Showing metabocard for PG(LTE4/16:1(9Z)) (HMDB0268694)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-12 15:06:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:57:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0268694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PG(LTE4/16:1(9Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PG(LTE4/16:1(9Z)) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PG(LTE4/16:1(9Z)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 9Z-hexadecenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PG backbone, mainly through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0268694 (PG(LTE4/16:1(9Z)))Mrv1652309122117062D 61 60 0 0 1 0 999 V2000 10.3000 8.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2251 9.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 9.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8021 9.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4013 10.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 10.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5774 11.7588 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 11.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 11.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 12.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 13.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1017 13.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3527 14.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6786 13.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 14.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 14.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 13.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3305 12.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 13.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 13.4885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 13.8344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0087 14.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 15.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 15.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 16.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 16.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 17.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 16.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 17.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 16.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 15.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 15.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 14.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 14.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 13.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 13.3587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4844 12.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 13.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 13.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 12.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 13.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 14.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5247 14.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5996 13.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1988 14.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 14.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6218 14.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 14.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 14.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7938 14.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8687 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6177 13.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2918 13.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2169 14.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4679 14.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3930 15.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6440 16.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5691 16.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8202 17.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 21 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 12 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 M END 3D MOL for HMDB0268694 (PG(LTE4/16:1(9Z)))HMDB0268694 RDKit 3D PG(LTE4/16:1(9Z)) 139138 0 0 0 0 0 0 0 0999 V2000 -2.1454 0.0188 -4.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -1.1359 -4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -2.0968 -5.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -3.2710 -6.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -4.2873 -6.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -3.7253 -7.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -3.6572 -7.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -4.1964 -6.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -3.0597 -6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -2.6036 -5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -3.1535 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.6466 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -3.1905 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.6075 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -3.0617 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4920 -1.5795 1.6509 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.7321 2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -1.4680 3.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8036 -2.8093 3.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -1.2558 4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -2.2342 5.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 0.0141 5.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 0.4071 6.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.9221 6.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1571 2.6016 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 2.1809 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 2.9676 2.9088 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6339 4.4484 3.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 2.4769 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 2.4716 2.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 2.9478 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 2.5756 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7665 3.0686 1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 3.0620 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9483 2.5653 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 2.3842 6.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 3.1325 7.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 3.4403 8.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 3.6047 8.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 4.4528 7.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 3.7437 6.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 4.6306 5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 3.9281 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 3.5892 3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 2.8459 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 2.5177 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.9378 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 3.7697 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 3.0189 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 3.9183 -2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 3.3675 -3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 3.0659 -5.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 2.0076 -4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -3.9808 0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7495 -5.1916 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -4.2845 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -5.2025 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -5.5792 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -6.2883 3.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -6.5421 3.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -6.7097 5.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -0.2803 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 0.8508 -3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.3578 -4.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.7310 -5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -1.6308 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -1.5150 -6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -2.4302 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -2.8455 -6.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -3.7431 -5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -4.8895 -5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -5.0553 -7.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -3.2948 -8.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -3.2077 -8.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -4.8852 -7.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.6925 -5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -2.5801 -7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -1.7463 -4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -3.9852 -4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.8083 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -4.0388 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.7454 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -3.5799 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.2816 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -0.7648 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -0.9382 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -3.0595 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -3.5040 3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -0.0288 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.1605 5.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 2.2023 6.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 2.4353 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.6878 5.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 3.1385 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 4.0453 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 2.5081 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 1.4501 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3374 3.6386 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 2.6887 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 4.1760 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 2.1909 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7767 8.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 4.2323 9.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 4.7217 7.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 5.4152 7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 3.4195 5.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 2.8307 6.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 5.5699 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 4.8606 5.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 4.5249 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 2.9688 4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 2.9229 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 4.4540 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 1.8741 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 3.3519 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 1.8872 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 2.6439 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 4.2230 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 4.6370 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 2.0465 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 2.8717 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 4.9272 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 4.1442 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 2.4286 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 4.1347 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 3.9940 -5.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 2.7080 -5.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 1.3514 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 2.4060 -4.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.2795 -4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 -3.5314 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -5.6243 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -4.7122 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -3.2805 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -6.1174 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -4.6500 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -6.1622 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -4.6691 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -6.8018 5.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 24 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 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 52 53 1 0 15 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 12 80 1 0 13 81 1 0 14 82 1 0 15 83 1 1 17 84 1 0 17 85 1 0 18 86 1 1 19 87 1 0 19 88 1 0 23 89 1 0 23 90 1 0 24 91 1 1 25 92 1 0 25 93 1 0 29 94 1 0 31 95 1 0 31 96 1 0 32 97 1 6 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 53130 1 0 54131 1 6 55132 1 0 56133 1 0 56134 1 0 57135 1 0 57136 1 0 58137 1 0 58138 1 0 61139 1 0 M END 3D SDF for HMDB0268694 (PG(LTE4/16:1(9Z)))Mrv1652309122117062D 61 60 0 0 1 0 999 V2000 10.3000 8.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2251 9.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 9.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8021 9.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4013 10.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 10.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5774 11.7588 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 11.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 11.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 12.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 13.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1017 13.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3527 14.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6786 13.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 14.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 14.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 13.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3305 12.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 13.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 13.4885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 13.8344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0087 14.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 15.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 15.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 16.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 16.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 17.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 16.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 17.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 16.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 15.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 15.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 14.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 14.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 13.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 13.3587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4844 12.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 13.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 13.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 12.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 13.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 14.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5247 14.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5996 13.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1988 14.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 14.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6218 14.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 14.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 14.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7938 14.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8687 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6177 13.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2918 13.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2169 14.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4679 14.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3930 15.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6440 16.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5691 16.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8202 17.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 21 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 12 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 M END > <DATABASE_ID> HMDB0268694 > <DATABASE_NAME> hmdb > <SMILES> CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OC[C@@H](O)CO > <INCHI_IDENTIFIER> InChI=1S/C45H78NO13PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(52)59-39(36-58-60(54,55)57-34-38(48)33-47)35-56-45(53)40(46)37-61-42(41(49)29-28-31-43(50)51)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,38-42,47-49H,3-11,16-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,15-13-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1 > <INCHI_KEY> OAKHVMZKTFYLLL-QYHYMJFTSA-N > <FORMULA> C45H78NO13PS > <MOLECULAR_WEIGHT> 904.15 > <EXACT_MASS> 903.493149748 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 103.02564576081514 > <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)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <ALOGPS_LOGP> 3.24 > <JCHEM_LOGP> 7.618731797850864 > <ALOGPS_LOGS> -6.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 4.153368987772141 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8883948833216206 > <JCHEM_PKA_STRONGEST_BASIC> 7.029351086509348 > <JCHEM_POLAR_SURFACE_AREA> 232.36999999999998 > <JCHEM_REFRACTIVITY> 246.96160000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 43 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.68e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0268694 (PG(LTE4/16:1(9Z)))HMDB0268694 RDKit 3D PG(LTE4/16:1(9Z)) 139138 0 0 0 0 0 0 0 0999 V2000 -2.1454 0.0188 -4.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -1.1359 -4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -2.0968 -5.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -3.2710 -6.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -4.2873 -6.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -3.7253 -7.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -3.6572 -7.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -4.1964 -6.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -3.0597 -6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -2.6036 -5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -3.1535 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.6466 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -3.1905 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.6075 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -3.0617 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4920 -1.5795 1.6509 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.7321 2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -1.4680 3.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8036 -2.8093 3.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -1.2558 4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -2.2342 5.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 0.0141 5.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 0.4071 6.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.9221 6.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1571 2.6016 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 2.1809 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 2.9676 2.9088 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6339 4.4484 3.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 2.4769 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 2.4716 2.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 2.9478 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 2.5756 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7665 3.0686 1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 3.0620 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9483 2.5653 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 2.3842 6.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 3.1325 7.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 3.4403 8.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 3.6047 8.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 4.4528 7.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 3.7437 6.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 4.6306 5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 3.9281 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 3.5892 3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 2.8459 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 2.5177 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.9378 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 3.7697 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 3.0189 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 3.9183 -2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 3.3675 -3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 3.0659 -5.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 2.0076 -4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -3.9808 0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7495 -5.1916 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -4.2845 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -5.2025 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -5.5792 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -6.2883 3.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -6.5421 3.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -6.7097 5.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -0.2803 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 0.8508 -3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.3578 -4.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.7310 -5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -1.6308 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -1.5150 -6.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -2.4302 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -2.8455 -6.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -3.7431 -5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -4.8895 -5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -5.0553 -7.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -3.2948 -8.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -3.2077 -8.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -4.8852 -7.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.6925 -5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -2.5801 -7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -1.7463 -4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -3.9852 -4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.8083 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -4.0388 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.7454 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -3.5799 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.2816 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -0.7648 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -0.9382 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -3.0595 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -3.5040 3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -0.0288 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.1605 5.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 2.2023 6.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 2.4353 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.6878 5.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 3.1385 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 4.0453 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 2.5081 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 1.4501 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3374 3.6386 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 2.6887 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 4.1760 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 2.1909 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7767 8.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 4.2323 9.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 4.7217 7.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 5.4152 7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 3.4195 5.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 2.8307 6.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 5.5699 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 4.8606 5.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 4.5249 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 2.9688 4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 2.9229 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 4.4540 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 1.8741 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 3.3519 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 1.8872 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 2.6439 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 4.2230 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 4.6370 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 2.0465 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 2.8717 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 4.9272 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 4.1442 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 2.4286 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 4.1347 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 3.9940 -5.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 2.7080 -5.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 1.3514 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 2.4060 -4.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.2795 -4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 -3.5314 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -5.6243 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -4.7122 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -3.2805 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -6.1174 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -4.6500 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -6.1622 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -4.6691 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -6.8018 5.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 24 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 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 52 53 1 0 15 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 12 80 1 0 13 81 1 0 14 82 1 0 15 83 1 1 17 84 1 0 17 85 1 0 18 86 1 1 19 87 1 0 19 88 1 0 23 89 1 0 23 90 1 0 24 91 1 1 25 92 1 0 25 93 1 0 29 94 1 0 31 95 1 0 31 96 1 0 32 97 1 6 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 53130 1 0 54131 1 6 55132 1 0 56133 1 0 56134 1 0 57135 1 0 57136 1 0 58137 1 0 58138 1 0 61139 1 0 M END PDB for HMDB0268694 (PG(LTE4/16:1(9Z)))HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 O UNK 0 19.227 16.057 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 19.087 17.591 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.689 18.237 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 16.431 17.349 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 17.549 19.770 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 16.151 20.416 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 16.011 21.950 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 14.478 21.810 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 17.545 22.090 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 15.871 23.483 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 17.130 24.371 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.990 25.905 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.592 26.551 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 14.333 25.663 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 12.935 26.309 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 12.796 27.842 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 11.677 25.421 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 11.817 23.887 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 10.279 26.066 0.000 0.00 0.00 C+0 HETATM 20 S UNK 0 9.021 25.178 0.000 0.00 0.00 S+0 HETATM 21 C UNK 0 7.623 25.824 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.483 27.358 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.085 28.004 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.945 29.537 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.547 30.183 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.407 31.717 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.009 32.362 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.751 31.474 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.353 32.120 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.906 31.232 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.766 29.699 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.024 28.811 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.884 27.277 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.142 26.389 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.003 24.856 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.364 24.936 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 6.504 23.403 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 4.966 25.582 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.708 24.694 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.310 25.340 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.052 24.452 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 1.192 22.918 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -0.346 25.098 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 18.248 26.793 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 19.646 26.147 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 19.786 24.613 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 20.904 27.035 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.302 26.389 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 23.561 27.277 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 24.959 26.631 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 26.217 27.519 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 27.615 26.874 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.755 25.340 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.153 24.694 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 30.411 25.582 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 30.272 27.116 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 28.873 27.761 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.734 29.295 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.336 29.941 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.196 31.474 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 25.798 32.120 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 CONECT 11 10 12 CONECT 12 11 13 44 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 36 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 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 CONECT 36 21 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 12 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 120 0 END 3D PDB for HMDB0268694 (PG(LTE4/16:1(9Z)))COMPND HMDB0268694 HETATM 1 C1 UNL 1 -2.145 0.019 -4.147 1.00 0.00 C HETATM 2 C2 UNL 1 -2.887 -1.136 -4.783 1.00 0.00 C HETATM 3 C3 UNL 1 -1.857 -2.097 -5.369 1.00 0.00 C HETATM 4 C4 UNL 1 -2.527 -3.271 -6.004 1.00 0.00 C HETATM 5 C5 UNL 1 -1.626 -4.287 -6.613 1.00 0.00 C HETATM 6 C6 UNL 1 -0.822 -3.725 -7.696 1.00 0.00 C HETATM 7 C7 UNL 1 0.472 -3.657 -7.821 1.00 0.00 C HETATM 8 C8 UNL 1 1.372 -4.196 -6.764 1.00 0.00 C HETATM 9 C9 UNL 1 2.215 -3.060 -6.319 1.00 0.00 C HETATM 10 C10 UNL 1 2.242 -2.604 -5.091 1.00 0.00 C HETATM 11 C11 UNL 1 1.447 -3.154 -4.003 1.00 0.00 C HETATM 12 C12 UNL 1 1.501 -2.647 -2.784 1.00 0.00 C HETATM 13 C13 UNL 1 0.699 -3.190 -1.658 1.00 0.00 C HETATM 14 C14 UNL 1 0.804 -2.607 -0.478 1.00 0.00 C HETATM 15 C15 UNL 1 0.052 -3.062 0.711 1.00 0.00 C HETATM 16 S1 UNL 1 -0.492 -1.580 1.651 1.00 0.00 S HETATM 17 C16 UNL 1 0.938 -0.732 2.364 1.00 0.00 C HETATM 18 C17 UNL 1 1.451 -1.468 3.616 1.00 0.00 C HETATM 19 N1 UNL 1 1.804 -2.809 3.377 1.00 0.00 N HETATM 20 C18 UNL 1 0.424 -1.256 4.711 1.00 0.00 C HETATM 21 O1 UNL 1 -0.119 -2.234 5.253 1.00 0.00 O HETATM 22 O2 UNL 1 0.111 0.014 5.076 1.00 0.00 O HETATM 23 C19 UNL 1 -0.807 0.407 6.028 1.00 0.00 C HETATM 24 C20 UNL 1 -0.817 1.922 6.190 1.00 0.00 C HETATM 25 C21 UNL 1 -1.157 2.602 4.874 1.00 0.00 C HETATM 26 O3 UNL 1 -2.384 2.181 4.375 1.00 0.00 O HETATM 27 P1 UNL 1 -2.707 2.968 2.909 1.00 0.00 P HETATM 28 O4 UNL 1 -2.634 4.448 3.144 1.00 0.00 O HETATM 29 O5 UNL 1 -1.527 2.477 1.794 1.00 0.00 O HETATM 30 O6 UNL 1 -4.216 2.472 2.340 1.00 0.00 O HETATM 31 C22 UNL 1 -4.369 2.948 1.027 1.00 0.00 C HETATM 32 C23 UNL 1 -5.681 2.576 0.407 1.00 0.00 C HETATM 33 O7 UNL 1 -6.766 3.069 1.092 1.00 0.00 O HETATM 34 C24 UNL 1 -5.773 3.062 -1.034 1.00 0.00 C HETATM 35 O8 UNL 1 -6.948 2.565 -1.577 1.00 0.00 O HETATM 36 O9 UNL 1 0.438 2.384 6.651 1.00 0.00 O HETATM 37 C25 UNL 1 0.613 3.133 7.777 1.00 0.00 C HETATM 38 O10 UNL 1 -0.441 3.440 8.448 1.00 0.00 O HETATM 39 C26 UNL 1 1.900 3.605 8.278 1.00 0.00 C HETATM 40 C27 UNL 1 2.710 4.453 7.354 1.00 0.00 C HETATM 41 C28 UNL 1 3.057 3.744 6.067 1.00 0.00 C HETATM 42 C29 UNL 1 3.923 4.631 5.207 1.00 0.00 C HETATM 43 C30 UNL 1 4.281 3.928 3.926 1.00 0.00 C HETATM 44 C31 UNL 1 3.103 3.589 3.065 1.00 0.00 C HETATM 45 C32 UNL 1 3.645 2.846 1.831 1.00 0.00 C HETATM 46 C33 UNL 1 2.544 2.518 0.926 1.00 0.00 C HETATM 47 C34 UNL 1 2.504 2.938 -0.312 1.00 0.00 C HETATM 48 C35 UNL 1 3.545 3.770 -0.919 1.00 0.00 C HETATM 49 C36 UNL 1 4.154 3.019 -2.126 1.00 0.00 C HETATM 50 C37 UNL 1 5.213 3.918 -2.668 1.00 0.00 C HETATM 51 C38 UNL 1 5.943 3.367 -3.823 1.00 0.00 C HETATM 52 C39 UNL 1 5.177 3.066 -5.062 1.00 0.00 C HETATM 53 C40 UNL 1 4.129 2.008 -4.936 1.00 0.00 C HETATM 54 C41 UNL 1 -1.089 -3.981 0.460 1.00 0.00 C HETATM 55 O11 UNL 1 -0.749 -5.192 -0.138 1.00 0.00 O HETATM 56 C42 UNL 1 -1.768 -4.285 1.806 1.00 0.00 C HETATM 57 C43 UNL 1 -2.925 -5.202 1.619 1.00 0.00 C HETATM 58 C44 UNL 1 -3.667 -5.579 2.863 1.00 0.00 C HETATM 59 C45 UNL 1 -2.863 -6.288 3.877 1.00 0.00 C HETATM 60 O12 UNL 1 -1.660 -6.542 3.690 1.00 0.00 O HETATM 61 O13 UNL 1 -3.406 -6.710 5.094 1.00 0.00 O HETATM 62 H1 UNL 1 -1.805 -0.280 -3.110 1.00 0.00 H HETATM 63 H2 UNL 1 -2.881 0.851 -3.989 1.00 0.00 H HETATM 64 H3 UNL 1 -1.269 0.358 -4.732 1.00 0.00 H HETATM 65 H4 UNL 1 -3.564 -0.731 -5.558 1.00 0.00 H HETATM 66 H5 UNL 1 -3.490 -1.631 -4.003 1.00 0.00 H HETATM 67 H6 UNL 1 -1.193 -1.515 -6.029 1.00 0.00 H HETATM 68 H7 UNL 1 -1.256 -2.430 -4.481 1.00 0.00 H HETATM 69 H8 UNL 1 -3.199 -2.845 -6.814 1.00 0.00 H HETATM 70 H9 UNL 1 -3.257 -3.743 -5.290 1.00 0.00 H HETATM 71 H10 UNL 1 -1.076 -4.890 -5.863 1.00 0.00 H HETATM 72 H11 UNL 1 -2.316 -5.055 -7.096 1.00 0.00 H HETATM 73 H12 UNL 1 -1.404 -3.295 -8.536 1.00 0.00 H HETATM 74 H13 UNL 1 0.914 -3.208 -8.687 1.00 0.00 H HETATM 75 H14 UNL 1 2.078 -4.885 -7.326 1.00 0.00 H HETATM 76 H15 UNL 1 0.887 -4.693 -5.944 1.00 0.00 H HETATM 77 H16 UNL 1 2.857 -2.580 -7.084 1.00 0.00 H HETATM 78 H17 UNL 1 2.919 -1.746 -4.910 1.00 0.00 H HETATM 79 H18 UNL 1 0.802 -3.985 -4.189 1.00 0.00 H HETATM 80 H19 UNL 1 2.168 -1.808 -2.623 1.00 0.00 H HETATM 81 H20 UNL 1 0.056 -4.039 -1.838 1.00 0.00 H HETATM 82 H21 UNL 1 1.487 -1.745 -0.399 1.00 0.00 H HETATM 83 H22 UNL 1 0.770 -3.580 1.382 1.00 0.00 H HETATM 84 H23 UNL 1 0.718 0.282 2.691 1.00 0.00 H HETATM 85 H24 UNL 1 1.756 -0.765 1.624 1.00 0.00 H HETATM 86 H25 UNL 1 2.397 -0.938 3.953 1.00 0.00 H HETATM 87 H26 UNL 1 2.796 -3.059 3.654 1.00 0.00 H HETATM 88 H27 UNL 1 1.110 -3.504 3.748 1.00 0.00 H HETATM 89 H28 UNL 1 -0.727 -0.029 7.023 1.00 0.00 H HETATM 90 H29 UNL 1 -1.837 0.161 5.629 1.00 0.00 H HETATM 91 H30 UNL 1 -1.584 2.202 6.906 1.00 0.00 H HETATM 92 H31 UNL 1 -0.369 2.435 4.109 1.00 0.00 H HETATM 93 H32 UNL 1 -1.249 3.688 5.095 1.00 0.00 H HETATM 94 H33 UNL 1 -1.587 3.139 1.045 1.00 0.00 H HETATM 95 H34 UNL 1 -4.264 4.045 1.022 1.00 0.00 H HETATM 96 H35 UNL 1 -3.526 2.508 0.426 1.00 0.00 H HETATM 97 H36 UNL 1 -5.758 1.450 0.398 1.00 0.00 H HETATM 98 H37 UNL 1 -7.337 3.639 0.526 1.00 0.00 H HETATM 99 H38 UNL 1 -4.928 2.689 -1.627 1.00 0.00 H HETATM 100 H39 UNL 1 -5.806 4.176 -0.987 1.00 0.00 H HETATM 101 H40 UNL 1 -6.762 2.191 -2.477 1.00 0.00 H HETATM 102 H41 UNL 1 2.556 2.777 8.638 1.00 0.00 H HETATM 103 H42 UNL 1 1.740 4.232 9.202 1.00 0.00 H HETATM 104 H43 UNL 1 3.657 4.722 7.855 1.00 0.00 H HETATM 105 H44 UNL 1 2.187 5.415 7.156 1.00 0.00 H HETATM 106 H45 UNL 1 2.147 3.419 5.541 1.00 0.00 H HETATM 107 H46 UNL 1 3.624 2.831 6.323 1.00 0.00 H HETATM 108 H47 UNL 1 3.420 5.570 4.933 1.00 0.00 H HETATM 109 H48 UNL 1 4.889 4.861 5.723 1.00 0.00 H HETATM 110 H49 UNL 1 5.020 4.525 3.338 1.00 0.00 H HETATM 111 H50 UNL 1 4.832 2.969 4.156 1.00 0.00 H HETATM 112 H51 UNL 1 2.436 2.923 3.621 1.00 0.00 H HETATM 113 H52 UNL 1 2.549 4.454 2.705 1.00 0.00 H HETATM 114 H53 UNL 1 4.033 1.874 2.263 1.00 0.00 H HETATM 115 H54 UNL 1 4.506 3.352 1.430 1.00 0.00 H HETATM 116 H55 UNL 1 1.699 1.887 1.293 1.00 0.00 H HETATM 117 H56 UNL 1 1.643 2.644 -0.924 1.00 0.00 H HETATM 118 H57 UNL 1 4.277 4.223 -0.281 1.00 0.00 H HETATM 119 H58 UNL 1 2.989 4.637 -1.406 1.00 0.00 H HETATM 120 H59 UNL 1 4.548 2.046 -1.845 1.00 0.00 H HETATM 121 H60 UNL 1 3.275 2.872 -2.788 1.00 0.00 H HETATM 122 H61 UNL 1 4.797 4.927 -2.943 1.00 0.00 H HETATM 123 H62 UNL 1 5.971 4.144 -1.850 1.00 0.00 H HETATM 124 H63 UNL 1 6.495 2.429 -3.503 1.00 0.00 H HETATM 125 H64 UNL 1 6.742 4.135 -4.091 1.00 0.00 H HETATM 126 H65 UNL 1 4.753 3.994 -5.536 1.00 0.00 H HETATM 127 H66 UNL 1 5.907 2.708 -5.847 1.00 0.00 H HETATM 128 H67 UNL 1 4.152 1.351 -5.877 1.00 0.00 H HETATM 129 H68 UNL 1 3.088 2.406 -4.980 1.00 0.00 H HETATM 130 H69 UNL 1 4.300 1.280 -4.127 1.00 0.00 H HETATM 131 H70 UNL 1 -1.858 -3.531 -0.218 1.00 0.00 H HETATM 132 H71 UNL 1 0.037 -5.624 0.293 1.00 0.00 H HETATM 133 H72 UNL 1 -1.000 -4.712 2.477 1.00 0.00 H HETATM 134 H73 UNL 1 -2.110 -3.280 2.173 1.00 0.00 H HETATM 135 H74 UNL 1 -2.663 -6.117 1.030 1.00 0.00 H HETATM 136 H75 UNL 1 -3.672 -4.650 0.972 1.00 0.00 H HETATM 137 H76 UNL 1 -4.604 -6.162 2.611 1.00 0.00 H HETATM 138 H77 UNL 1 -4.078 -4.669 3.395 1.00 0.00 H HETATM 139 H78 UNL 1 -2.855 -6.802 5.936 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 7 73 CONECT 7 8 74 CONECT 8 9 75 76 CONECT 9 10 10 77 CONECT 10 11 78 CONECT 11 12 12 79 CONECT 12 13 80 CONECT 13 14 14 81 CONECT 14 15 82 CONECT 15 16 54 83 CONECT 16 17 CONECT 17 18 84 85 CONECT 18 19 20 86 CONECT 19 87 88 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 89 90 CONECT 24 25 36 91 CONECT 25 26 92 93 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 94 CONECT 30 31 CONECT 31 32 95 96 CONECT 32 33 34 97 CONECT 33 98 CONECT 34 35 99 100 CONECT 35 101 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 102 103 CONECT 40 41 104 105 CONECT 41 42 106 107 CONECT 42 43 108 109 CONECT 43 44 110 111 CONECT 44 45 112 113 CONECT 45 46 114 115 CONECT 46 47 47 116 CONECT 47 48 117 CONECT 48 49 118 119 CONECT 49 50 120 121 CONECT 50 51 122 123 CONECT 51 52 124 125 CONECT 52 53 126 127 CONECT 53 128 129 130 CONECT 54 55 56 131 CONECT 55 132 CONECT 56 57 133 134 CONECT 57 58 135 136 CONECT 58 59 137 138 CONECT 59 60 60 61 CONECT 61 139 END SMILES for HMDB0268694 (PG(LTE4/16:1(9Z)))CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OC[C@@H](O)CO INCHI for HMDB0268694 (PG(LTE4/16:1(9Z)))InChI=1S/C45H78NO13PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(52)59-39(36-58-60(54,55)57-34-38(48)33-47)35-56-45(53)40(46)37-61-42(41(49)29-28-31-43(50)51)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,38-42,47-49H,3-11,16-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,15-13-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1 3D Structure for HMDB0268694 (PG(LTE4/16:1(9Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H78NO13PS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 904.15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 903.493149748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy]-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)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OC[C@@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H78NO13PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(52)59-39(36-58-60(54,55)57-34-38(48)33-47)35-56-45(53)40(46)37-61-42(41(49)29-28-31-43(50)51)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,38-42,47-49H,3-11,16-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,15-13-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OAKHVMZKTFYLLL-QYHYMJFTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
|