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 18:01:56 UTC

Update Date

2022-11-30 20:03:24 UTC

HMDB ID

HMDB0281967

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(18:4(6Z,9Z,12Z,15Z)/PGD2)

Description

PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 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(18:4(6Z,9Z,12Z,15Z)/PGD2), in particular, consists of one chain of one 6Z,9Z,12Z,15Z-octadecatetraenoyl at the C-1 position and one chain of Prostaglandin D2 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


  Mrv1652309132120022D          

 59 59  0  0  1  0            999 V2000
    3.2116  -11.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675  -12.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7439  -12.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644  -12.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084  -11.8818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983  -12.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186  -11.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525  -11.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762  -10.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -9.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3407   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -9.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -8.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -9.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -8.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -8.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721  -10.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925  -10.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366  -11.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570  -11.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539  -11.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -9.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794  -10.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -7.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -7.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3508   -6.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6445   -5.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -6.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -7.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5457   -7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643   -8.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853   -8.8301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1875   -9.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -8.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8249   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645  -10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831  -10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471  -12.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -13.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707  -12.1518    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  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  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  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END

HMDB0281967
     RDKit          3D
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)
129129  0  0  0  0  0  0  0  0999 V2000
   11.5344    4.9739   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    5.9665   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    6.4983   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    6.4066    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    5.7061    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065    4.5900    2.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    3.3538    2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740    2.9141    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110    1.9531    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    0.7502   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    0.1524    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -0.2206   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -1.4611   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5900   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -3.3618    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.0668   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -3.2726   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.3795   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.3304   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.7104    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.1207    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -2.0674    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7408   -3.4636    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.3261    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -5.8840    1.7383 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5571   -6.2762    2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -7.0208    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -5.8796    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -7.1703   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.2602   -1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -6.4571   -1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -8.6918   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -9.6122   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -9.0398   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.2724    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.2045    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.0099    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.6162   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.4943   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.8574   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.1143    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1061    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    1.2915    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    1.0177    1.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9704    2.3460    1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5220    3.1228    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    2.9686    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345    1.8282   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    1.9567   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.5512   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9777    0.0672   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8228    0.6520   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2273    0.1850   -1.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6956   -0.1887    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0584    1.1878   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768    2.5056   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6363    2.4557    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6471    3.8843    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4973    4.8019   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    5.4724   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.1155   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720    4.6229   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    5.4623   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326    6.8048   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2998    7.0378   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256    6.8338    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    6.4857    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    5.4520    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    4.8662    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.5907    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    2.5326    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    3.7432    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.3126   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    0.0888   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   -0.6956    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    0.8351    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.5674   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -1.6194   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -3.3658   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -2.4107    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -4.0460    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -2.6187    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.9113   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -4.6801    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -4.0349   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.7865   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.0480    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.5447    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.6674    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.4367    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -3.8372    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -7.2669    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -7.8087   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -7.5275    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -6.9683   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -5.7212   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -7.0577   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -9.7072   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.2562   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.0018   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1349    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.1871   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.2509   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.5914   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.0929    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -0.6809    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    2.1411    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    1.6941    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.3194    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0811    2.1960    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328    4.0621    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    3.5493   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    3.6590    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -0.2271   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3274   -0.7599    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5166    1.4969   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1810   -0.7858   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4074   -1.0948    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1041    0.7748   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7760    1.2778   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0067    2.8818   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6340    3.2429   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6379    2.0340    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    1.8781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    4.2501    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1087    3.7856    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0185    5.5232    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2629    4.2776   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8342    5.3830   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 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  1  0
 50 44  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  1
 23 90  1  0
 23 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  6
 31 96  1  0
 31 97  1  0
 34 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  1
 46111  1  0
 47112  1  0
 47113  1  0
 50114  1  6
 51115  1  0
 52116  1  0
 53117  1  6
 54118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 56122  1  0
 57123  1  0
 57124  1  0
 58125  1  0
 58126  1  0
 59127  1  0
 59128  1  0
 59129  1  0
M  END


  Mrv1652309132120022D          

 59 59  0  0  1  0            999 V2000
    3.2116  -11.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675  -12.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7439  -12.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644  -12.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084  -11.8818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983  -12.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186  -11.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525  -11.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762  -10.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -9.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3407   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -9.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -8.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -9.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -8.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -8.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721  -10.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925  -10.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366  -11.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570  -11.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539  -11.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -9.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794  -10.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -7.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -7.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -7.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3508   -6.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6445   -5.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -6.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -7.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5457   -7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643   -8.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853   -8.8301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1875   -9.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -8.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8249   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645  -10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831  -10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471  -12.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -13.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707  -12.1518    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  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  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  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281967

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h5,7,9-10,12-13,15-16,19,22,29-30,35-40,46-47H,3-4,6,8,11,14,17-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,16-15-,22-19-,30-29+/t35-,36+,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
AAYATGFYAUBUGX-FXFXUUFQSA-N

> <FORMULA>
C44H70NO13P

> <MOLECULAR_WEIGHT>
852.012

> <EXACT_MASS>
851.458478316

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.36738579145108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
5.903541155995162

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178468785385784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4683346193003688

> <JCHEM_PKA_STRONGEST_BASIC>
9.376593716888722

> <JCHEM_POLAR_SURFACE_AREA>
229.20999999999998

> <JCHEM_REFRACTIVITY>
232.85370000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281967
     RDKit          3D
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)
129129  0  0  0  0  0  0  0  0999 V2000
   11.5344    4.9739   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    5.9665   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    6.4983   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    6.4066    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    5.7061    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065    4.5900    2.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    3.3538    2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740    2.9141    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110    1.9531    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    0.7502   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    0.1524    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -0.2206   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -1.4611   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5900   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -3.3618    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.0668   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -3.2726   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.3795   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.3304   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.7104    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.1207    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -2.0674    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7408   -3.4636    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.3261    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -5.8840    1.7383 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5571   -6.2762    2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -7.0208    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -5.8796    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -7.1703   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.2602   -1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -6.4571   -1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -8.6918   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -9.6122   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -9.0398   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.2724    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.2045    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.0099    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.6162   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.4943   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.8574   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.1143    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1061    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    1.2915    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    1.0177    1.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9704    2.3460    1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5220    3.1228    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    2.9686    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345    1.8282   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    1.9567   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.5512   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9777    0.0672   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8228    0.6520   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2273    0.1850   -1.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6956   -0.1887    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0584    1.1878   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768    2.5056   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6363    2.4557    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6471    3.8843    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4973    4.8019   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    5.4724   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.1155   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720    4.6229   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    5.4623   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326    6.8048   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2998    7.0378   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256    6.8338    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    6.4857    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    5.4520    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    4.8662    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.5907    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    2.5326    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    3.7432    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.3126   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    0.0888   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   -0.6956    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    0.8351    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.5674   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -1.6194   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -3.3658   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -2.4107    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -4.0460    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -2.6187    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.9113   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -4.6801    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -4.0349   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.7865   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.0480    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.5447    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.6674    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.4367    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -3.8372    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -7.2669    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -7.8087   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -7.5275    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -6.9683   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -5.7212   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -7.0577   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -9.7072   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.2562   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.0018   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1349    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.1871   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.2509   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.5914   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.0929    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -0.6809    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    2.1411    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    1.6941    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.3194    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0811    2.1960    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328    4.0621    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    3.5493   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    3.6590    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -0.2271   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3274   -0.7599    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5166    1.4969   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1810   -0.7858   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4074   -1.0948    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1041    0.7748   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7760    1.2778   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0067    2.8818   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6340    3.2429   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6379    2.0340    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    1.8781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    4.2501    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1087    3.7856    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0185    5.5232    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2629    4.2776   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8342    5.3830   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 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  1  0
 50 44  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  1
 23 90  1  0
 23 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  6
 31 96  1  0
 31 97  1  0
 34 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  1
 46111  1  0
 47112  1  0
 47113  1  0
 50114  1  6
 51115  1  0
 52116  1  0
 53117  1  6
 54118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 56122  1  0
 57123  1  0
 57124  1  0
 58125  1  0
 58126  1  0
 59127  1  0
 59128  1  0
 59129  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       5.995 -21.675   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.286 -23.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.122 -24.196   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.667 -23.692   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       3.376 -22.179   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       1.864 -22.470   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.888 -21.888   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.085 -20.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.249 -19.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.958 -18.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.503 -17.643   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.339 -18.651   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.117 -18.147   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.408 -16.634   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.281 -19.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.736 -18.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.027 -17.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.863 -16.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.154 -14.618   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.609 -14.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.773 -15.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.228 -14.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.392 -15.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.101 -17.138   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.266 -18.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.975 -19.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.519 -20.163   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.228 -21.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.773 -22.179   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.609 -21.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.154 -21.675   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.122 -17.138   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.577 -17.643   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.868 -19.155   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.741 -16.634   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.196 -17.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.361 -16.130   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.070 -14.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.234 -13.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.689 -14.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.853 -13.106   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.722 -11.571   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.403 -10.776   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.140 -10.972   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.148 -12.136   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.683 -12.005   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.353 -13.455   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.952 -14.874   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.480 -15.064   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.079 -16.483   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.150 -17.711   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.607 -16.673   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.206 -18.092   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.735 -18.283   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.334 -19.701   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.862 -19.892   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.741 -23.692   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.032 -25.204   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.905 -22.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
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   32                                                  
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   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57    2   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0281967
HETATM    1  C1  UNL     1      11.534   4.974  -2.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.622   5.966  -1.298  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.355   6.498  -0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.019   6.407   1.109  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.767   5.706   1.567  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.106   4.590   2.483  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.790   3.354   2.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.074   2.914   0.991  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.911   1.953   0.220  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.519   0.750  -0.030  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.230   0.152   0.391  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.507  -0.221  -0.828  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.161  -1.461  -1.103  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.454  -2.590  -0.242  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.346  -3.362   0.344  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.412  -4.067  -0.528  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.532  -3.273  -1.422  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.674  -2.379  -0.546  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.144  -1.330  -0.975  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.453  -2.710   0.759  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.729  -2.121   1.755  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.256  -2.067   1.435  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.741  -3.464   1.077  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.980  -4.326   2.117  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.407  -5.884   1.738  1.00  0.00           P  
HETATM   26  O4  UNL     1      -0.557  -6.276   2.823  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.653  -7.021   1.696  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.344  -5.880   0.221  1.00  0.00           O  
HETATM   29  C22 UNL     1      -0.730  -7.170  -0.098  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.420  -7.260  -1.448  1.00  0.00           C  
HETATM   31  N1  UNL     1      -2.607  -6.457  -1.490  1.00  0.00           N  
HETATM   32  C24 UNL     1      -1.799  -8.692  -1.623  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.937  -9.612  -1.634  1.00  0.00           O  
HETATM   34  O8  UNL     1      -3.122  -9.040  -1.779  1.00  0.00           O  
HETATM   35  O9  UNL     1       0.976  -1.272   0.313  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.079  -0.205   0.445  1.00  0.00           C  
HETATM   37  O10 UNL     1      -0.449   0.010   1.566  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.203   0.616  -0.737  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.403   1.494  -0.627  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.735   0.857  -0.564  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.022  -0.114   0.489  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.946   0.106   1.395  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.766   1.292   1.465  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.253   1.018   1.349  1.00  0.00           C  
HETATM   45  C33 UNL     1      -6.970   2.346   1.440  1.00  0.00           C  
HETATM   46  O11 UNL     1      -6.522   3.123   2.504  1.00  0.00           O  
HETATM   47  C34 UNL     1      -6.668   2.969   0.096  1.00  0.00           C  
HETATM   48  C35 UNL     1      -6.435   1.828  -0.831  1.00  0.00           C  
HETATM   49  O12 UNL     1      -6.164   1.957  -2.000  1.00  0.00           O  
HETATM   50  C36 UNL     1      -6.600   0.551  -0.041  1.00  0.00           C  
HETATM   51  C37 UNL     1      -7.978   0.067  -0.147  1.00  0.00           C  
HETATM   52  C38 UNL     1      -8.823   0.652  -0.983  1.00  0.00           C  
HETATM   53  C39 UNL     1     -10.227   0.185  -1.115  1.00  0.00           C  
HETATM   54  O13 UNL     1     -10.696  -0.189   0.127  1.00  0.00           O  
HETATM   55  C40 UNL     1     -11.058   1.188  -1.841  1.00  0.00           C  
HETATM   56  C41 UNL     1     -11.077   2.506  -1.166  1.00  0.00           C  
HETATM   57  C42 UNL     1     -11.636   2.456   0.228  1.00  0.00           C  
HETATM   58  C43 UNL     1     -11.647   3.884   0.817  1.00  0.00           C  
HETATM   59  C44 UNL     1     -12.497   4.802  -0.024  1.00  0.00           C  
HETATM   60  H1  UNL     1      12.022   5.472  -2.892  1.00  0.00           H  
HETATM   61  H2  UNL     1      10.914   4.116  -2.354  1.00  0.00           H  
HETATM   62  H3  UNL     1      12.272   4.623  -1.303  1.00  0.00           H  
HETATM   63  H4  UNL     1       9.689   5.462  -1.074  1.00  0.00           H  
HETATM   64  H5  UNL     1      10.433   6.805  -2.022  1.00  0.00           H  
HETATM   65  H6  UNL     1      12.300   7.038  -0.353  1.00  0.00           H  
HETATM   66  H7  UNL     1      11.626   6.834   1.915  1.00  0.00           H  
HETATM   67  H8  UNL     1       9.207   6.486   2.215  1.00  0.00           H  
HETATM   68  H9  UNL     1       9.077   5.452   0.800  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.644   4.866   3.407  1.00  0.00           H  
HETATM   70  H11 UNL     1      10.088   2.591   2.960  1.00  0.00           H  
HETATM   71  H12 UNL     1       8.100   2.533   1.319  1.00  0.00           H  
HETATM   72  H13 UNL     1       8.824   3.743   0.288  1.00  0.00           H  
HETATM   73  H14 UNL     1      10.888   2.313  -0.133  1.00  0.00           H  
HETATM   74  H15 UNL     1      10.183   0.089  -0.606  1.00  0.00           H  
HETATM   75  H16 UNL     1       8.469  -0.696   1.075  1.00  0.00           H  
HETATM   76  H17 UNL     1       7.631   0.835   1.036  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.250   0.567  -1.528  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.659  -1.619  -2.062  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.083  -3.366  -0.878  1.00  0.00           H  
HETATM   80  H21 UNL     1       8.201  -2.411   0.574  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.730  -4.046   1.185  1.00  0.00           H  
HETATM   82  H23 UNL     1       5.733  -2.619   0.973  1.00  0.00           H  
HETATM   83  H24 UNL     1       5.917  -4.911  -1.103  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.723  -4.680   0.163  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.734  -4.035  -1.790  1.00  0.00           H  
HETATM   86  H27 UNL     1       4.926  -2.786  -2.283  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.102  -1.048   1.860  1.00  0.00           H  
HETATM   88  H29 UNL     1       2.911  -2.545   2.770  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.667  -1.667   2.301  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.350  -3.437   0.897  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.211  -3.837   0.158  1.00  0.00           H  
HETATM   92  H33 UNL     1       1.889  -7.267   0.771  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.168  -7.809  -0.157  1.00  0.00           H  
HETATM   94  H35 UNL     1      -1.463  -7.527   0.652  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.759  -6.968  -2.281  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.596  -5.721  -2.244  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.459  -7.058  -1.580  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.456  -9.707  -2.452  1.00  0.00           H  
HETATM   99  H40 UNL     1       0.721   1.256  -0.913  1.00  0.00           H  
HETATM  100  H41 UNL     1      -0.246   0.002  -1.676  1.00  0.00           H  
HETATM  101  H42 UNL     1      -1.237   2.135   0.300  1.00  0.00           H  
HETATM  102  H43 UNL     1      -1.341   2.187  -1.530  1.00  0.00           H  
HETATM  103  H44 UNL     1      -2.804   0.251  -1.555  1.00  0.00           H  
HETATM  104  H45 UNL     1      -3.569   1.591  -0.733  1.00  0.00           H  
HETATM  105  H46 UNL     1      -2.467  -1.093   0.495  1.00  0.00           H  
HETATM  106  H47 UNL     1      -4.091  -0.681   2.150  1.00  0.00           H  
HETATM  107  H48 UNL     1      -4.538   2.141   0.837  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.652   1.694   2.533  1.00  0.00           H  
HETATM  109  H50 UNL     1      -6.603   0.319   2.137  1.00  0.00           H  
HETATM  110  H51 UNL     1      -8.081   2.196   1.467  1.00  0.00           H  
HETATM  111  H52 UNL     1      -6.833   4.062   2.321  1.00  0.00           H  
HETATM  112  H53 UNL     1      -7.535   3.549  -0.286  1.00  0.00           H  
HETATM  113  H54 UNL     1      -5.814   3.659   0.155  1.00  0.00           H  
HETATM  114  H55 UNL     1      -5.884  -0.227  -0.385  1.00  0.00           H  
HETATM  115  H56 UNL     1      -8.327  -0.760   0.443  1.00  0.00           H  
HETATM  116  H57 UNL     1      -8.517   1.497  -1.603  1.00  0.00           H  
HETATM  117  H58 UNL     1     -10.181  -0.786  -1.706  1.00  0.00           H  
HETATM  118  H59 UNL     1     -10.407  -1.095   0.337  1.00  0.00           H  
HETATM  119  H60 UNL     1     -12.104   0.775  -1.874  1.00  0.00           H  
HETATM  120  H61 UNL     1     -10.776   1.278  -2.917  1.00  0.00           H  
HETATM  121  H62 UNL     1     -10.007   2.882  -1.089  1.00  0.00           H  
HETATM  122  H63 UNL     1     -11.634   3.243  -1.797  1.00  0.00           H  
HETATM  123  H64 UNL     1     -12.638   2.034   0.231  1.00  0.00           H  
HETATM  124  H65 UNL     1     -10.932   1.878   0.882  1.00  0.00           H  
HETATM  125  H66 UNL     1     -10.609   4.250   0.887  1.00  0.00           H  
HETATM  126  H67 UNL     1     -12.109   3.786   1.825  1.00  0.00           H  
HETATM  127  H68 UNL     1     -13.018   5.523   0.636  1.00  0.00           H  
HETATM  128  H69 UNL     1     -13.263   4.278  -0.617  1.00  0.00           H  
HETATM  129  H70 UNL     1     -11.834   5.383  -0.706  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   35   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   32   95
CONECT   31   96   97
CONECT   32   33   33   34
CONECT   34   98
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42   42  105
CONECT   42   43  106
CONECT   43   44  107  108
CONECT   44   45   50  109
CONECT   45   46   47  110
CONECT   46  111
CONECT   47   48  112  113
CONECT   48   49   49   50
CONECT   50   51  114
CONECT   51   52   52  115
CONECT   52   53  116
CONECT   53   54   55  117
CONECT   54  118
CONECT   55   56  119  120
CONECT   56   57  121  122
CONECT   57   58  123  124
CONECT   58   59  125  126
CONECT   59  127  128  129
END

HMDB0281967
     RDKit          3D
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)
129129  0  0  0  0  0  0  0  0999 V2000
   11.5344    4.9739   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    5.9665   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    6.4983   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    6.4066    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    5.7061    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1065    4.5900    2.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    3.3538    2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740    2.9141    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110    1.9531    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    0.7502   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    0.1524    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -0.2206   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -1.4611   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5900   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -3.3618    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.0668   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -3.2726   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.3795   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.3304   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.7104    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.1207    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -2.0674    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7408   -3.4636    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.3261    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -5.8840    1.7383 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5571   -6.2762    2.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -7.0208    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -5.8796    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -7.1703   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.2602   -1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -6.4571   -1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -8.6918   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -9.6122   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -9.0398   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.2724    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.2045    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.0099    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.6162   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.4943   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.8574   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.1143    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1061    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    1.2915    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    1.0177    1.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9704    2.3460    1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5220    3.1228    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    2.9686    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345    1.8282   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    1.9567   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.5512   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9777    0.0672   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8228    0.6520   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2273    0.1850   -1.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6956   -0.1887    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0584    1.1878   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768    2.5056   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6363    2.4557    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6471    3.8843    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4973    4.8019   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    5.4724   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.1155   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720    4.6229   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    5.4623   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326    6.8048   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2998    7.0378   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256    6.8338    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    6.4857    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    5.4520    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    4.8662    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    2.5907    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    2.5326    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    3.7432    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.3126   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    0.0888   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   -0.6956    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    0.8351    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.5674   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -1.6194   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -3.3658   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -2.4107    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -4.0460    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -2.6187    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.9113   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -4.6801    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -4.0349   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.7865   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.0480    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.5447    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.6674    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.4367    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -3.8372    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -7.2669    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -7.8087   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -7.5275    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -6.9683   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -5.7212   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -7.0577   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -9.7072   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.2562   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.0018   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1349    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.1871   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.2509   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.5914   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.0929    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -0.6809    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    2.1411    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    1.6941    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    0.3194    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0811    2.1960    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328    4.0621    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    3.5493   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    3.6590    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -0.2271   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3274   -0.7599    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5166    1.4969   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1810   -0.7858   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4074   -1.0948    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1041    0.7748   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7760    1.2778   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0067    2.8818   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6340    3.2429   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6379    2.0340    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    1.8781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    4.2501    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1087    3.7856    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0185    5.5232    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2629    4.2776   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8342    5.3830   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 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  1  0
 50 44  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  1
 23 90  1  0
 23 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  6
 31 96  1  0
 31 97  1  0
 34 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  1
 46111  1  0
 47112  1  0
 47113  1  0
 50114  1  6
 51115  1  0
 52116  1  0
 53117  1  6
 54118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 56122  1  0
 57123  1  0
 57124  1  0
 58125  1  0
 58126  1  0
 59127  1  0
 59128  1  0
 59129  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoate	HMDB

Chemical Formula

C₄₄H₇₀NO₁₃P

Average Molecular Weight

852.012

Monoisotopic Molecular Weight

851.458478316

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CC1=O

InChI Identifier

InChI=1S/C44H70NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h5,7,9-10,12-13,15-16,19,22,29-30,35-40,46-47H,3-4,6,8,11,14,17-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,16-15-,22-19-,30-29+/t35-,36+,37+,38+,39-,40-/m0/s1

InChI Key

AAYATGFYAUBUGX-FXFXUUFQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diacyl-glycerol-3-phosphoserine
Glycerophosphoserine
L-alpha-amino acid
Glycerophospholipid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Dialkyl phosphate
Fatty acid ester
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclopentanol
Cyclic alcohol
Amino acid
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

All cells and tissues (HMDB: HMDB0281967)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0281967)

Golgi apparatus membrane (HMDB: HMDB0281967)
Cell membrane (HMDB: HMDB0281967)

Source

Endogenous

Endogenous (HMDB: HMDB0281967)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylserine biosynthesis (HMDB: HMDB0281967)

Role

Biological role

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	2.66	ALOGPS
logP	5.9	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.21 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	232.85 m³·mol⁻¹	ChemAxon
Polarizability	93.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	291.661	32859911
AllCCS	[M+H-H2O]+	291.822	32859911
AllCCS	[M+Na]+	291.412	32859911
AllCCS	[M+NH4]+	291.473	32859911
AllCCS	[M-H]-	280.466	32859911
AllCCS	[M+Na-2H]-	287.356	32859911
AllCCS	[M+HCOO]-	294.914	32859911
DeepCCS	[M+H]+	292.748	30932474
DeepCCS	[M-H]-	290.353	30932474
DeepCCS	[M-2H]-	323.522	30932474
DeepCCS	[M+Na]+	298.661	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CC1=O	6057.2	Standard polar	33892256
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CC1=O	4949.5	Standard non polar	33892256
PS(18:4(6Z,9Z,12Z,15Z)/PGD2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)CC1=O	6097.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 10V, Positive-QTOF	splash10-0udi-0000001090-84567c258d7f7bdfc555	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 20V, Positive-QTOF	splash10-0gb9-0001169160-8a86e420a58a8855be44	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 40V, Positive-QTOF	splash10-014i-0001169110-9d52ced658bc1c2a6789	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 10V, Positive-QTOF	splash10-00dr-0000001690-5806dbfb87e3a1b2d433	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 20V, Positive-QTOF	splash10-00di-0000000290-9ee9fd3cb58bbb45122f	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 40V, Positive-QTOF	splash10-0a4i-0090003310-2122f3d9bc465afc4bbb	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 10V, Negative-QTOF	splash10-0udi-0000000090-3d06b19655742a4eafc3	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 20V, Negative-QTOF	splash10-0udi-0000000190-1bad68e883d10f4039d1	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 40V, Negative-QTOF	splash10-0imi-0133910530-f0bc1525254021d3a6b2	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 10V, Positive-QTOF	splash10-0bmi-0000009990-f883144f148b44260184	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 20V, Positive-QTOF	splash10-0bmo-0900009990-d8e37950cd5f34c6dc1e	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(18:4(6Z,9Z,12Z,15Z)/PGD2) 40V, Positive-QTOF	splash10-0bmo-0900009990-d8e37950cd5f34c6dc1e	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

156985319

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(18:4(6Z,9Z,12Z,15Z)/PGD2) (HMDB0281967)

MOL for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

3D MOL for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

3D SDF for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

3D-SDF for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

PDB for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

3D PDB for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

SMILES for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

INCHI for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

Structure for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

3D Structure for HMDB0281967 (PS(18:4(6Z,9Z,12Z,15Z)/PGD2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra