Showing metabocard for PS(LTE4/20:0) (HMDB0282080)
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Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 18:17:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:03:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0282080 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PS(LTE4/20:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PS(LTE4/20:0) 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(LTE4/20:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of eicosanoyl 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 HMDB0282080 (PS(LTE4/20:0))Mrv1652309132120172D 66 65 0 0 1 0 999 V2000 15.1554 7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0876 6.6943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3416 6.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6635 6.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7313 7.6340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9091 7.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5535 7.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7991 8.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1210 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1888 9.7482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5106 10.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4203 9.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 10.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 10.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3406 9.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2727 9.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 10.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 11.2752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4762 11.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5440 12.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8659 12.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9337 13.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2555 14.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 15.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 15.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 15.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 15.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 15.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 14.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 14.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 13.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 12.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 12.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 11.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9003 11.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7647 9.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6969 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1856 8.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3072 7.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9347 10.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6129 9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5451 8.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 9.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0370 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7829 9.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4611 9.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2071 9.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8852 9.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6312 9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3093 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0553 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7334 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4794 9.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1575 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9035 9.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5816 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3276 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0057 8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7517 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4298 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1758 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7657 6.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6979 5.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5117 6.5769 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 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 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 1 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 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 1 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 61 62 1 0 0 0 0 62 63 1 0 0 0 0 2 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 M END 3D MOL for HMDB0282080 (PS(LTE4/20:0))HMDB0282080 RDKit 3D PS(LTE4/20:0) 153152 0 0 0 0 0 0 0 0999 V2000 -0.1665 4.4329 5.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.6138 5.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 2.3148 6.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 1.3665 6.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 0.7891 5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.6967 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 1.7669 3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 0.9350 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 1.8202 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.8257 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.9508 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.0159 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 0.1601 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 0.2676 -3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.4885 -4.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1238 -0.6094 -6.1756 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.6221 -6.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -1.4462 -5.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4657 -2.4358 -6.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.0795 -4.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -3.3531 -4.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -1.3513 -3.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.9533 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -2.8189 -1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0305 -3.2925 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.1787 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -2.7742 2.2334 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4786 -3.9617 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -1.6316 3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -3.2860 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -3.2415 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -3.7116 3.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8017 -2.8674 2.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -3.7620 4.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -4.4335 5.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -3.0750 5.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -1.9828 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -2.1084 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -3.0824 -3.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -1.0309 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 0.1045 -3.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 1.3038 -3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 2.3478 -4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 2.6659 -3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 3.3232 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 4.7413 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 5.3376 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 5.2623 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 4.2865 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 3.0961 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5826 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 1.4035 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 0.0570 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.9550 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 -2.3652 2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -2.9186 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -4.3887 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -5.1151 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -1.8237 -4.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5426 -1.7499 -3.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -2.5973 -5.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -1.8953 -6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 -1.5813 -5.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1424 -2.7479 -4.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1276 -2.5989 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 -4.0339 -4.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 5.4044 5.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 4.6650 4.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 3.8336 5.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 4.2414 6.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 3.5595 4.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.8642 5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 2.5983 7.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 0.5135 7.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 1.8539 7.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -0.0724 5.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 0.2085 6.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 2.3840 5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 2.4704 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 0.2742 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 0.3049 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 2.5196 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.5079 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 0.2523 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 1.6855 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -0.5228 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.0002 -4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 0.1239 -4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -1.4391 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.7537 -6.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -0.4913 -5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -3.3403 -6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -2.4093 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -2.5950 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -1.2336 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.7069 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -3.8591 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -3.8806 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.0103 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -3.9243 4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.2307 4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -4.7255 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -2.2514 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 -2.2559 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -2.1332 5.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -1.4541 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.7449 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 0.3888 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.3518 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 1.7139 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 0.9987 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 3.1435 -4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 1.7719 -4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 3.4089 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 1.7996 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 3.1672 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.7790 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 5.3500 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 5.0381 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 5.0865 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 6.4857 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 5.9989 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 6.1276 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 3.9010 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 4.8365 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 2.3543 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 3.5206 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 2.5972 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 3.4713 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 1.3184 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.4719 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 -0.1527 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -0.0079 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.7386 3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -0.7522 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -2.5878 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -3.0200 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.3881 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -2.8718 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -4.8426 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -4.4641 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -5.9918 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -4.4745 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -5.5472 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -2.4250 -3.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 -2.5310 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -2.6783 -6.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -3.6263 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -2.5931 -6.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 -1.0224 -6.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 -1.0634 -5.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -0.7956 -4.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4950 -4.6091 -4.0997 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 2 0 34 36 1 0 24 37 1 0 37 38 1 0 38 39 2 0 38 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 1 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 15 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 15 88 1 6 17 89 1 0 17 90 1 0 18 91 1 1 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 6 25 97 1 0 25 98 1 0 29 99 1 0 31100 1 0 31101 1 0 32102 1 6 33103 1 0 33104 1 0 36105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 56138 1 0 56139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 58144 1 0 59145 1 1 60146 1 0 61147 1 0 61148 1 0 62149 1 0 62150 1 0 63151 1 0 63152 1 0 66153 1 0 M END 3D SDF for HMDB0282080 (PS(LTE4/20:0))Mrv1652309132120172D 66 65 0 0 1 0 999 V2000 15.1554 7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0876 6.6943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3416 6.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6635 6.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7313 7.6340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9091 7.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5535 7.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7991 8.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1210 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1888 9.7482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5106 10.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4203 9.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 10.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 10.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3406 9.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2727 9.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 10.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 11.2752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4762 11.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5440 12.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8659 12.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9337 13.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2555 14.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 15.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 15.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 15.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 15.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 15.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 14.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 14.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 13.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 12.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 12.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 11.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9003 11.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7647 9.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6969 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1856 8.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3072 7.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9347 10.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6129 9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5451 8.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 9.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0370 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7829 9.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4611 9.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2071 9.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8852 9.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6312 9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3093 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0553 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7334 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4794 9.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1575 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9035 9.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5816 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3276 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0057 8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7517 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4298 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1758 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7657 6.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6979 5.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5117 6.5769 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 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 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 1 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 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 1 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 61 62 1 0 0 0 0 62 63 1 0 0 0 0 2 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 M END > <DATABASE_ID> HMDB0282080 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCCCCCCC(=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](N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C49H87N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)64-41(38-62-65(59,60)63-39-42(50)48(56)57)37-61-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,26,28,30,34,41-45,52H,3-11,13,15-21,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b14-12-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1 > <INCHI_KEY> VCMFXMVFHCQAJE-BYNDSFQUSA-N > <FORMULA> C49H87N2O13PS > <MOLECULAR_WEIGHT> 975.27 > <EXACT_MASS> 974.566649041 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 153 > <JCHEM_AVERAGE_POLARIZABILITY> 113.22412362206296 > <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-(icosanoyloxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <ALOGPS_LOGP> 3.05 > <JCHEM_LOGP> 5.799024507406247 > <ALOGPS_LOGS> -6.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 2.174694936079704 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.4671337234621689 > <JCHEM_PKA_STRONGEST_BASIC> 9.378549434241304 > <JCHEM_POLAR_SURFACE_AREA> 255.22999999999996 > <JCHEM_REFRACTIVITY> 265.77390000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 48 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.36e-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-(icosanoyloxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0282080 (PS(LTE4/20:0))HMDB0282080 RDKit 3D PS(LTE4/20:0) 153152 0 0 0 0 0 0 0 0999 V2000 -0.1665 4.4329 5.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.6138 5.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 2.3148 6.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 1.3665 6.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 0.7891 5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.6967 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 1.7669 3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 0.9350 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 1.8202 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.8257 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.9508 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.0159 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 0.1601 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 0.2676 -3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.4885 -4.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1238 -0.6094 -6.1756 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.6221 -6.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -1.4462 -5.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4657 -2.4358 -6.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.0795 -4.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -3.3531 -4.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -1.3513 -3.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.9533 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -2.8189 -1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0305 -3.2925 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.1787 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -2.7742 2.2334 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4786 -3.9617 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -1.6316 3.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -3.2860 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -3.2415 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -3.7116 3.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8017 -2.8674 2.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -3.7620 4.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -4.4335 5.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -3.0750 5.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -1.9828 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -2.1084 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -3.0824 -3.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -1.0309 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 0.1045 -3.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 1.3038 -3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 2.3478 -4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 2.6659 -3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 3.3232 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 4.7413 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 5.3376 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 5.2623 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 4.2865 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 3.0961 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5826 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 1.4035 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 0.0570 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.9550 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 -2.3652 2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -2.9186 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -4.3887 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -5.1151 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -1.8237 -4.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5426 -1.7499 -3.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -2.5973 -5.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -1.8953 -6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 -1.5813 -5.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1424 -2.7479 -4.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1276 -2.5989 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 -4.0339 -4.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 5.4044 5.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 4.6650 4.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 3.8336 5.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 4.2414 6.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 3.5595 4.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.8642 5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 2.5983 7.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 0.5135 7.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 1.8539 7.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -0.0724 5.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 0.2085 6.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 2.3840 5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 2.4704 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 0.2742 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 0.3049 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 2.5196 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.5079 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 0.2523 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 1.6855 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -0.5228 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.0002 -4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 0.1239 -4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -1.4391 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.7537 -6.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -0.4913 -5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -3.3403 -6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -2.4093 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -2.5950 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -1.2336 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.7069 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -3.8591 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -3.8806 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.0103 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -3.9243 4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -2.2307 4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -4.7255 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -2.2514 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 -2.2559 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -2.1332 5.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -1.4541 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.7449 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 0.3888 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.3518 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 1.7139 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 0.9987 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 3.1435 -4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 1.7719 -4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 3.4089 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 1.7996 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 3.1672 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.7790 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 5.3500 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 5.0381 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 5.0865 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 6.4857 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 5.9989 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 6.1276 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 3.9010 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 4.8365 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 2.3543 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 3.5206 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 2.5972 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 3.4713 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 1.3184 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.4719 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 -0.1527 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -0.0079 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.7386 3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -0.7522 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -2.5878 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -3.0200 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.3881 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -2.8718 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -4.8426 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -4.4641 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -5.9918 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -4.4745 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -5.5472 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -2.4250 -3.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 -2.5310 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -2.6783 -6.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -3.6263 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -2.5931 -6.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 -1.0224 -6.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 -1.0634 -5.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -0.7956 -4.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4950 -4.6091 -4.0997 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 2 0 34 36 1 0 24 37 1 0 37 38 1 0 38 39 2 0 38 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 1 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 15 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 15 88 1 6 17 89 1 0 17 90 1 0 18 91 1 1 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 6 25 97 1 0 25 98 1 0 29 99 1 0 31100 1 0 31101 1 0 32102 1 6 33103 1 0 33104 1 0 36105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 56138 1 0 56139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 58144 1 0 59145 1 1 60146 1 0 61147 1 0 61148 1 0 62149 1 0 62150 1 0 63151 1 0 63152 1 0 66153 1 0 M END PDB for HMDB0282080 (PS(LTE4/20:0))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 28.290 14.031 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 28.163 12.496 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.771 11.838 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 25.505 12.715 0.000 0.00 0.00 O+0 HETATM 5 P UNK 0 25.632 14.250 0.000 0.00 0.00 P+0 HETATM 6 O UNK 0 24.097 14.377 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 27.167 14.124 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 25.758 15.785 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 24.492 16.662 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 24.619 18.197 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 23.353 19.074 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 21.318 18.299 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 20.052 19.176 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 21.699 20.460 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 19.302 18.635 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 19.176 17.100 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 18.037 19.512 0.000 0.00 0.00 C+0 HETATM 18 S UNK 0 18.163 21.047 0.000 0.00 0.00 S+0 HETATM 19 C UNK 0 19.556 21.705 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 19.682 23.240 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.416 24.117 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.543 25.651 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.277 26.528 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.404 28.063 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.138 28.940 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.745 28.282 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.479 29.159 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.087 28.502 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.960 26.967 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.568 26.309 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.441 24.774 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.049 24.117 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.922 22.582 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.821 20.828 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 22.214 21.486 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 20.695 19.293 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.961 18.416 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.834 16.881 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 23.100 16.004 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 24.613 15.718 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 22.973 14.469 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 26.012 18.854 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 27.277 17.977 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 27.151 16.443 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 28.670 18.635 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.936 17.758 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.328 18.416 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 32.594 17.539 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 33.987 18.197 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.252 17.320 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.645 17.977 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 37.911 17.100 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 39.303 17.758 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 40.569 16.881 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 41.961 17.539 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 43.227 16.662 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 44.620 17.320 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 45.886 16.443 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 47.278 17.100 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 48.544 16.223 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 49.936 16.881 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 51.202 16.004 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 52.595 16.662 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 29.429 11.619 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 29.303 10.084 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 30.822 12.277 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 64 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 62 CONECT 62 61 63 CONECT 63 62 CONECT 64 2 65 66 CONECT 65 64 CONECT 66 64 MASTER 0 0 0 0 0 0 0 0 66 0 130 0 END 3D PDB for HMDB0282080 (PS(LTE4/20:0))COMPND HMDB0282080 HETATM 1 C1 UNL 1 -0.167 4.433 5.317 1.00 0.00 C HETATM 2 C2 UNL 1 -1.433 3.614 5.636 1.00 0.00 C HETATM 3 C3 UNL 1 -1.005 2.315 6.237 1.00 0.00 C HETATM 4 C4 UNL 1 -2.049 1.366 6.649 1.00 0.00 C HETATM 5 C5 UNL 1 -2.974 0.789 5.638 1.00 0.00 C HETATM 6 C6 UNL 1 -3.797 1.697 4.870 1.00 0.00 C HETATM 7 C7 UNL 1 -3.763 1.767 3.552 1.00 0.00 C HETATM 8 C8 UNL 1 -2.886 0.935 2.719 1.00 0.00 C HETATM 9 C9 UNL 1 -1.984 1.820 1.913 1.00 0.00 C HETATM 10 C10 UNL 1 -1.948 1.826 0.599 1.00 0.00 C HETATM 11 C11 UNL 1 -2.804 0.951 -0.176 1.00 0.00 C HETATM 12 C12 UNL 1 -2.693 1.016 -1.517 1.00 0.00 C HETATM 13 C13 UNL 1 -3.526 0.160 -2.381 1.00 0.00 C HETATM 14 C14 UNL 1 -3.356 0.268 -3.675 1.00 0.00 C HETATM 15 C15 UNL 1 -4.081 -0.488 -4.700 1.00 0.00 C HETATM 16 S1 UNL 1 -3.124 -0.609 -6.176 1.00 0.00 S HETATM 17 C16 UNL 1 -1.784 -1.622 -6.439 1.00 0.00 C HETATM 18 C17 UNL 1 -0.542 -1.446 -5.609 1.00 0.00 C HETATM 19 N1 UNL 1 0.466 -2.436 -6.218 1.00 0.00 N HETATM 20 C18 UNL 1 -0.722 -2.079 -4.272 1.00 0.00 C HETATM 21 O1 UNL 1 -0.786 -3.353 -4.218 1.00 0.00 O HETATM 22 O2 UNL 1 -0.808 -1.351 -3.141 1.00 0.00 O HETATM 23 C19 UNL 1 -0.966 -1.953 -1.888 1.00 0.00 C HETATM 24 C20 UNL 1 0.270 -2.819 -1.602 1.00 0.00 C HETATM 25 C21 UNL 1 0.031 -3.293 -0.154 1.00 0.00 C HETATM 26 O3 UNL 1 -0.201 -2.179 0.662 1.00 0.00 O HETATM 27 P1 UNL 1 -0.456 -2.774 2.233 1.00 0.00 P HETATM 28 O4 UNL 1 0.479 -3.962 2.411 1.00 0.00 O HETATM 29 O5 UNL 1 -0.170 -1.632 3.420 1.00 0.00 O HETATM 30 O6 UNL 1 -2.076 -3.286 2.294 1.00 0.00 O HETATM 31 C22 UNL 1 -2.546 -3.242 3.614 1.00 0.00 C HETATM 32 C23 UNL 1 -3.993 -3.712 3.588 1.00 0.00 C HETATM 33 N2 UNL 1 -4.802 -2.867 2.755 1.00 0.00 N HETATM 34 C24 UNL 1 -4.582 -3.762 4.943 1.00 0.00 C HETATM 35 O7 UNL 1 -4.036 -4.434 5.852 1.00 0.00 O HETATM 36 O8 UNL 1 -5.735 -3.075 5.228 1.00 0.00 O HETATM 37 O9 UNL 1 1.377 -1.983 -1.600 1.00 0.00 O HETATM 38 C25 UNL 1 2.557 -2.108 -2.276 1.00 0.00 C HETATM 39 O10 UNL 1 2.763 -3.082 -3.011 1.00 0.00 O HETATM 40 C26 UNL 1 3.630 -1.031 -2.126 1.00 0.00 C HETATM 41 C27 UNL 1 3.252 0.104 -3.049 1.00 0.00 C HETATM 42 C28 UNL 1 4.134 1.304 -3.008 1.00 0.00 C HETATM 43 C29 UNL 1 3.571 2.348 -4.000 1.00 0.00 C HETATM 44 C30 UNL 1 2.182 2.666 -3.712 1.00 0.00 C HETATM 45 C31 UNL 1 1.679 3.323 -2.501 1.00 0.00 C HETATM 46 C32 UNL 1 1.928 4.741 -2.283 1.00 0.00 C HETATM 47 C33 UNL 1 3.216 5.338 -2.048 1.00 0.00 C HETATM 48 C34 UNL 1 4.014 5.262 -0.841 1.00 0.00 C HETATM 49 C35 UNL 1 4.671 4.287 -0.074 1.00 0.00 C HETATM 50 C36 UNL 1 4.091 3.096 0.627 1.00 0.00 C HETATM 51 C37 UNL 1 5.262 2.583 1.452 1.00 0.00 C HETATM 52 C38 UNL 1 5.167 1.403 2.272 1.00 0.00 C HETATM 53 C39 UNL 1 5.019 0.057 1.621 1.00 0.00 C HETATM 54 C40 UNL 1 5.017 -0.955 2.780 1.00 0.00 C HETATM 55 C41 UNL 1 5.068 -2.365 2.388 1.00 0.00 C HETATM 56 C42 UNL 1 3.979 -2.919 1.516 1.00 0.00 C HETATM 57 C43 UNL 1 4.345 -4.389 1.283 1.00 0.00 C HETATM 58 C44 UNL 1 3.390 -5.115 0.411 1.00 0.00 C HETATM 59 C45 UNL 1 -4.637 -1.824 -4.242 1.00 0.00 C HETATM 60 O11 UNL 1 -5.543 -1.750 -3.215 1.00 0.00 O HETATM 61 C46 UNL 1 -5.207 -2.597 -5.431 1.00 0.00 C HETATM 62 C47 UNL 1 -6.306 -1.895 -6.135 1.00 0.00 C HETATM 63 C48 UNL 1 -7.501 -1.581 -5.274 1.00 0.00 C HETATM 64 C49 UNL 1 -8.142 -2.748 -4.684 1.00 0.00 C HETATM 65 O12 UNL 1 -9.128 -2.599 -3.926 1.00 0.00 O HETATM 66 O13 UNL 1 -7.703 -4.034 -4.929 1.00 0.00 O HETATM 67 H1 UNL 1 -0.162 5.404 5.836 1.00 0.00 H HETATM 68 H2 UNL 1 -0.143 4.665 4.218 1.00 0.00 H HETATM 69 H3 UNL 1 0.731 3.834 5.546 1.00 0.00 H HETATM 70 H4 UNL 1 -1.998 4.241 6.387 1.00 0.00 H HETATM 71 H5 UNL 1 -2.045 3.559 4.745 1.00 0.00 H HETATM 72 H6 UNL 1 -0.215 1.864 5.579 1.00 0.00 H HETATM 73 H7 UNL 1 -0.408 2.598 7.165 1.00 0.00 H HETATM 74 H8 UNL 1 -1.538 0.513 7.194 1.00 0.00 H HETATM 75 H9 UNL 1 -2.633 1.854 7.501 1.00 0.00 H HETATM 76 H10 UNL 1 -2.528 -0.072 5.087 1.00 0.00 H HETATM 77 H11 UNL 1 -3.748 0.209 6.299 1.00 0.00 H HETATM 78 H12 UNL 1 -4.505 2.384 5.360 1.00 0.00 H HETATM 79 H13 UNL 1 -4.409 2.470 3.017 1.00 0.00 H HETATM 80 H14 UNL 1 -2.191 0.274 3.274 1.00 0.00 H HETATM 81 H15 UNL 1 -3.470 0.305 2.031 1.00 0.00 H HETATM 82 H16 UNL 1 -1.300 2.520 2.419 1.00 0.00 H HETATM 83 H17 UNL 1 -1.254 2.508 0.078 1.00 0.00 H HETATM 84 H18 UNL 1 -3.520 0.252 0.164 1.00 0.00 H HETATM 85 H19 UNL 1 -2.001 1.685 -1.955 1.00 0.00 H HETATM 86 H20 UNL 1 -4.242 -0.523 -1.960 1.00 0.00 H HETATM 87 H21 UNL 1 -2.590 1.000 -4.059 1.00 0.00 H HETATM 88 H22 UNL 1 -5.025 0.124 -4.995 1.00 0.00 H HETATM 89 H23 UNL 1 -1.382 -1.439 -7.520 1.00 0.00 H HETATM 90 H24 UNL 1 -2.009 -2.754 -6.448 1.00 0.00 H HETATM 91 H25 UNL 1 -0.099 -0.491 -5.546 1.00 0.00 H HETATM 92 H26 UNL 1 -0.039 -3.340 -6.103 1.00 0.00 H HETATM 93 H27 UNL 1 1.229 -2.409 -5.508 1.00 0.00 H HETATM 94 H28 UNL 1 -1.885 -2.595 -1.844 1.00 0.00 H HETATM 95 H29 UNL 1 -1.022 -1.234 -1.045 1.00 0.00 H HETATM 96 H30 UNL 1 0.326 -3.707 -2.226 1.00 0.00 H HETATM 97 H31 UNL 1 -0.926 -3.859 -0.200 1.00 0.00 H HETATM 98 H32 UNL 1 0.839 -3.881 0.250 1.00 0.00 H HETATM 99 H33 UNL 1 0.336 -2.010 4.205 1.00 0.00 H HETATM 100 H34 UNL 1 -1.923 -3.924 4.226 1.00 0.00 H HETATM 101 H35 UNL 1 -2.448 -2.231 4.023 1.00 0.00 H HETATM 102 H36 UNL 1 -3.971 -4.726 3.124 1.00 0.00 H HETATM 103 H37 UNL 1 -5.453 -2.251 3.287 1.00 0.00 H HETATM 104 H38 UNL 1 -4.176 -2.256 2.191 1.00 0.00 H HETATM 105 H39 UNL 1 -5.782 -2.133 5.579 1.00 0.00 H HETATM 106 H40 UNL 1 4.616 -1.454 -2.385 1.00 0.00 H HETATM 107 H41 UNL 1 3.629 -0.745 -1.080 1.00 0.00 H HETATM 108 H42 UNL 1 2.170 0.389 -2.873 1.00 0.00 H HETATM 109 H43 UNL 1 3.232 -0.352 -4.079 1.00 0.00 H HETATM 110 H44 UNL 1 4.388 1.714 -2.043 1.00 0.00 H HETATM 111 H45 UNL 1 5.114 0.999 -3.488 1.00 0.00 H HETATM 112 H46 UNL 1 4.281 3.143 -4.081 1.00 0.00 H HETATM 113 H47 UNL 1 3.596 1.772 -4.984 1.00 0.00 H HETATM 114 H48 UNL 1 1.877 3.409 -4.574 1.00 0.00 H HETATM 115 H49 UNL 1 1.486 1.800 -4.031 1.00 0.00 H HETATM 116 H50 UNL 1 0.527 3.167 -2.526 1.00 0.00 H HETATM 117 H51 UNL 1 1.963 2.779 -1.552 1.00 0.00 H HETATM 118 H52 UNL 1 1.362 5.350 -3.129 1.00 0.00 H HETATM 119 H53 UNL 1 1.267 5.038 -1.341 1.00 0.00 H HETATM 120 H54 UNL 1 3.964 5.087 -2.922 1.00 0.00 H HETATM 121 H55 UNL 1 3.111 6.486 -2.348 1.00 0.00 H HETATM 122 H56 UNL 1 3.435 5.999 -0.036 1.00 0.00 H HETATM 123 H57 UNL 1 4.851 6.128 -1.038 1.00 0.00 H HETATM 124 H58 UNL 1 5.620 3.901 -0.665 1.00 0.00 H HETATM 125 H59 UNL 1 5.286 4.836 0.777 1.00 0.00 H HETATM 126 H60 UNL 1 3.644 2.354 0.003 1.00 0.00 H HETATM 127 H61 UNL 1 3.347 3.521 1.372 1.00 0.00 H HETATM 128 H62 UNL 1 6.176 2.597 0.769 1.00 0.00 H HETATM 129 H63 UNL 1 5.506 3.471 2.136 1.00 0.00 H HETATM 130 H64 UNL 1 6.136 1.318 2.875 1.00 0.00 H HETATM 131 H65 UNL 1 4.400 1.472 3.105 1.00 0.00 H HETATM 132 H66 UNL 1 5.902 -0.153 1.014 1.00 0.00 H HETATM 133 H67 UNL 1 4.046 -0.008 1.105 1.00 0.00 H HETATM 134 H68 UNL 1 5.877 -0.739 3.465 1.00 0.00 H HETATM 135 H69 UNL 1 4.105 -0.752 3.406 1.00 0.00 H HETATM 136 H70 UNL 1 6.081 -2.588 1.930 1.00 0.00 H HETATM 137 H71 UNL 1 5.090 -3.020 3.316 1.00 0.00 H HETATM 138 H72 UNL 1 3.841 -2.388 0.580 1.00 0.00 H HETATM 139 H73 UNL 1 3.028 -2.872 2.111 1.00 0.00 H HETATM 140 H74 UNL 1 4.309 -4.843 2.317 1.00 0.00 H HETATM 141 H75 UNL 1 5.402 -4.464 0.971 1.00 0.00 H HETATM 142 H76 UNL 1 3.871 -5.992 -0.115 1.00 0.00 H HETATM 143 H77 UNL 1 3.025 -4.474 -0.447 1.00 0.00 H HETATM 144 H78 UNL 1 2.516 -5.547 0.935 1.00 0.00 H HETATM 145 H79 UNL 1 -3.773 -2.425 -3.889 1.00 0.00 H HETATM 146 H80 UNL 1 -5.433 -2.531 -2.594 1.00 0.00 H HETATM 147 H81 UNL 1 -4.355 -2.678 -6.156 1.00 0.00 H HETATM 148 H82 UNL 1 -5.418 -3.626 -5.114 1.00 0.00 H HETATM 149 H83 UNL 1 -6.668 -2.593 -6.940 1.00 0.00 H HETATM 150 H84 UNL 1 -5.920 -1.022 -6.674 1.00 0.00 H HETATM 151 H85 UNL 1 -8.301 -1.063 -5.888 1.00 0.00 H HETATM 152 H86 UNL 1 -7.192 -0.796 -4.549 1.00 0.00 H HETATM 153 H87 UNL 1 -7.495 -4.609 -4.100 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 70 71 CONECT 3 4 72 73 CONECT 4 5 74 75 CONECT 5 6 76 77 CONECT 6 7 7 78 CONECT 7 8 79 CONECT 8 9 80 81 CONECT 9 10 10 82 CONECT 10 11 83 CONECT 11 12 12 84 CONECT 12 13 85 CONECT 13 14 14 86 CONECT 14 15 87 CONECT 15 16 59 88 CONECT 16 17 CONECT 17 18 89 90 CONECT 18 19 20 91 CONECT 19 92 93 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 94 95 CONECT 24 25 37 96 CONECT 25 26 97 98 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 99 CONECT 30 31 CONECT 31 32 100 101 CONECT 32 33 34 102 CONECT 33 103 104 CONECT 34 35 35 36 CONECT 36 105 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 106 107 CONECT 41 42 108 109 CONECT 42 43 110 111 CONECT 43 44 112 113 CONECT 44 45 114 115 CONECT 45 46 116 117 CONECT 46 47 118 119 CONECT 47 48 120 121 CONECT 48 49 122 123 CONECT 49 50 124 125 CONECT 50 51 126 127 CONECT 51 52 128 129 CONECT 52 53 130 131 CONECT 53 54 132 133 CONECT 54 55 134 135 CONECT 55 56 136 137 CONECT 56 57 138 139 CONECT 57 58 140 141 CONECT 58 142 143 144 CONECT 59 60 61 145 CONECT 60 146 CONECT 61 62 147 148 CONECT 62 63 149 150 CONECT 63 64 151 152 CONECT 64 65 65 66 CONECT 66 153 END SMILES for HMDB0282080 (PS(LTE4/20:0))CCCCCCCCCCCCCCCCCCCC(=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](N)C(O)=O INCHI for HMDB0282080 (PS(LTE4/20:0))InChI=1S/C49H87N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)64-41(38-62-65(59,60)63-39-42(50)48(56)57)37-61-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,26,28,30,34,41-45,52H,3-11,13,15-21,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b14-12-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1 3D Structure for HMDB0282080 (PS(LTE4/20:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H87N2O13PS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 975.27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 974.566649041 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-(icosanoyloxy)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-(icosanoyloxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCC(=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](N)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H87N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)64-41(38-62-65(59,60)63-39-42(50)48(56)57)37-61-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,26,28,30,34,41-45,52H,3-11,13,15-21,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b14-12-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VCMFXMVFHCQAJE-BYNDSFQUSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Eicosanoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Leukotrienes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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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 | 156985432 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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