047    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    0.6200    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -3.7069    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -4.1914    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -4.6443    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -2.3850    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -2.9903   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -2.0986   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.3637   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.0112    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.9518    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.2699   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.7052   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.8443    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -6.4350   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -5.4845   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -5.9669   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.6040   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -5.1652   -4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -1.8779   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -2.5940   -4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -0.2225   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.0539   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.2101   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982    0.7315   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    2.7036   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.6891   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    2.8358   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    4.9791   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    6.4324   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    3.7750    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    4.7494    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    4.8576    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    6.4669    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    6.3096    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    6.7146    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    4.2113    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    5.2611    3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    4.3285    4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.8807    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.6161    5.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.9239   -7.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2999   -6.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.7863   -8.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -4.0607   -7.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.9751   -5.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -3.2962   -6.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -2.0837   -8.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.1625   -7.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.4565   -9.6561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 38 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  1
 19 89  1  0
 19 90  1  0
 23 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  1
 27 95  1  0
 27 96  1  0
 30 97  1  0
 34 98  1  6
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 38103  1  1
 39104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 52124  1  0
 53125  1  6
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 60133  1  0
M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  N   UNK     0      15.933 -20.593   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      16.383 -19.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.884 -18.774   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.934 -19.900   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      18.484 -21.373   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      19.957 -21.823   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.011 -20.923   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.034 -22.846   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.084 -23.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.634 -25.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.133 -25.791   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.083 -24.665   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.583 -25.012   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.132 -26.484   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.532 -23.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.032 -24.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.981 -23.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.481 -23.452   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.431 -22.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930 -22.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.880 -21.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.379 -21.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.329 -20.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.779 -19.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.729 -18.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.228 -18.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.178 -17.388   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.684 -26.571   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.185 -26.224   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.635 -24.752   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.235 -27.351   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      21.785 -28.823   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      23.736 -27.004   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0      24.786 -28.130   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0      26.287 -27.784   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.337 -28.910   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.887 -30.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.937 -31.509   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.487 -32.982   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.537 -34.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.038 -33.761   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.488 -32.289   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.988 -31.942   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.439 -30.469   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.388 -29.343   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.838 -27.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.788 -26.744   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.238 -25.271   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.739 -24.925   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.737 -26.311   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      25.686 -25.185   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      28.237 -25.965   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.687 -24.492   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.188 -24.145   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.638 -22.673   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      29.588 -21.546   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      32.139 -22.326   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.333 -17.994   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.783 -16.522   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.832 -18.341   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   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                                                            
CONECT   50   35   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    2   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

COMPND    HMDB0280936
HETATM    1  C1  UNL     1       4.353  -1.465   5.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.258  -0.331   5.201  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.546   0.979   5.418  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.436   2.144   5.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.683   3.409   5.136  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.546   4.245   4.121  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.068   4.130   2.800  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.235   4.181   1.601  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.285   3.249   1.085  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.031   2.729   1.644  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.182   1.963   2.898  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.939   1.260   3.358  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.447   0.166   2.439  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.381  -0.960   2.263  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.657  -0.870   2.370  1.00  0.00           O  
HETATM   16  O2  UNL     1       0.924  -2.220   1.971  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.487  -3.428   1.745  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.002  -3.878   0.467  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.632  -2.632  -0.365  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.643  -1.721  -0.259  1.00  0.00           O  
HETATM   21  P1  UNL     1       1.092  -1.004  -1.683  1.00  0.00           P  
HETATM   22  O4  UNL     1       0.694   0.377  -1.517  1.00  0.00           O  
HETATM   23  O5  UNL     1       1.980  -1.303  -3.029  1.00  0.00           O  
HETATM   24  O6  UNL     1      -0.482  -1.923  -1.779  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.236  -1.299  -0.762  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.363  -2.125  -0.272  1.00  0.00           C  
HETATM   27  N1  UNL     1      -3.205  -2.691  -1.281  1.00  0.00           N  
HETATM   28  C20 UNL     1      -3.233  -1.310   0.672  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.882  -0.505   1.478  1.00  0.00           O  
HETATM   30  O8  UNL     1      -4.617  -1.618   0.525  1.00  0.00           O  
HETATM   31  O9  UNL     1       0.870  -4.097  -0.480  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.905  -5.137  -1.394  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.883  -5.915  -1.373  1.00  0.00           O  
HETATM   34  C22 UNL     1      -0.230  -5.299  -2.417  1.00  0.00           C  
HETATM   35  N2  UNL     1      -1.518  -5.167  -1.898  1.00  0.00           N  
HETATM   36  C23 UNL     1       0.177  -4.540  -3.622  1.00  0.00           C  
HETATM   37  S1  UNL     1      -0.794  -4.228  -5.032  1.00  0.00           S  
HETATM   38  C24 UNL     1      -1.246  -2.475  -5.278  1.00  0.00           C  
HETATM   39  C25 UNL     1      -2.405  -2.036  -4.584  1.00  0.00           C  
HETATM   40  C26 UNL     1      -2.489  -0.854  -3.909  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.705  -0.430  -3.208  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.739   0.693  -2.508  1.00  0.00           C  
HETATM   43  C29 UNL     1      -4.835   1.220  -1.761  1.00  0.00           C  
HETATM   44  C30 UNL     1      -4.749   2.372  -1.010  1.00  0.00           C  
HETATM   45  C31 UNL     1      -3.491   3.066  -1.016  1.00  0.00           C  
HETATM   46  C32 UNL     1      -3.547   4.550  -1.166  1.00  0.00           C  
HETATM   47  C33 UNL     1      -2.889   5.351  -0.305  1.00  0.00           C  
HETATM   48  C34 UNL     1      -2.110   4.880   0.803  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.152   5.548   2.116  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.347   5.825   2.878  1.00  0.00           C  
HETATM   51  C37 UNL     1      -4.235   4.738   3.362  1.00  0.00           C  
HETATM   52  C38 UNL     1      -3.503   3.831   4.318  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.183  -2.271  -6.799  1.00  0.00           C  
HETATM   54  O11 UNL     1      -1.430  -1.021  -7.216  1.00  0.00           O  
HETATM   55  C40 UNL     1       0.071  -2.964  -7.289  1.00  0.00           C  
HETATM   56  C41 UNL     1       1.381  -2.452  -6.845  1.00  0.00           C  
HETATM   57  C42 UNL     1       2.072  -1.478  -7.751  1.00  0.00           C  
HETATM   58  C43 UNL     1       1.400  -0.281  -8.172  1.00  0.00           C  
HETATM   59  O12 UNL     1       1.355   0.771  -7.486  1.00  0.00           O  
HETATM   60  O13 UNL     1       0.719  -0.198  -9.406  1.00  0.00           O  
HETATM   61  H1  UNL     1       3.275  -1.141   5.638  1.00  0.00           H  
HETATM   62  H2  UNL     1       4.343  -2.190   4.695  1.00  0.00           H  
HETATM   63  H3  UNL     1       4.677  -2.055   6.446  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.482  -0.372   4.098  1.00  0.00           H  
HETATM   65  H5  UNL     1       6.186  -0.317   5.798  1.00  0.00           H  
HETATM   66  H6  UNL     1       3.544   0.963   5.063  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.421   1.047   6.570  1.00  0.00           H  
HETATM   68  H8  UNL     1       6.048   1.992   4.156  1.00  0.00           H  
HETATM   69  H9  UNL     1       6.191   2.199   5.891  1.00  0.00           H  
HETATM   70  H10 UNL     1       4.245   3.611   6.112  1.00  0.00           H  
HETATM   71  H11 UNL     1       3.930   5.145   4.399  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.702   3.166   2.660  1.00  0.00           H  
HETATM   73  H13 UNL     1       5.896   4.953   2.711  1.00  0.00           H  
HETATM   74  H14 UNL     1       4.990   4.411   0.697  1.00  0.00           H  
HETATM   75  H15 UNL     1       3.708   5.246   1.569  1.00  0.00           H  
HETATM   76  H16 UNL     1       3.904   2.310   0.684  1.00  0.00           H  
HETATM   77  H17 UNL     1       3.016   3.630  -0.022  1.00  0.00           H  
HETATM   78  H18 UNL     1       1.337   3.625   1.791  1.00  0.00           H  
HETATM   79  H19 UNL     1       1.486   2.159   0.844  1.00  0.00           H  
HETATM   80  H20 UNL     1       3.016   1.244   2.871  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.334   2.744   3.719  1.00  0.00           H  
HETATM   82  H22 UNL     1       0.126   2.053   3.375  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.051   0.948   4.391  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.516  -0.205   2.807  1.00  0.00           H  
HETATM   85  H25 UNL     1       0.249   0.620   1.422  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.208  -3.707   2.602  1.00  0.00           H  
HETATM   87  H27 UNL     1       0.613  -4.191   2.016  1.00  0.00           H  
HETATM   88  H28 UNL     1       2.710  -4.644   0.366  1.00  0.00           H  
HETATM   89  H29 UNL     1       3.494  -2.385   0.266  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.951  -2.990  -1.321  1.00  0.00           H  
HETATM   91  H31 UNL     1       2.535  -2.099  -3.084  1.00  0.00           H  
HETATM   92  H32 UNL     1      -1.570  -0.364  -1.192  1.00  0.00           H  
HETATM   93  H33 UNL     1      -0.530  -1.011   0.069  1.00  0.00           H  
HETATM   94  H34 UNL     1      -1.995  -2.952   0.403  1.00  0.00           H  
HETATM   95  H35 UNL     1      -4.189  -2.270  -1.202  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.446  -3.705  -0.959  1.00  0.00           H  
HETATM   97  H37 UNL     1      -5.251  -0.844   0.445  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.127  -6.435  -2.662  1.00  0.00           H  
HETATM   99  H39 UNL     1      -2.200  -5.485  -2.667  1.00  0.00           H  
HETATM  100  H40 UNL     1      -1.657  -5.967  -1.179  1.00  0.00           H  
HETATM  101  H41 UNL     1       0.760  -3.604  -3.330  1.00  0.00           H  
HETATM  102  H42 UNL     1       1.105  -5.165  -4.012  1.00  0.00           H  
HETATM  103  H43 UNL     1      -0.328  -1.878  -4.928  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.358  -2.594  -4.473  1.00  0.00           H  
HETATM  105  H45 UNL     1      -1.641  -0.222  -3.881  1.00  0.00           H  
HETATM  106  H46 UNL     1      -4.584  -1.054  -3.226  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.777   1.210  -2.528  1.00  0.00           H  
HETATM  108  H48 UNL     1      -5.798   0.731  -1.766  1.00  0.00           H  
HETATM  109  H49 UNL     1      -5.612   2.704  -0.475  1.00  0.00           H  
HETATM  110  H50 UNL     1      -2.732   2.689  -0.315  1.00  0.00           H  
HETATM  111  H51 UNL     1      -2.931   2.836  -2.031  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.133   4.979  -1.977  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.995   6.432  -0.536  1.00  0.00           H  
HETATM  114  H54 UNL     1      -2.413   3.775   1.028  1.00  0.00           H  
HETATM  115  H55 UNL     1      -1.038   4.749   0.507  1.00  0.00           H  
HETATM  116  H56 UNL     1      -1.500   4.858   2.813  1.00  0.00           H  
HETATM  117  H57 UNL     1      -1.492   6.467   2.129  1.00  0.00           H  
HETATM  118  H58 UNL     1      -2.952   6.310   3.871  1.00  0.00           H  
HETATM  119  H59 UNL     1      -3.944   6.715   2.489  1.00  0.00           H  
HETATM  120  H60 UNL     1      -4.779   4.211   2.563  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.023   5.261   3.995  1.00  0.00           H  
HETATM  122  H62 UNL     1      -2.594   4.329   4.735  1.00  0.00           H  
HETATM  123  H63 UNL     1      -3.291   2.881   3.819  1.00  0.00           H  
HETATM  124  H64 UNL     1      -4.152   3.616   5.222  1.00  0.00           H  
HETATM  125  H65 UNL     1      -2.023  -2.924  -7.208  1.00  0.00           H  
HETATM  126  H66 UNL     1      -1.072  -0.300  -6.656  1.00  0.00           H  
HETATM  127  H67 UNL     1       0.038  -2.786  -8.420  1.00  0.00           H  
HETATM  128  H68 UNL     1      -0.068  -4.061  -7.185  1.00  0.00           H  
HETATM  129  H69 UNL     1       1.309  -1.975  -5.797  1.00  0.00           H  
HETATM  130  H70 UNL     1       2.076  -3.296  -6.645  1.00  0.00           H  
HETATM  131  H71 UNL     1       2.388  -2.084  -8.650  1.00  0.00           H  
HETATM  132  H72 UNL     1       3.053  -1.162  -7.253  1.00  0.00           H  
HETATM  133  H73 UNL     1       0.036   0.457  -9.656  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    6   70
CONECT    6    7   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   86   87
CONECT   18   19   31   88
CONECT   19   20   89   90
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   91
CONECT   24   25
CONECT   25   26   92   93
CONECT   26   27   28   94
CONECT   27   95   96
CONECT   28   29   29   30
CONECT   30   97
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   36   98
CONECT   35   99  100
CONECT   36   37  101  102
CONECT   37   38
CONECT   38   39   53  103
CONECT   39   40   40  104
CONECT   40   41  105
CONECT   41   42   42  106
CONECT   42   43  107
CONECT   43   44   44  108
CONECT   44   45  109
CONECT   45   46  110  111
CONECT   46   47   47  112
CONECT   47   48  113
CONECT   48   49  114  115
CONECT   49   50  116  117
CONECT   50   51  118  119
CONECT   51   52  120  121
CONECT   52  122  123  124
CONECT   53   54   55  125
CONECT   54  126
CONECT   55   56  127  128
CONECT   56   57  129  130
CONECT   57   58  131  132
CONECT   58   59   59   60
CONECT   60  133
END

HMDB0280936
     RDKit          3D
PS(14:1(9Z)/LTE4)
133132  0  0  0  0  0  0  0  0999 V2000
    4.3531   -1.4647    5.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -0.3313    5.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.9789    5.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.1440    5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    3.4092    5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.2445    4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    4.1295    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    4.1808    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    3.2488    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.7289    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    1.9627    2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.2604    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.1657    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.9603    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.8702    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.2196    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.4280    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -3.8778    0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6325   -2.6319   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.7206   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.0037   -1.6831 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6940    0.3769   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.3026   -3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.9235   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.2993   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -2.1254   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2051   -2.6911   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3096    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -0.5050    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -1.6179    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -4.0974   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -5.1367   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -5.9149   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -5.2989   -2.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5182   -5.1668   -1.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -4.5397   -3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -4.2281   -5.0318 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.4750   -5.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4052   -2.0364   -4.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.8545   -3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.4305   -3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.6930   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.2204   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    2.3719   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    3.0663   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    4.5498   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    5.3507   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    4.8800    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    5.5475    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    5.8253    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    4.7383    3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    3.8313    4.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.2709   -6.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304   -1.0207   -7.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.9640   -7.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.4521   -6.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -1.4780   -7.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.2813   -8.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.7715   -7.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.1985   -9.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.1407    5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -2.1904    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -2.0551    6.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.3723    4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.3171    5.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.9632    5.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.0470    6.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.9919    4.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    2.1985    5.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.6111    6.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    5.1447    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    3.1661    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962    4.9534    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    4.4111    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    5.2457    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3098    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    3.6299   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.6247    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.1587    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    1.2435    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    2.7437    3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    2.0534    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.9476    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.2047    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    0.6200    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -3.7069    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -4.1914    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -4.6443    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -2.3850    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -2.9903   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -2.0986   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.3637   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.0112    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.9518    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.2699   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.7052   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.8443    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -6.4350   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -5.4845   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -5.9669   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.6040   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -5.1652   -4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -1.8779   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -2.5940   -4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -0.2225   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.0539   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.2101   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982    0.7315   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    2.7036   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.6891   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    2.8358   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    4.9791   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    6.4324   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    3.7750    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    4.7494    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    4.8576    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    6.4669    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    6.3096    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    6.7146    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    4.2113    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    5.2611    3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    4.3285    4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.8807    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.6161    5.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.9239   -7.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2999   -6.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.7863   -8.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -4.0607   -7.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.9751   -5.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -3.2962   -6.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -2.0837   -8.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.1625   -7.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.4565   -9.6561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 38 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  1
 19 89  1  0
 19 90  1  0
 23 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  1
 27 95  1  0
 27 96  1  0
 30 97  1  0
 34 98  1  6
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 38103  1  1
 39104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 52124  1  0
 53125  1  6
 54126  1  0
 55127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 60133  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	Generator

Chemical Formula

C₄₃H₇₃N₂O₁₃PS

Average Molecular Weight

889.09

Monoisotopic Molecular Weight

888.457098591

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2S)-2-amino-2-carboxyethoxy(hydroxy)phosphoryl]oxy}-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H73N2O13PS/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-39(38(46)27-26-29-40(47)48)60-34-37(45)43(52)58-35(32-56-59(53,54)57-33-36(44)42(50)51)31-55-41(49)30-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,17-18,20,22,24,28,35-39,46H,3-9,14-16,19,21,23,25-27,29-34,44-45H2,1-2H3,(H,47,48)(H,50,51)(H,53,54)/b12-10-,13-11-,18-17-,22-20+,28-24+/t35-,36+,37+,38+,39-/m1/s1

InChI Key

IFQDAIQOWRHBPF-OGMOZETOSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0280936)

golgi apparatus membrane (HMDB: HMDB0280936)
cell membrane (HMDB: HMDB0280936)

Cell

All cells and tissues (HMDB: HMDB0280936)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0280936)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

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	1.7	ALOGPS
logP	2.77	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	255.23 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	239.28 m³·mol⁻¹	ChemAxon
Polarizability	98.08 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]+	303.243	32859911
AllCCS	[M+H-H2O]+	303.384	32859911
AllCCS	[M+Na]+	303.021	32859911
AllCCS	[M+NH4]+	303.076	32859911
AllCCS	[M-H]-	283.665	32859911
AllCCS	[M+Na-2H]-	290.753	32859911
AllCCS	[M+HCOO]-	298.515	32859911
DeepCCS	[M+H]+	301.465	30932474
DeepCCS	[M-H]-	299.57	30932474
DeepCCS	[M-2H]-	333.394	30932474
DeepCCS	[M+Na]+	307.412	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(14:1(9Z)/LTE4)	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	7256.5	Standard polar	33892256
PS(14:1(9Z)/LTE4)	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	5462.3	Standard non polar	33892256
PS(14:1(9Z)/LTE4)	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	6562.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 10V, Negative-QTOF	splash10-000i-0000000090-8c8a081ce2f53acb1425	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 20V, Negative-QTOF	splash10-000i-0000000090-0719119be1d41db88e6e	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 40V, Negative-QTOF	splash10-0h50-0034340090-de766ba8917879284bd2	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 10V, Positive-QTOF	splash10-03k9-0000000169-d397bf98cc4b9ccda597	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 20V, Positive-QTOF	splash10-03di-0000000029-e20411aa2b1d36b9e39a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 40V, Positive-QTOF	splash10-0a4i-0090000331-9f068636e99d51237620	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 10V, Positive-QTOF	splash10-000i-0000000190-49e09f6cbc1055f7e6eb	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 20V, Positive-QTOF	splash10-0udr-0010403970-278983c506a36e8db4c8	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 40V, Positive-QTOF	splash10-0udi-0010403930-d612f0c910d36ac632b9	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 10V, Positive-QTOF	splash10-14i2-0000000490-84c6c80a1171eeeb3cfe	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 20V, Positive-QTOF	splash10-14i8-0400000490-bdadc7598657cf2b651a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:1(9Z)/LTE4) 40V, Positive-QTOF	splash10-14i8-0400000490-bdadc7598657cf2b651a	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 PS(14:1(9Z)/LTE4) (HMDB0280936)

MOL for HMDB0280936 (PS(14:1(9Z)/LTE4))

3D MOL for HMDB0280936 (PS(14:1(9Z)/LTE4))

3D SDF for HMDB0280936 (PS(14:1(9Z)/LTE4))

3D-SDF for HMDB0280936 (PS(14:1(9Z)/LTE4))

PDB for HMDB0280936 (PS(14:1(9Z)/LTE4))

3D PDB for HMDB0280936 (PS(14:1(9Z)/LTE4))

SMILES for HMDB0280936 (PS(14:1(9Z)/LTE4))

INCHI for HMDB0280936 (PS(14:1(9Z)/LTE4))

Structure for HMDB0280936 (PS(14:1(9Z)/LTE4))

3D Structure for HMDB0280936 (PS(14:1(9Z)/LTE4))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra