Showing metabocard for PS(LTE4/18:4(6Z,9Z,12Z,15Z)) (HMDB0281976)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 18:03:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:03:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0281976 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PS(LTE4/18:4(6Z,9Z,12Z,15Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PS(LTE4/18:4(6Z,9Z,12Z,15Z)) 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(LTE4/18:4(6Z,9Z,12Z,15Z)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 6Z,9Z,12Z,15Z-octadecatetraenoyl 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 for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))Mrv1652309132120032D 64 63 0 0 1 0 999 V2000 3.0734 14.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 15.3797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0642 15.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 15.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 14.2356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 14.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 14.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 13.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 12.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 12.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8661 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 12.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 12.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 11.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 12.7484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0826 13.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 12.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 13.0916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 12.8628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8897 13.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 14.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 14.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 15.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 16.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 15.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 15.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 14.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 14.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 13.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 12.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 12.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 11.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 12.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1011 11.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 11.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 9.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 9.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 11.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 12.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 11.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0274 10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 9.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 8.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 8.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 7.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 6.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0090 6.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2071 7.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9998 7.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1979 8.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6035 9.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8016 10.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 15.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 16.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 15.7229 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 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 10 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 2 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 M END 3D MOL for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))HMDB0281976 RDKit 3D PS(LTE4/18:4(6Z,9Z,12Z,15Z)) 139138 0 0 0 0 0 0 0 0999 V2000 -3.9510 -1.4803 -10.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -0.9993 -9.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 0.4550 -9.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 1.0720 -8.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 0.4943 -7.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 1.1861 -5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 0.6827 -4.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -0.6817 -4.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -1.7822 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -2.7446 -5.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -2.9378 -3.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -4.2838 -3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -4.6281 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -3.7419 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -4.1109 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -4.1250 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -2.8574 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 -1.7825 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.6843 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -1.8531 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -0.7733 0.9676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7644 -1.2657 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.2471 2.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 0.8743 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 0.9854 1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 1.9573 3.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6562 3.1677 2.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 2.2928 4.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.9578 5.5021 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 0.5759 6.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2676 -0.0969 5.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -0.6280 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.2836 4.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -1.8404 3.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -2.4572 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5213 -3.0502 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -3.1837 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 -2.7389 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -1.8070 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -0.8693 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 0.5246 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 1.6496 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 1.7298 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.9520 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.0787 7.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9972 0.8250 8.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.4575 7.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.6890 6.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -3.1861 6.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -3.5921 6.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -2.8096 5.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -4.9481 6.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.1961 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 0.8846 2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.5684 3.2771 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.0218 1.8065 4.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.5526 3.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0754 2.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 3.8395 2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 5.2128 2.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7481 5.9280 2.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 5.1290 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 5.6303 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.4927 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -1.1834 -10.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -2.5523 -10.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.9258 -11.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.4967 -8.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -1.2689 -9.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 1.0809 -10.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.1756 -8.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 0.9273 -7.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 -0.5808 -7.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 2.3365 -5.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.4909 -4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -0.7091 -4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.8886 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -1.8432 -6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 -3.5344 -5.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -2.1964 -3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -2.9018 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -5.1780 -4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -5.7198 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 -3.7584 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 -2.7181 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -3.4071 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -5.1359 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -4.9219 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -4.5152 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.1247 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -2.4321 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 0.0160 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -1.8687 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -1.9832 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 1.6904 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.6690 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 3.8151 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 3.1959 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 2.6445 4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.5939 6.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.1703 6.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -0.6107 3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 -1.2952 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -1.8192 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9463 -2.4270 3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -3.4953 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -2.5581 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -4.2360 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4461 -3.3277 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 -1.6280 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -1.0156 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -0.9841 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 0.5993 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 0.5693 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 1.6872 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 2.6345 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 0.7813 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.7814 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 3.3763 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.6984 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 3.7029 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0856 8.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.5132 8.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -2.0965 7.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.8183 8.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -1.1706 7.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -1.4227 5.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -3.7360 6.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -3.3841 8.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -5.3440 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -0.9669 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 0.1681 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 0.9939 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 3.2690 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 3.9453 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 5.8189 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 5.8340 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 5.6126 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 4.8978 -0.9816 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 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 30 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 21 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 21 92 1 6 22 93 1 0 22 94 1 0 26 95 1 1 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 30100 1 1 31101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 44121 1 0 45122 1 1 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 52130 1 0 53131 1 0 53132 1 0 57133 1 0 59134 1 0 59135 1 0 60136 1 6 61137 1 0 61138 1 0 64139 1 0 M END 3D SDF for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))Mrv1652309132120032D 64 63 0 0 1 0 999 V2000 3.0734 14.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 15.3797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0642 15.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 15.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 14.2356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 14.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 14.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 13.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 12.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 12.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8661 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 12.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 12.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 11.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 12.7484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0826 13.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 12.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 13.0916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 12.8628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8897 13.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 14.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 14.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 15.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 16.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 15.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 15.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 14.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 14.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 13.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 12.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 12.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 11.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 12.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1011 11.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 11.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 9.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 9.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 11.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 12.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 11.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0274 10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 9.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 8.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 8.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 7.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 6.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0090 6.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2071 7.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9998 7.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1979 8.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6035 9.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8016 10.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 15.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 16.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 15.7229 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 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 10 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 2 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 M END > <DATABASE_ID> HMDB0281976 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C47H75N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(53)62-39(36-60-63(57,58)61-37-40(48)46(54)55)35-59-47(56)41(49)38-64-43(42(50)31-30-33-44(51)52)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-24,26,28,32,39-43,50H,3-4,6,8-10,15-16,19,25,27,29-31,33-38,48-49H2,1-2H3,(H,51,52)(H,54,55)(H,57,58)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t39-,40+,41+,42+,43-/m1/s1 > <INCHI_KEY> LGSRTYTWEZWCQR-ZCYONJRVSA-N > <FORMULA> C47H75N2O13PS > <MOLECULAR_WEIGHT> 939.15 > <EXACT_MASS> 938.472748655 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 103.06953431350567 > <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-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <ALOGPS_LOGP> 2.25 > <JCHEM_LOGP> 3.4622005507395825 > <ALOGPS_LOGS> -6.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 2.1746949360797028 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.467133723462164 > <JCHEM_PKA_STRONGEST_BASIC> 9.378549434241304 > <JCHEM_POLAR_SURFACE_AREA> 255.22999999999996 > <JCHEM_REFRACTIVITY> 261.03830000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.15e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2-amino-2-carboxyethoxy(hydroxy)phosphoryl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))HMDB0281976 RDKit 3D PS(LTE4/18:4(6Z,9Z,12Z,15Z)) 139138 0 0 0 0 0 0 0 0999 V2000 -3.9510 -1.4803 -10.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -0.9993 -9.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 0.4550 -9.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 1.0720 -8.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 0.4943 -7.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 1.1861 -5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 0.6827 -4.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -0.6817 -4.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -1.7822 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -2.7446 -5.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -2.9378 -3.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -4.2838 -3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -4.6281 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -3.7419 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -4.1109 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -4.1250 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -2.8574 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 -1.7825 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.6843 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -1.8531 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -0.7733 0.9676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7644 -1.2657 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.2471 2.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 0.8743 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 0.9854 1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 1.9573 3.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6562 3.1677 2.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 2.2928 4.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.9578 5.5021 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 0.5759 6.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2676 -0.0969 5.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -0.6280 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.2836 4.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -1.8404 3.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -2.4572 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5213 -3.0502 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -3.1837 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 -2.7389 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -1.8070 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -0.8693 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 0.5246 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 1.6496 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 1.7298 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.9520 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.0787 7.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9972 0.8250 8.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.4575 7.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.6890 6.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -3.1861 6.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -3.5921 6.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -2.8096 5.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -4.9481 6.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.1961 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 0.8846 2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.5684 3.2771 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.0218 1.8065 4.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.5526 3.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0754 2.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 3.8395 2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 5.2128 2.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7481 5.9280 2.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 5.1290 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 5.6303 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.4927 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -1.1834 -10.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -2.5523 -10.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.9258 -11.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.4967 -8.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -1.2689 -9.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 1.0809 -10.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.1756 -8.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 0.9273 -7.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 -0.5808 -7.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 2.3365 -5.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.4909 -4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -0.7091 -4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.8886 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -1.8432 -6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 -3.5344 -5.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -2.1964 -3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -2.9018 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -5.1780 -4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -5.7198 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 -3.7584 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 -2.7181 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -3.4071 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -5.1359 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -4.9219 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -4.5152 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.1247 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -2.4321 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 0.0160 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -1.8687 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -1.9832 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 1.6904 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.6690 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 3.8151 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 3.1959 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 2.6445 4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.5939 6.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.1703 6.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -0.6107 3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 -1.2952 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -1.8192 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9463 -2.4270 3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -3.4953 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -2.5581 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -4.2360 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4461 -3.3277 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 -1.6280 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -1.0156 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -0.9841 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 0.5993 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 0.5693 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 1.6872 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 2.6345 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 0.7813 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.7814 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 3.3763 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.6984 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 3.7029 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0856 8.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.5132 8.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -2.0965 7.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.8183 8.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -1.1706 7.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -1.4227 5.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -3.7360 6.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -3.3841 8.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -5.3440 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -0.9669 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 0.1681 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 0.9939 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 3.2690 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 3.9453 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 5.8189 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 5.8340 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 5.6126 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 4.8978 -0.9816 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 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 30 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 21 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 21 92 1 6 22 93 1 0 22 94 1 0 26 95 1 1 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 30100 1 1 31101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 44121 1 0 45122 1 1 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 52130 1 0 53131 1 0 53132 1 0 57133 1 0 59134 1 0 59135 1 0 60136 1 6 61137 1 0 61138 1 0 64139 1 0 M END PDB for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))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 5.737 27.214 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 6.107 28.709 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.587 29.136 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 8.696 28.068 0.000 0.00 0.00 O+0 HETATM 5 P UNK 0 8.326 26.573 0.000 0.00 0.00 P+0 HETATM 6 O UNK 0 9.821 26.203 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 6.831 26.943 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 7.956 25.078 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 9.066 24.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.696 22.516 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.217 22.088 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 6.107 23.156 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 4.627 22.729 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.258 21.234 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.518 23.797 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 3.888 25.292 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 2.038 23.370 0.000 0.00 0.00 C+0 HETATM 18 S UNK 0 0.928 24.438 0.000 0.00 0.00 S+0 HETATM 19 C UNK 0 -0.551 24.010 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.661 25.078 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.291 26.573 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.401 27.641 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.031 29.136 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.140 30.204 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.620 29.777 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.990 28.282 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.469 27.855 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.839 26.360 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.730 25.292 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.100 23.797 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.990 22.729 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.360 21.234 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.839 20.807 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.921 22.516 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 0.189 21.448 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.401 22.088 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.771 20.594 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.250 20.166 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.620 18.672 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.100 18.244 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.510 17.604 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.806 21.448 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.286 21.875 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 11.655 23.370 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 12.395 20.807 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.875 21.234 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.984 20.166 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.615 18.672 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 15.724 17.604 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.354 16.109 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.875 15.682 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.505 14.187 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.615 13.119 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.094 13.546 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.204 12.478 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.683 12.905 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 19.053 14.400 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.533 14.827 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 20.903 16.322 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 19.793 17.390 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.163 18.885 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.997 29.777 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 5.367 31.272 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 3.518 29.349 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 62 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 42 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 20 34 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 32 CONECT 32 31 33 CONECT 33 32 CONECT 34 19 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 10 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 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 CONECT 62 2 63 64 CONECT 63 62 CONECT 64 62 MASTER 0 0 0 0 0 0 0 0 64 0 126 0 END 3D PDB for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))COMPND HMDB0281976 HETATM 1 C1 UNL 1 -3.951 -1.480 -10.617 1.00 0.00 C HETATM 2 C2 UNL 1 -3.286 -0.999 -9.321 1.00 0.00 C HETATM 3 C3 UNL 1 -3.480 0.455 -9.244 1.00 0.00 C HETATM 4 C4 UNL 1 -4.092 1.072 -8.277 1.00 0.00 C HETATM 5 C5 UNL 1 -4.715 0.494 -7.056 1.00 0.00 C HETATM 6 C6 UNL 1 -4.119 1.186 -5.894 1.00 0.00 C HETATM 7 C7 UNL 1 -3.490 0.683 -4.907 1.00 0.00 C HETATM 8 C8 UNL 1 -3.144 -0.682 -4.579 1.00 0.00 C HETATM 9 C9 UNL 1 -3.438 -1.782 -5.472 1.00 0.00 C HETATM 10 C10 UNL 1 -4.272 -2.745 -5.167 1.00 0.00 C HETATM 11 C11 UNL 1 -5.041 -2.938 -3.958 1.00 0.00 C HETATM 12 C12 UNL 1 -4.859 -4.284 -3.365 1.00 0.00 C HETATM 13 C13 UNL 1 -4.449 -4.628 -2.180 1.00 0.00 C HETATM 14 C14 UNL 1 -4.038 -3.742 -1.095 1.00 0.00 C HETATM 15 C15 UNL 1 -2.687 -4.111 -0.519 1.00 0.00 C HETATM 16 C16 UNL 1 -1.567 -4.125 -1.460 1.00 0.00 C HETATM 17 C17 UNL 1 -1.185 -2.857 -2.131 1.00 0.00 C HETATM 18 C18 UNL 1 -0.730 -1.783 -1.217 1.00 0.00 C HETATM 19 O1 UNL 1 -0.282 -0.684 -1.697 1.00 0.00 O HETATM 20 O2 UNL 1 -0.738 -1.853 0.169 1.00 0.00 O HETATM 21 C19 UNL 1 -0.261 -0.773 0.968 1.00 0.00 C HETATM 22 C20 UNL 1 0.764 -1.266 1.935 1.00 0.00 C HETATM 23 O3 UNL 1 1.279 -0.247 2.727 1.00 0.00 O HETATM 24 C21 UNL 1 1.913 0.874 2.274 1.00 0.00 C HETATM 25 O4 UNL 1 2.019 0.985 1.006 1.00 0.00 O HETATM 26 C22 UNL 1 2.478 1.957 3.078 1.00 0.00 C HETATM 27 N1 UNL 1 2.656 3.168 2.271 1.00 0.00 N HETATM 28 C23 UNL 1 1.752 2.293 4.328 1.00 0.00 C HETATM 29 S1 UNL 1 1.692 0.958 5.502 1.00 0.00 S HETATM 30 C24 UNL 1 3.134 0.576 6.411 1.00 0.00 C HETATM 31 C25 UNL 1 4.268 -0.097 5.833 1.00 0.00 C HETATM 32 C26 UNL 1 4.417 -0.628 4.670 1.00 0.00 C HETATM 33 C27 UNL 1 5.675 -1.284 4.276 1.00 0.00 C HETATM 34 C28 UNL 1 5.890 -1.840 3.102 1.00 0.00 C HETATM 35 C29 UNL 1 7.188 -2.457 2.882 1.00 0.00 C HETATM 36 C30 UNL 1 7.521 -3.050 1.776 1.00 0.00 C HETATM 37 C31 UNL 1 6.658 -3.184 0.567 1.00 0.00 C HETATM 38 C32 UNL 1 7.477 -2.739 -0.583 1.00 0.00 C HETATM 39 C33 UNL 1 7.297 -1.807 -1.431 1.00 0.00 C HETATM 40 C34 UNL 1 6.155 -0.869 -1.483 1.00 0.00 C HETATM 41 C35 UNL 1 6.789 0.525 -1.402 1.00 0.00 C HETATM 42 C36 UNL 1 5.850 1.650 -1.554 1.00 0.00 C HETATM 43 C37 UNL 1 4.747 1.730 -0.540 1.00 0.00 C HETATM 44 C38 UNL 1 3.865 2.952 -0.845 1.00 0.00 C HETATM 45 C39 UNL 1 2.794 -0.079 7.772 1.00 0.00 C HETATM 46 O5 UNL 1 1.997 0.825 8.458 1.00 0.00 O HETATM 47 C40 UNL 1 2.290 -1.457 7.673 1.00 0.00 C HETATM 48 C41 UNL 1 1.033 -1.689 6.897 1.00 0.00 C HETATM 49 C42 UNL 1 0.757 -3.186 6.989 1.00 0.00 C HETATM 50 C43 UNL 1 -0.456 -3.592 6.266 1.00 0.00 C HETATM 51 O6 UNL 1 -1.179 -2.810 5.650 1.00 0.00 O HETATM 52 O7 UNL 1 -0.785 -4.948 6.295 1.00 0.00 O HETATM 53 C44 UNL 1 -1.449 -0.196 1.701 1.00 0.00 C HETATM 54 O8 UNL 1 -1.033 0.885 2.487 1.00 0.00 O HETATM 55 P1 UNL 1 -2.347 1.568 3.277 1.00 0.00 P HETATM 56 O9 UNL 1 -2.022 1.807 4.744 1.00 0.00 O HETATM 57 O10 UNL 1 -3.683 0.553 3.171 1.00 0.00 O HETATM 58 O11 UNL 1 -2.656 3.075 2.516 1.00 0.00 O HETATM 59 C45 UNL 1 -1.525 3.840 2.714 1.00 0.00 C HETATM 60 C46 UNL 1 -1.629 5.213 2.079 1.00 0.00 C HETATM 61 N2 UNL 1 -2.748 5.928 2.639 1.00 0.00 N HETATM 62 C47 UNL 1 -1.746 5.129 0.606 1.00 0.00 C HETATM 63 O12 UNL 1 -2.727 5.630 0.024 1.00 0.00 O HETATM 64 O13 UNL 1 -0.761 4.493 -0.128 1.00 0.00 O HETATM 65 H1 UNL 1 -5.026 -1.183 -10.544 1.00 0.00 H HETATM 66 H2 UNL 1 -3.840 -2.552 -10.752 1.00 0.00 H HETATM 67 H3 UNL 1 -3.535 -0.926 -11.483 1.00 0.00 H HETATM 68 H4 UNL 1 -3.737 -1.497 -8.466 1.00 0.00 H HETATM 69 H5 UNL 1 -2.223 -1.269 -9.409 1.00 0.00 H HETATM 70 H6 UNL 1 -3.083 1.081 -10.061 1.00 0.00 H HETATM 71 H7 UNL 1 -4.177 2.176 -8.343 1.00 0.00 H HETATM 72 H8 UNL 1 -5.790 0.927 -7.094 1.00 0.00 H HETATM 73 H9 UNL 1 -4.764 -0.581 -7.016 1.00 0.00 H HETATM 74 H10 UNL 1 -4.256 2.337 -5.903 1.00 0.00 H HETATM 75 H11 UNL 1 -3.139 1.491 -4.149 1.00 0.00 H HETATM 76 H12 UNL 1 -2.007 -0.709 -4.300 1.00 0.00 H HETATM 77 H13 UNL 1 -3.592 -0.889 -3.559 1.00 0.00 H HETATM 78 H14 UNL 1 -2.886 -1.843 -6.467 1.00 0.00 H HETATM 79 H15 UNL 1 -4.400 -3.534 -5.976 1.00 0.00 H HETATM 80 H16 UNL 1 -4.939 -2.196 -3.152 1.00 0.00 H HETATM 81 H17 UNL 1 -6.173 -2.902 -4.188 1.00 0.00 H HETATM 82 H18 UNL 1 -5.108 -5.178 -4.021 1.00 0.00 H HETATM 83 H19 UNL 1 -4.393 -5.720 -1.925 1.00 0.00 H HETATM 84 H20 UNL 1 -4.784 -3.758 -0.247 1.00 0.00 H HETATM 85 H21 UNL 1 -3.950 -2.718 -1.457 1.00 0.00 H HETATM 86 H22 UNL 1 -2.439 -3.407 0.333 1.00 0.00 H HETATM 87 H23 UNL 1 -2.776 -5.136 -0.066 1.00 0.00 H HETATM 88 H24 UNL 1 -1.789 -4.922 -2.237 1.00 0.00 H HETATM 89 H25 UNL 1 -0.652 -4.515 -0.947 1.00 0.00 H HETATM 90 H26 UNL 1 -0.356 -3.125 -2.855 1.00 0.00 H HETATM 91 H27 UNL 1 -1.977 -2.432 -2.747 1.00 0.00 H HETATM 92 H28 UNL 1 0.091 0.016 0.270 1.00 0.00 H HETATM 93 H29 UNL 1 1.549 -1.869 1.426 1.00 0.00 H HETATM 94 H30 UNL 1 0.253 -1.983 2.629 1.00 0.00 H HETATM 95 H31 UNL 1 3.542 1.690 3.356 1.00 0.00 H HETATM 96 H32 UNL 1 1.747 3.669 2.258 1.00 0.00 H HETATM 97 H33 UNL 1 3.316 3.815 2.797 1.00 0.00 H HETATM 98 H34 UNL 1 2.310 3.196 4.760 1.00 0.00 H HETATM 99 H35 UNL 1 0.712 2.645 4.082 1.00 0.00 H HETATM 100 H36 UNL 1 3.588 1.594 6.800 1.00 0.00 H HETATM 101 H37 UNL 1 5.160 -0.170 6.505 1.00 0.00 H HETATM 102 H38 UNL 1 3.620 -0.611 3.972 1.00 0.00 H HETATM 103 H39 UNL 1 6.473 -1.295 5.036 1.00 0.00 H HETATM 104 H40 UNL 1 5.123 -1.819 2.369 1.00 0.00 H HETATM 105 H41 UNL 1 7.946 -2.427 3.693 1.00 0.00 H HETATM 106 H42 UNL 1 8.541 -3.495 1.743 1.00 0.00 H HETATM 107 H43 UNL 1 5.771 -2.558 0.665 1.00 0.00 H HETATM 108 H44 UNL 1 6.328 -4.236 0.449 1.00 0.00 H HETATM 109 H45 UNL 1 8.446 -3.328 -0.752 1.00 0.00 H HETATM 110 H46 UNL 1 8.044 -1.628 -2.247 1.00 0.00 H HETATM 111 H47 UNL 1 5.417 -1.016 -0.699 1.00 0.00 H HETATM 112 H48 UNL 1 5.677 -0.984 -2.474 1.00 0.00 H HETATM 113 H49 UNL 1 7.611 0.599 -2.150 1.00 0.00 H HETATM 114 H50 UNL 1 7.275 0.569 -0.404 1.00 0.00 H HETATM 115 H51 UNL 1 5.350 1.687 -2.557 1.00 0.00 H HETATM 116 H52 UNL 1 6.416 2.635 -1.521 1.00 0.00 H HETATM 117 H53 UNL 1 4.163 0.781 -0.645 1.00 0.00 H HETATM 118 H54 UNL 1 5.134 1.781 0.484 1.00 0.00 H HETATM 119 H55 UNL 1 4.208 3.376 -1.831 1.00 0.00 H HETATM 120 H56 UNL 1 2.815 2.698 -0.964 1.00 0.00 H HETATM 121 H57 UNL 1 4.004 3.703 -0.058 1.00 0.00 H HETATM 122 H58 UNL 1 3.800 -0.086 8.306 1.00 0.00 H HETATM 123 H59 UNL 1 1.042 0.513 8.512 1.00 0.00 H HETATM 124 H60 UNL 1 3.123 -2.096 7.260 1.00 0.00 H HETATM 125 H61 UNL 1 2.086 -1.818 8.717 1.00 0.00 H HETATM 126 H62 UNL 1 0.157 -1.171 7.314 1.00 0.00 H HETATM 127 H63 UNL 1 1.120 -1.423 5.821 1.00 0.00 H HETATM 128 H64 UNL 1 1.652 -3.736 6.684 1.00 0.00 H HETATM 129 H65 UNL 1 0.563 -3.384 8.069 1.00 0.00 H HETATM 130 H66 UNL 1 -1.384 -5.344 7.023 1.00 0.00 H HETATM 131 H67 UNL 1 -1.957 -0.967 2.330 1.00 0.00 H HETATM 132 H68 UNL 1 -2.232 0.168 1.008 1.00 0.00 H HETATM 133 H69 UNL 1 -4.428 0.994 2.689 1.00 0.00 H HETATM 134 H70 UNL 1 -0.665 3.269 2.243 1.00 0.00 H HETATM 135 H71 UNL 1 -1.256 3.945 3.783 1.00 0.00 H HETATM 136 H72 UNL 1 -0.704 5.819 2.311 1.00 0.00 H HETATM 137 H73 UNL 1 -2.844 5.834 3.657 1.00 0.00 H HETATM 138 H74 UNL 1 -3.606 5.613 2.143 1.00 0.00 H HETATM 139 H75 UNL 1 -0.420 4.898 -0.982 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 4 70 CONECT 4 5 71 CONECT 5 6 72 73 CONECT 6 7 7 74 CONECT 7 8 75 CONECT 8 9 76 77 CONECT 9 10 10 78 CONECT 10 11 79 CONECT 11 12 80 81 CONECT 12 13 13 82 CONECT 13 14 83 CONECT 14 15 84 85 CONECT 15 16 86 87 CONECT 16 17 88 89 CONECT 17 18 90 91 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 53 92 CONECT 22 23 93 94 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 28 95 CONECT 27 96 97 CONECT 28 29 98 99 CONECT 29 30 CONECT 30 31 45 100 CONECT 31 32 32 101 CONECT 32 33 102 CONECT 33 34 34 103 CONECT 34 35 104 CONECT 35 36 36 105 CONECT 36 37 106 CONECT 37 38 107 108 CONECT 38 39 39 109 CONECT 39 40 110 CONECT 40 41 111 112 CONECT 41 42 113 114 CONECT 42 43 115 116 CONECT 43 44 117 118 CONECT 44 119 120 121 CONECT 45 46 47 122 CONECT 46 123 CONECT 47 48 124 125 CONECT 48 49 126 127 CONECT 49 50 128 129 CONECT 50 51 51 52 CONECT 52 130 CONECT 53 54 131 132 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 57 133 CONECT 58 59 CONECT 59 60 134 135 CONECT 60 61 62 136 CONECT 61 137 138 CONECT 62 63 63 64 CONECT 64 139 END SMILES for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O INCHI for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z)))InChI=1S/C47H75N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(53)62-39(36-60-63(57,58)61-37-40(48)46(54)55)35-59-47(56)41(49)38-64-43(42(50)31-30-33-44(51)52)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-24,26,28,32,39-43,50H,3-4,6,8-10,15-16,19,25,27,29-31,33-38,48-49H2,1-2H3,(H,51,52)(H,54,55)(H,57,58)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t39-,40+,41+,42+,43-/m1/s1 3D Structure for HMDB0281976 (PS(LTE4/18:4(6Z,9Z,12Z,15Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H75N2O13PS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 939.15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 938.472748655 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]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-amino-2-carboxyethoxy(hydroxy)phosphoryl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H75N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(53)62-39(36-60-63(57,58)61-37-40(48)46(54)55)35-59-47(56)41(49)38-64-43(42(50)31-30-33-44(51)52)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-24,26,28,32,39-43,50H,3-4,6,8-10,15-16,19,25,27,29-31,33-38,48-49H2,1-2H3,(H,51,52)(H,54,55)(H,57,58)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t39-,40+,41+,42+,43-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LGSRTYTWEZWCQR-ZCYONJRVSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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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 |
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